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 12:28:22
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 0.098 0.344 0.451- 3 1.49
2 0.827 0.306 0.738- 4 1.71 5 1.86
3 0.019 0.223 0.473- 1 1.49 5 1.92
4 0.789 0.365 0.892- 19 1.21 2 1.71
5 0.889 0.312 0.565- 2 1.86 3 1.92
6 0.079 0.450 0.091-
7 0.590 0.664 0.230-
8 0.226 0.639 0.677- 21 0.59
9 0.374 0.684 0.558-
10 0.571 0.980 0.913-
11 0.929 0.818 0.248-
12 0.519 0.576 0.404-
13 0.174 0.934 0.185-
14 0.737 0.491 0.612-
15 0.040 0.519 0.497-
16 0.019 0.971 0.605-
17 0.759 0.731 0.194-
18 0.324 0.087 0.609-
19 0.813 0.459 0.821- 4 1.21
20 0.895 0.614 0.477-
21 0.270 0.656 0.706- 8 0.59
22 0.453 0.301 0.141-
23 0.104 0.891 0.533-
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)
0.097510380 0.343837910 0.451388520
0.827025260 0.305677360 0.738044680
0.019458990 0.223392400 0.472709360
0.789217780 0.365244650 0.892377420
0.889310090 0.311658890 0.565285750
0.079119790 0.449884190 0.090760260
0.590042890 0.664260250 0.230015180
0.226062700 0.639049140 0.676655760
0.374177070 0.683872410 0.557976150
0.570507290 0.979861060 0.913226390
0.929416870 0.818039150 0.248149660
0.519394580 0.575875240 0.403731770
0.174269800 0.933760090 0.185315620
0.737030460 0.490940160 0.612494510
0.040001040 0.519112870 0.496517200
0.018995600 0.970726190 0.605214180
0.758742990 0.730836770 0.194379670
0.323812530 0.086994970 0.609122970
0.813345390 0.458704400 0.820557030
0.895123130 0.613576990 0.476748280
0.270314030 0.656247720 0.705502340
0.453281270 0.301052910 0.140583490
0.103651490 0.891248690 0.532982750
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)
0.09751038 0.34383791 0.45138852
0.82702526 0.30567736 0.73804468
0.01945899 0.22339240 0.47270936
0.78921778 0.36524465 0.89237742
0.88931009 0.31165889 0.56528575
0.07911979 0.44988419 0.09076026
0.59004289 0.66426025 0.23001518
0.22606270 0.63904914 0.67665576
0.37417707 0.68387241 0.55797615
0.57050729 0.97986106 0.91322639
0.92941687 0.81803915 0.24814966
0.51939458 0.57587524 0.40373177
0.17426980 0.93376009 0.18531562
0.73703046 0.49094016 0.61249451
0.04000104 0.51911287 0.49651720
0.01899560 0.97072619 0.60521418
0.75874299 0.73083677 0.19437967
0.32381253 0.08699497 0.60912297
0.81334539 0.45870440 0.82055703
0.89512313 0.61357699 0.47674828
0.27031403 0.65624772 0.70550234
0.45328127 0.30105291 0.14058349
0.10365149 0.89124869 0.53298275
position of ions in cartesian coordinates (Angst):
1.07261418 3.43837910 4.51388520
9.09727786 3.05677360 7.38044680
0.21404889 2.23392400 4.72709360
8.68139558 3.65244650 8.92377420
9.78241099 3.11658890 5.65285750
0.87031769 4.49884190 0.90760260
6.49047179 6.64260250 2.30015180
2.48668970 6.39049140 6.76655760
4.11594777 6.83872410 5.57976150
6.27558019 9.79861060 9.13226390
10.22358557 8.18039150 2.48149660
5.71334038 5.75875240 4.03731770
1.91696780 9.33760090 1.85315620
8.10733506 4.90940160 6.12494510
0.44001144 5.19112870 4.96517200
0.20895160 9.70726190 6.05214180
8.34617289 7.30836770 1.94379670
3.56193783 0.86994970 6.09122970
8.94679929 4.58704400 8.20557030
9.84635443 6.13576990 4.76748280
2.97345433 6.56247720 7.05502340
4.98609397 3.01052910 1.40583490
1.14016639 8.91248690 5.32982750
--------------------------------------------------------------------------------------------------------
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 133291. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2264. 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 2256
Maximum index for augmentation-charges 984 (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 : 1312
total energy-change (2. order) : 0.2381691E+03 (-0.1267901E+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 = -116.92306936
-Hartree energ DENC = -1228.65268605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.13499375
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00459789
eigenvalues EBANDS = -233.93500358
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 238.16909605 eV
energy without entropy = 238.16449816 energy(sigma->0) = 238.16756342
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2389095E+03 (-0.2301405E+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 = -116.92306936
-Hartree energ DENC = -1228.65268605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.13499375
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = 0.00190125
eigenvalues EBANDS = -472.84182053
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -0.74041754 eV
energy without entropy = -0.74231880 energy(sigma->0) = -0.74105129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1680
total energy-change (2. order) :-0.6052305E+02 (-0.5581576E+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 = -116.92306936
-Hartree energ DENC = -1228.65268605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.13499375
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.06070398
eigenvalues EBANDS = -533.30226476
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.26346701 eV
energy without entropy = -61.20276303 energy(sigma->0) = -61.24323235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3908898E+01 (-0.3787047E+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 = -116.92306936
-Hartree energ DENC = -1228.65268605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.13499375
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.07439300
eigenvalues EBANDS = -537.19747376
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.17236502 eV
energy without entropy = -65.09797202 energy(sigma->0) = -65.14756736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1512429E+00 (-0.1506967E+00)
number of electron 49.9999960 magnetization 0.9776603
augmentation part 0.9445233 magnetization 0.4807825
Broyden mixing:
rms(total) = 0.22076E+01 rms(broyden)= 0.22066E+01
rms(prec ) = 0.33568E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1228.65268605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 101.13499375
PAW double counting = 1193.74450417 -1163.95454741
entropy T*S EENTRO = -0.07570645
eigenvalues EBANDS = -537.34740325
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.32360797 eV
energy without entropy = -65.24790152 energy(sigma->0) = -65.29837248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2302052E+02 (-0.1207336E+02)
number of electron 50.0000013 magnetization 0.8466878
augmentation part 0.4572966 magnetization 0.8932198
Broyden mixing:
rms(total) = 0.38022E+01 rms(broyden)= 0.37998E+01
rms(prec ) = 0.64626E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3436
0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1313.05541462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.99288213
PAW double counting = 1774.08402623 -1744.91203432
entropy T*S EENTRO = 0.02730083
eigenvalues EBANDS = -479.30812100
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.34412348 eV
energy without entropy = -88.37142431 energy(sigma->0) = -88.35322375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) : 0.3370907E+02 (-0.5497693E+01)
number of electron 49.9999969 magnetization 0.7936179
augmentation part 0.2067507 magnetization 0.4631593
Broyden mixing:
rms(total) = 0.15863E+01 rms(broyden)= 0.15840E+01
rms(prec ) = 0.24049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3387
0.3913 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1287.26232851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.71228242
PAW double counting = 1874.61716459 -1845.37963728
entropy T*S EENTRO = -0.03596096
eigenvalues EBANDS = -471.11381492
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.63505738 eV
energy without entropy = -54.59909642 energy(sigma->0) = -54.62307040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.1998434E+01 (-0.2122570E+01)
number of electron 49.9999984 magnetization 0.7048304
augmentation part 0.7175212 magnetization 0.6907765
Broyden mixing:
rms(total) = 0.21490E+01 rms(broyden)= 0.21474E+01
rms(prec ) = 0.37662E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3569
0.5897 0.3624 0.1185
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1276.73820274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.31197099
PAW double counting = 1937.10000173 -1907.74019256
entropy T*S EENTRO = 0.01807101
eigenvalues EBANDS = -483.41237724
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.63349153 eV
energy without entropy = -56.65156254 energy(sigma->0) = -56.63951520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.1377023E+01 (-0.6020579E+00)
number of electron 49.9999976 magnetization 0.6715456
augmentation part 0.5825002 magnetization -0.0527397
Broyden mixing:
rms(total) = 0.15933E+01 rms(broyden)= 0.15914E+01
rms(prec ) = 0.26746E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3306
0.7001 0.3418 0.1949 0.0857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1279.63753303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 104.58020777
PAW double counting = 2042.78091850 -2013.42158264
entropy T*S EENTRO = -0.03884620
eigenvalues EBANDS = -479.34687053
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.25646885 eV
energy without entropy = -55.21762266 energy(sigma->0) = -55.24352012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1377524E+01 (-0.3466548E+00)
number of electron 49.9999972 magnetization 0.7881208
augmentation part 0.4146051 magnetization -0.6721639
Broyden mixing:
rms(total) = 0.10069E+01 rms(broyden)= 0.10051E+01
rms(prec ) = 0.15496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3111
0.6247 0.3520 0.3520 0.1134 0.1134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1284.10273039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.09777390
PAW double counting = 2158.60357861 -2129.25267735
entropy T*S EENTRO = -0.01645940
eigenvalues EBANDS = -474.03566767
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.87894502 eV
energy without entropy = -53.86248562 energy(sigma->0) = -53.87345855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1304
total energy-change (2. order) : 0.9366986E-01 (-0.4256187E+00)
number of electron 49.9999976 magnetization 0.8838894
augmentation part 0.4684297 magnetization -0.7100952
Broyden mixing:
rms(total) = 0.82566E+00 rms(broyden)= 0.82496E+00
rms(prec ) = 0.96155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2598
0.6194 0.3518 0.3518 0.1131 0.1131 0.0097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1287.98343037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.91931686
PAW double counting = 2279.62348507 -2250.25102171
entropy T*S EENTRO = -0.08129779
eigenvalues EBANDS = -470.83956449
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.78527515 eV
energy without entropy = -53.70397736 energy(sigma->0) = -53.75817589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.3360557E+00 (-0.1437118E+00)
number of electron 49.9999978 magnetization 0.8818970
augmentation part 0.4788628 magnetization -1.1814544
Broyden mixing:
rms(total) = 0.95673E+00 rms(broyden)= 0.95641E+00
rms(prec ) = 0.10200E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2821
0.6717 0.3421 0.3421 0.1929 0.1929 0.1164 0.1164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1289.22809408
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.45132008
PAW double counting = 2311.04770639 -2281.64191189
entropy T*S EENTRO = 0.00722595
eigenvalues EBANDS = -470.58481455
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.12133083 eV
energy without entropy = -54.12855678 energy(sigma->0) = -54.12373948
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.7578409E-01 (-0.3634976E-02)
number of electron 49.9999978 magnetization 0.8971047
augmentation part 0.4787006 magnetization -1.1207442
Broyden mixing:
rms(total) = 0.95327E+00 rms(broyden)= 0.95325E+00
rms(prec ) = 0.10162E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2490
0.6701 0.3432 0.3432 0.1910 0.1910 0.1162 0.1162 0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1289.22963354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.49659891
PAW double counting = 2311.10266491 -2281.69641481
entropy T*S EENTRO = 0.00580243
eigenvalues EBANDS = -470.55180191
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.04554674 eV
energy without entropy = -54.05134916 energy(sigma->0) = -54.04748088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.4971671E-01 (-0.1979161E-02)
number of electron 49.9999977 magnetization 0.8785079
augmentation part 0.4789720 magnetization -1.3907256
Broyden mixing:
rms(total) = 0.10074E+01 rms(broyden)= 0.10073E+01
rms(prec ) = 0.10695E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3023
0.7205 0.3758 0.3758 0.3439 0.3439 0.1904 0.1204 0.1204 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1289.25335735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.52836258
PAW double counting = 2313.35751626 -2283.94919521
entropy T*S EENTRO = 0.01952351
eigenvalues EBANDS = -470.52591709
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.99583002 eV
energy without entropy = -54.01535353 energy(sigma->0) = -54.00233786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1767128E+00 (-0.4254332E-01)
number of electron 49.9999978 magnetization 0.9067142
augmentation part 0.4770797 magnetization -0.0350849
Broyden mixing:
rms(total) = 0.87674E+00 rms(broyden)= 0.87604E+00
rms(prec ) = 0.94494E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3241
0.7123 0.5065 0.5065 0.3497 0.3497 0.2261 0.2261 0.1189 0.1189 0.1260
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.14943765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.86352950
PAW double counting = 2340.84011335 -2311.42174061
entropy T*S EENTRO = -0.00594310
eigenvalues EBANDS = -470.12630159
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.17254281 eV
energy without entropy = -54.16659971 energy(sigma->0) = -54.17056178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.3619199E+00 (-0.5162720E-01)
number of electron 49.9999976 magnetization 0.9036074
augmentation part 0.4820458 magnetization -0.1558283
Broyden mixing:
rms(total) = 0.89707E+00 rms(broyden)= 0.89665E+00
rms(prec ) = 0.98240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3402
0.6986 0.5314 0.5314 0.3742 0.3742 0.2844 0.2844 0.1192 0.1192 0.2977
0.1279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.36702225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13792914
PAW double counting = 2368.38856992 -2338.96124675
entropy T*S EENTRO = 0.01149905
eigenvalues EBANDS = -470.57142906
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.53446268 eV
energy without entropy = -54.54596174 energy(sigma->0) = -54.53829570
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) : 0.1336198E+00 (-0.3582936E-02)
number of electron 49.9999976 magnetization 0.9000412
augmentation part 0.4789414 magnetization -0.1495796
Broyden mixing:
rms(total) = 0.89479E+00 rms(broyden)= 0.89478E+00
rms(prec ) = 0.96378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3748
0.5649 0.5959 0.5959 0.7196 0.3667 0.3667 0.3313 0.3313 0.2593 0.1192
0.1192 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.40040149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.15939018
PAW double counting = 2370.01586998 -2340.58849844
entropy T*S EENTRO = 0.00976399
eigenvalues EBANDS = -470.42420442
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.40084293 eV
energy without entropy = -54.41060691 energy(sigma->0) = -54.40409759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.2178564E-01 (-0.5276322E-03)
number of electron 49.9999977 magnetization 0.9055671
augmentation part 0.4785684 magnetization -0.1183132
Broyden mixing:
rms(total) = 0.89697E+00 rms(broyden)= 0.89696E+00
rms(prec ) = 0.96550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3834
0.7475 0.5842 0.5842 0.4694 0.4694 0.4266 0.4266 0.3147 0.3147 0.2816
0.1192 0.1192 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.43864660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.08196636
PAW double counting = 2369.61805625 -2340.19483793
entropy T*S EENTRO = 0.00742342
eigenvalues EBANDS = -470.32382735
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.42262857 eV
energy without entropy = -54.43005200 energy(sigma->0) = -54.42510305
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.3132866E-01 (-0.8168035E-02)
number of electron 49.9999977 magnetization 0.9152451
augmentation part 0.4785249 magnetization -0.1260519
Broyden mixing:
rms(total) = 0.89392E+00 rms(broyden)= 0.89377E+00
rms(prec ) = 0.96061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4143
0.6789 0.6789 0.7686 0.5843 0.5843 0.4799 0.4799 0.3044 0.3044 0.2903
0.1192 0.1192 0.2805 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.37678831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.04455293
PAW double counting = 2367.27622200 -2337.85679561
entropy T*S EENTRO = 0.00914762
eigenvalues EBANDS = -470.37753314
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.45395724 eV
energy without entropy = -54.46310485 energy(sigma->0) = -54.45700644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.1778633E-01 (-0.5638848E-02)
number of electron 49.9999977 magnetization 0.9171403
augmentation part 0.4792925 magnetization -0.2093812
Broyden mixing:
rms(total) = 0.88239E+00 rms(broyden)= 0.88233E+00
rms(prec ) = 0.94884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4111
0.7727 0.6338 0.6338 0.5723 0.5723 0.5088 0.5088 0.4228 0.3021 0.3021
0.2941 0.1192 0.1192 0.2764 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.24736413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13524779
PAW double counting = 2365.15569936 -2335.73441917
entropy T*S EENTRO = 0.01547363
eigenvalues EBANDS = -470.58804566
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.43617091 eV
energy without entropy = -54.45164453 energy(sigma->0) = -54.44132878
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.4205348E-02 (-0.2841086E-03)
number of electron 49.9999977 magnetization 0.9122103
augmentation part 0.4799378 magnetization -0.2138724
Broyden mixing:
rms(total) = 0.88264E+00 rms(broyden)= 0.88264E+00
rms(prec ) = 0.95066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3927
0.6496 0.6496 0.7725 0.5774 0.5774 0.4588 0.5076 0.5076 0.3023 0.3023
0.2937 0.1192 0.1192 0.2700 0.1273 0.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.25195674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13766159
PAW double counting = 2365.01939042 -2335.59798689
entropy T*S EENTRO = 0.01578214
eigenvalues EBANDS = -470.59050405
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.44037626 eV
energy without entropy = -54.45615839 energy(sigma->0) = -54.44563697
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1288514E-01 (-0.1465111E-02)
number of electron 49.9999977 magnetization 0.9096423
augmentation part 0.4825169 magnetization -0.2135108
Broyden mixing:
rms(total) = 0.88807E+00 rms(broyden)= 0.88805E+00
rms(prec ) = 0.96583E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4175
0.6724 0.6724 0.7732 0.5935 0.5935 0.4797 0.4797 0.5144 0.5144 0.3043
0.3043 0.2842 0.2842 0.1192 0.1192 0.2614 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.17557824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.13218341
PAW double counting = 2363.44194663 -2334.01758393
entropy T*S EENTRO = 0.01569098
eigenvalues EBANDS = -470.67715753
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.45326140 eV
energy without entropy = -54.46895238 energy(sigma->0) = -54.45849173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.4818293E-01 (-0.3139603E-02)
number of electron 49.9999977 magnetization 0.9304233
augmentation part 0.4843315 magnetization -0.2016359
Broyden mixing:
rms(total) = 0.89164E+00 rms(broyden)= 0.89157E+00
rms(prec ) = 0.97614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4403
0.7047 0.7047 0.7747 0.6270 0.6270 0.5673 0.5673 0.5275 0.5275 0.4246
0.3017 0.3017 0.3327 0.3081 0.1192 0.1192 0.2628 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.12256038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12921864
PAW double counting = 2363.39515333 -2333.97103589
entropy T*S EENTRO = 0.01628587
eigenvalues EBANDS = -470.77574318
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.50144433 eV
energy without entropy = -54.51773020 energy(sigma->0) = -54.50687295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1097475E+00 (-0.2549314E-02)
number of electron 49.9999978 magnetization 1.0615915
augmentation part 0.4852702 magnetization -0.1347225
Broyden mixing:
rms(total) = 0.88249E+00 rms(broyden)= 0.88247E+00
rms(prec ) = 0.97615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4904
0.9167 0.9167 0.7858 0.7858 0.6418 0.6418 0.7442 0.4371 0.5107 0.5107
0.4488 0.4488 0.3007 0.3007 0.2993 0.1192 0.1192 0.2617 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1290.14901484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.12013450
PAW double counting = 2364.13689084 -2334.71745234
entropy T*S EENTRO = 0.01649652
eigenvalues EBANDS = -470.84548382
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.61119186 eV
energy without entropy = -54.62768838 energy(sigma->0) = -54.61669070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.3209583E+00 (-0.4754370E-01)
number of electron 49.9999979 magnetization 1.0787355
augmentation part 0.4863099 magnetization -0.0553657
Broyden mixing:
rms(total) = 0.76608E+00 rms(broyden)= 0.76545E+00
rms(prec ) = 0.83369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5372
0.9398 0.9398 0.9921 0.9921 0.8933 0.7614 0.7614 0.4331 0.5738 0.5738
0.4858 0.4858 0.3805 0.3011 0.3011 0.3010 0.1192 0.1192 0.2618 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1289.78417663
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.67367478
PAW double counting = 2381.99371807 -2352.55017884
entropy T*S EENTRO = 0.00603385
eigenvalues EBANDS = -472.09845865
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.93215016 eV
energy without entropy = -54.93818400 energy(sigma->0) = -54.93416144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) :-0.9541797E+00 (-0.8771571E-01)
number of electron 49.9999977 magnetization 1.2112589
augmentation part 0.4862105 magnetization 0.1123859
Broyden mixing:
rms(total) = 0.59938E+00 rms(broyden)= 0.59907E+00
rms(prec ) = 0.65076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
0.9633 0.9633 1.0035 1.0035 1.0075 1.0075 1.0374 0.6523 0.6523 0.6985
0.4344 0.5000 0.5000 0.4012 0.3010 0.3010 0.3004 0.1192 0.1192 0.2618
0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1292.88881192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 108.75235396
PAW double counting = 2473.99252694 -2444.55790780
entropy T*S EENTRO = -0.01538646
eigenvalues EBANDS = -470.99634181
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.88632981 eV
energy without entropy = -55.87094335 energy(sigma->0) = -55.88120099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.7234784E+01 (-0.2687088E+01)
number of electron 49.9999977 magnetization 1.2937106
augmentation part 0.5012043 magnetization 0.2789654
Broyden mixing:
rms(total) = 0.61925E+00 rms(broyden)= 0.61801E+00
rms(prec ) = 0.77537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5853
1.3886 0.9706 0.9706 0.9579 0.9579 0.8981 0.8981 0.4353 0.6248 0.6248
0.6216 0.5422 0.5422 0.5215 0.3918 0.3010 0.3010 0.3005 0.1192 0.1192
0.2618 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1299.57631059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.20003891
PAW double counting = 2631.11898490 -2601.45142194
entropy T*S EENTRO = -0.05417650
eigenvalues EBANDS = -466.71589756
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -48.65154551 eV
energy without entropy = -48.59736901 energy(sigma->0) = -48.63348668
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1424
total energy-change (2. order) : 0.4133095E+01 (-0.5177124E+00)
number of electron 49.9999978 magnetization 1.5030543
augmentation part 0.5067207 magnetization 0.7653616
Broyden mixing:
rms(total) = 0.59963E+00 rms(broyden)= 0.59954E+00
rms(prec ) = 0.75685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6041
1.5466 0.9608 0.9608 0.8787 0.8787 0.7800 0.7800 0.7918 0.7918 0.7255
0.7255 0.7058 0.4358 0.5010 0.5010 0.3992 0.3010 0.3010 0.3005 0.1192
0.1192 0.2618 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1302.07569471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.34977383
PAW double counting = 2693.07397716 -2663.28105125
entropy T*S EENTRO = -0.04349568
eigenvalues EBANDS = -465.36919718
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.51845056 eV
energy without entropy = -44.47495488 energy(sigma->0) = -44.50395200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.5600615E+00 (-0.1462362E+01)
number of electron 49.9999978 magnetization 1.6268055
augmentation part 0.4947953 magnetization 0.0577257
Broyden mixing:
rms(total) = 0.53461E+00 rms(broyden)= 0.53371E+00
rms(prec ) = 0.65358E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5936
1.6452 0.9520 0.9520 0.8710 0.8710 0.8113 0.8113 0.8127 0.7072 0.7072
0.4359 0.6419 0.6419 0.4919 0.4919 0.4829 0.3897 0.3010 0.3010 0.3005
0.1192 0.1192 0.2618 0.1273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1304.12297024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.96773078
PAW double counting = 2742.54734529 -2712.85209109
entropy T*S EENTRO = -0.02495548
eigenvalues EBANDS = -463.42080858
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -45.07851204 eV
energy without entropy = -45.05355656 energy(sigma->0) = -45.07019355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) : 0.1224097E+00 (-0.1790590E+00)
number of electron 49.9999977 magnetization 1.6284536
augmentation part 0.4928757 magnetization -0.0236359
Broyden mixing:
rms(total) = 0.64591E+00 rms(broyden)= 0.64577E+00
rms(prec ) = 0.78818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
1.6468 0.9530 0.9530 0.8718 0.8718 0.8158 0.8158 0.4359 0.8079 0.7041
0.7041 0.6568 0.6568 0.4956 0.4956 0.4956 0.3917 0.3010 0.3010 0.3005
0.1192 0.1192 0.2618 0.1273 0.0489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1304.12021549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.09162850
PAW double counting = 2742.31704530 -2712.56832629
entropy T*S EENTRO = -0.01737079
eigenvalues EBANDS = -463.48610089
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.95610239 eV
energy without entropy = -44.93873159 energy(sigma->0) = -44.95031212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.2297081E-01 (-0.5295343E-02)
number of electron 49.9999977 magnetization 1.6652063
augmentation part 0.4934377 magnetization 0.0169099
Broyden mixing:
rms(total) = 0.65172E+00 rms(broyden)= 0.65171E+00
rms(prec ) = 0.79741E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5732
1.6491 0.9493 0.9493 0.8751 0.8751 0.8386 0.8386 0.9358 0.4359 0.6662
0.6662 0.6462 0.6462 0.2618 0.5034 0.5034 0.5226 0.1273 0.1192 0.1192
0.3889 0.3010 0.3010 0.3006 0.2851 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1304.10842847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.10599937
PAW double counting = 2742.07905298 -2712.32944774
entropy T*S EENTRO = -0.01758353
eigenvalues EBANDS = -463.48996146
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.93313158 eV
energy without entropy = -44.91554805 energy(sigma->0) = -44.92727040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) : 0.8971122E+00 (-0.5362384E-02)
number of electron 49.9999977 magnetization 1.6938565
augmentation part 0.4921833 magnetization -0.0006059
Broyden mixing:
rms(total) = 0.69915E+00 rms(broyden)= 0.69914E+00
rms(prec ) = 0.85640E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5773
1.6801 0.9462 0.9462 0.8771 0.8771 0.9452 0.8281 0.8281 0.6903 0.6903
0.6134 0.6134 0.5317 0.5317 0.1192 0.1192 0.4666 0.4089 0.4089 0.3010
0.3010 0.3005 0.3748 0.4360 0.1273 0.2618 0.3629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1304.03808624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.91612044
PAW double counting = 2748.64001706 -2718.85664624
entropy T*S EENTRO = -0.01121619
eigenvalues EBANDS = -463.51344547
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.03601937 eV
energy without entropy = -44.02480317 energy(sigma->0) = -44.03228064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1464
total energy-change (2. order) : 0.6271107E-01 (-0.9742774E-02)
number of electron 49.9999977 magnetization 1.6817315
augmentation part 0.4899337 magnetization 0.0325203
Broyden mixing:
rms(total) = 0.73691E+00 rms(broyden)= 0.73689E+00
rms(prec ) = 0.91666E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5624
1.6868 0.9463 0.9463 0.8753 0.8753 0.9331 0.8092 0.8092 0.6925 0.6925
0.4361 0.4054 0.2618 0.5677 0.5677 0.1273 0.5203 0.5203 0.5028 0.1192
0.1192 0.3839 0.3010 0.3010 0.3722 0.3722 0.3000 0.3034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1303.88103431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.86233223
PAW double counting = 2751.61354016 -2721.81666681
entropy T*S EENTRO = -0.01117405
eigenvalues EBANDS = -463.56754279
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.97330830 eV
energy without entropy = -43.96213425 energy(sigma->0) = -43.96958362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1617692E+00 (-0.1655445E-02)
number of electron 49.9999977 magnetization 1.6872587
augmentation part 0.4897592 magnetization 0.0688251
Broyden mixing:
rms(total) = 0.72474E+00 rms(broyden)= 0.72474E+00
rms(prec ) = 0.90538E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5974
1.6946 0.9406 0.9406 0.8929 0.8929 1.0581 0.9105 0.9105 0.6681 0.6681
0.6778 0.6778 0.5302 0.5302 0.4357 0.4623 0.5563 0.5563 0.5176 0.5176
0.2618 0.1273 0.1192 0.1192 0.3010 0.3010 0.3005 0.4009 0.3546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1303.90658535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.68955225
PAW double counting = 2750.78804917 -2720.99288337
entropy T*S EENTRO = -0.01623129
eigenvalues EBANDS = -463.52421623
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.13507754 eV
energy without entropy = -44.11884625 energy(sigma->0) = -44.12966711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.2571227E+00 (-0.5869025E-02)
number of electron 49.9999976 magnetization 1.7033089
augmentation part 0.4899780 magnetization 0.1063171
Broyden mixing:
rms(total) = 0.74243E+00 rms(broyden)= 0.74241E+00
rms(prec ) = 0.92225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5899
1.7070 0.9362 0.9362 0.8967 0.8967 0.9255 0.9255 1.0170 0.5870 0.5870
0.6696 0.6696 0.6916 0.6916 0.4358 0.4706 0.2618 0.5539 0.5539 0.5179
0.5179 0.1273 0.1192 0.1192 0.3010 0.3010 0.4026 0.3005 0.3472 0.2305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1303.91526506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.96836658
PAW double counting = 2748.69272313 -2718.90282292
entropy T*S EENTRO = -0.01892536
eigenvalues EBANDS = -463.52926845
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -43.87795481 eV
energy without entropy = -43.85902945 energy(sigma->0) = -43.87164635
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1687992E+00 (-0.3943935E-01)
number of electron 49.9999975 magnetization 1.5233312
augmentation part 0.4860246 magnetization 0.0027152
Broyden mixing:
rms(total) = 0.83461E+00 rms(broyden)= 0.83447E+00
rms(prec ) = 0.10415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.7520 0.9245 0.9245 0.8901 0.8901 0.7946 0.7946 1.0142 0.7723 0.7723
0.7469 0.7469 0.4358 0.4726 0.6696 0.6696 0.6499 0.6499 0.2618 0.5815
0.5815 0.5127 0.5127 0.1273 0.1192 0.1192 0.3010 0.3010 0.3005 0.3990
0.3610
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1303.98376628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 123.72871249
PAW double counting = 2739.13347095 -2709.34716253
entropy T*S EENTRO = -0.00699036
eigenvalues EBANDS = -463.39825554
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -44.04675398 eV
energy without entropy = -44.03976362 energy(sigma->0) = -44.04442386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1344
total energy-change (2. order) :-0.2033106E+01 (-0.6564718E-01)
number of electron 49.9999975 magnetization 1.4019580
augmentation part 0.4905485 magnetization 0.5344061
Broyden mixing:
rms(total) = 0.59895E+00 rms(broyden)= 0.59862E+00
rms(prec ) = 0.75318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
1.7412 0.9184 0.9184 0.9290 0.9290 0.8989 0.8989 1.0426 0.7687 0.7687
0.7787 0.7787 0.4752 0.4358 0.6802 0.6802 0.6456 0.6456 0.2618 0.5717
0.5717 0.5102 0.5102 0.1273 0.1192 0.1192 0.3010 0.3010 0.3005 0.4035
0.3779 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1305.08718625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.96355393
PAW double counting = 2721.20192005 -2691.51029455
entropy T*S EENTRO = -0.06702472
eigenvalues EBANDS = -462.40806599
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.07986025 eV
energy without entropy = -46.01283554 energy(sigma->0) = -46.05751868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.8487074E+00 (-0.2191077E-01)
number of electron 49.9999975 magnetization 1.3060839
augmentation part 0.4939902 magnetization 0.3455197
Broyden mixing:
rms(total) = 0.50342E+00 rms(broyden)= 0.50328E+00
rms(prec ) = 0.59896E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6305
1.7519 1.0368 1.0368 0.9403 0.9403 0.9086 0.9086 1.0845 0.8264 0.8264
0.7657 0.7657 0.4358 0.4765 0.7055 0.7055 0.2618 0.5788 0.5788 0.5361
0.5361 0.5181 0.5181 0.5698 0.5698 0.1273 0.1192 0.1192 0.3010 0.3010
0.3005 0.3984 0.3567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1305.93959041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 121.28594657
PAW double counting = 2711.30580765 -2681.65085824
entropy T*S EENTRO = -0.06360119
eigenvalues EBANDS = -461.69350933
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -46.92856767 eV
energy without entropy = -46.86496648 energy(sigma->0) = -46.90736727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.7386187E+00 (-0.7124465E-01)
number of electron 49.9999973 magnetization 1.2798369
augmentation part 0.4882011 magnetization 0.6226956
Broyden mixing:
rms(total) = 0.66000E+00 rms(broyden)= 0.65979E+00
rms(prec ) = 0.83097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6145
1.7525 1.0477 1.0477 0.9423 0.9423 0.9083 0.9083 1.0830 0.8267 0.8267
0.7676 0.7676 0.4358 0.4766 0.7072 0.7072 0.2618 0.5774 0.5774 0.5407
0.5407 0.5693 0.5693 0.5177 0.5177 0.1273 0.1192 0.1192 0.3010 0.3010
0.3984 0.3005 0.3571 0.0508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1306.69986640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.69118183
PAW double counting = 2699.37995136 -2669.72900821
entropy T*S EENTRO = -0.02210642
eigenvalues EBANDS = -461.11457579
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.66718635 eV
energy without entropy = -47.64507993 energy(sigma->0) = -47.65981754
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 1416
total energy-change (2. order) :-0.1374495E+00 (-0.6486492E-02)
number of electron 49.9999973 magnetization 1.2793394
augmentation part 0.4897836 magnetization 0.6127221
Broyden mixing:
rms(total) = 0.62283E+00 rms(broyden)= 0.62282E+00
rms(prec ) = 0.77818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6346
1.7585 1.0162 1.0162 0.9403 0.9403 0.9230 0.9230 0.8124 1.0722 0.8601
0.8601 0.7791 0.7791 0.4358 0.4772 0.7067 0.7067 0.6260 0.6260 0.2618
0.5942 0.5942 0.5732 0.5732 0.5133 0.5133 0.1273 0.1192 0.1192 0.3010
0.3010 0.3986 0.3605 0.3005 0.3018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1306.77810373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.61594345
PAW double counting = 2698.83109995 -2669.18737402
entropy T*S EENTRO = -0.02302809
eigenvalues EBANDS = -461.09041071
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.80463587 eV
energy without entropy = -47.78160778 energy(sigma->0) = -47.79695984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.3838249E+00 (-0.1065807E-01)
number of electron 49.9999973 magnetization 1.2476646
augmentation part 0.4885090 magnetization 0.6158496
Broyden mixing:
rms(total) = 0.67171E+00 rms(broyden)= 0.67170E+00
rms(prec ) = 0.84143E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6557
1.7729 1.2681 1.2681 0.9571 0.9571 0.9170 0.9170 0.8816 0.8816 1.0673
0.8436 0.8436 0.7701 0.7701 0.4769 0.4358 0.2618 0.6533 0.6533 0.6107
0.6107 0.1273 0.6180 0.6180 0.5736 0.5736 0.5080 0.5080 0.1192 0.1192
0.3010 0.3010 0.3005 0.3995 0.3782 0.3422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1306.88340983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.88527931
PAW double counting = 2695.77423823 -2666.13035222
entropy T*S EENTRO = -0.01926186
eigenvalues EBANDS = -460.87454186
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.42081095 eV
energy without entropy = -47.40154909 energy(sigma->0) = -47.41439033
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.1930513E+01 (-0.8359364E-01)
number of electron 49.9999974 magnetization 1.1509149
augmentation part 0.4911744 magnetization 0.4683819
Broyden mixing:
rms(total) = 0.54901E+00 rms(broyden)= 0.54888E+00
rms(prec ) = 0.68357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6828
1.7999 1.5074 1.5074 1.1009 1.1009 0.9550 0.9550 0.9327 0.9327 0.8739
0.8739 1.0161 0.4358 0.4769 0.7985 0.7985 0.2618 0.1273 0.6484 0.6484
0.7092 0.7092 0.6007 0.6007 0.1192 0.1192 0.5665 0.5665 0.5084 0.5084
0.3010 0.3010 0.3005 0.4261 0.4261 0.3978 0.3516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.02613837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 119.39579856
PAW double counting = 2702.71301267 -2673.13524133
entropy T*S EENTRO = -0.01808457
eigenvalues EBANDS = -461.10790861
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -49.35132437 eV
energy without entropy = -49.33323980 energy(sigma->0) = -49.34529618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 1456
total energy-change (2. order) :-0.1089069E+01 (-0.6763906E+00)
number of electron 49.9999973 magnetization 1.1359771
augmentation part 0.5003535 magnetization 0.7072500
Broyden mixing:
rms(total) = 0.51156E+00 rms(broyden)= 0.51120E+00
rms(prec ) = 0.61967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6687
1.7951 1.5262 1.5262 1.1129 1.1129 0.9549 0.9549 0.9338 0.9338 0.8759
0.8759 1.0005 0.7996 0.7996 0.4358 0.4769 0.6490 0.6490 0.7121 0.7121
0.2618 0.5956 0.5956 0.1273 0.5707 0.5707 0.5088 0.5088 0.1192 0.1192
0.3010 0.3010 0.3005 0.3979 0.4174 0.4174 0.3522 0.1099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.71899925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.41078679
PAW double counting = 2698.56114078 -2669.01486070
entropy T*S EENTRO = -0.03606881
eigenvalues EBANDS = -460.46962970
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.44039361 eV
energy without entropy = -50.40432480 energy(sigma->0) = -50.42837068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2082657E+00 (-0.3712399E-01)
number of electron 49.9999972 magnetization 1.1496196
augmentation part 0.5060485 magnetization 0.5780416
Broyden mixing:
rms(total) = 0.51889E+00 rms(broyden)= 0.51879E+00
rms(prec ) = 0.62396E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6587
1.5089 1.5089 1.7945 1.1100 1.1100 0.9549 0.9549 0.9338 0.9338 0.8707
0.8707 1.0051 0.4358 0.4769 0.8052 0.8052 0.2618 0.6515 0.6515 0.7223
0.7223 0.1273 0.5900 0.5900 0.1192 0.1192 0.5706 0.5706 0.5092 0.5092
0.3010 0.3010 0.4130 0.4130 0.3980 0.3005 0.3537 0.1503 0.2664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.97934649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.29749868
PAW double counting = 2696.46255701 -2666.90911199
entropy T*S EENTRO = -0.03141909
eigenvalues EBANDS = -460.31607471
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.64865931 eV
energy without entropy = -50.61724022 energy(sigma->0) = -50.63818628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) : 0.1198989E-02 (-0.7100750E-02)
number of electron 49.9999972 magnetization 1.0267581
augmentation part 0.5064545 magnetization 0.4564623
Broyden mixing:
rms(total) = 0.52245E+00 rms(broyden)= 0.52245E+00
rms(prec ) = 0.63203E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6647
1.8006 1.4515 1.4515 1.1150 1.1150 0.9546 0.9546 0.9382 0.9382 0.8634
0.8634 0.8177 0.8177 0.5944 0.4358 0.4769 0.9193 0.2618 0.6630 0.6630
0.6780 0.6780 0.1273 0.5479 0.5479 0.5919 0.5919 0.1192 0.1192 0.5438
0.5438 0.4961 0.4961 0.3010 0.3010 0.3005 0.3978 0.3512 0.3796 0.3796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.97004925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 118.27769460
PAW double counting = 2697.29871904 -2667.74350791
entropy T*S EENTRO = -0.03169056
eigenvalues EBANDS = -460.30586352
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -50.64746032 eV
energy without entropy = -50.61576976 energy(sigma->0) = -50.63689680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1275520E+01 (-0.8465513E-01)
number of electron 49.9999972 magnetization 0.9026924
augmentation part 0.5103801 magnetization 0.2035270
Broyden mixing:
rms(total) = 0.49475E+00 rms(broyden)= 0.49468E+00
rms(prec ) = 0.58673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
1.8045 1.4148 1.4148 1.1201 1.1201 0.9545 0.9545 0.9394 0.9394 0.7332
0.8704 0.8704 0.9334 0.8052 0.8052 0.4358 0.4769 0.2618 0.6593 0.6593
0.1273 0.6570 0.6570 0.5937 0.5937 0.5169 0.5169 0.5233 0.5233 0.5232
0.5232 0.1192 0.1192 0.3010 0.3010 0.3979 0.3005 0.3520 0.3701 0.3701
0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.93261564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.23558237
PAW double counting = 2685.73023689 -2656.20864835
entropy T*S EENTRO = -0.02653627
eigenvalues EBANDS = -460.54823619
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -51.92297992 eV
energy without entropy = -51.89644365 energy(sigma->0) = -51.91413450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.3230443E+02 (-0.2937208E+02)
number of electron 50.0000019 magnetization 0.9026687
augmentation part 0.1359159 magnetization -0.4605744
Broyden mixing:
rms(total) = 0.57008E+01 rms(broyden)= 0.55201E+01
rms(prec ) = 0.61940E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6350
1.8110 1.4163 1.4163 1.1125 1.1125 0.9545 0.9545 0.9373 0.9373 0.7040
0.8714 0.8714 0.9324 0.8061 0.8061 0.4358 0.4769 0.2618 0.6596 0.6596
0.6677 0.6677 0.1273 0.5941 0.5941 0.5426 0.5426 0.5264 0.5264 0.4993
0.4993 0.1192 0.1192 0.3979 0.3010 0.3010 0.3005 0.3522 0.3570 0.3570
0.0092 0.1305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.01541738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 117.07992010
PAW double counting = 2672.71796249 -2643.17454294
entropy T*S EENTRO = -0.04687033
eigenvalues EBANDS = -492.61570048
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.22741127 eV
energy without entropy = -84.18054095 energy(sigma->0) = -84.21178783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.4993953E+03 (-0.1243989E+03)
number of electron 50.0000022 magnetization 0.9001313
augmentation part 0.0823788 magnetization -2.1793411
Broyden mixing:
rms(total) = 0.73454E+01 rms(broyden)= 0.72982E+01
rms(prec ) = 0.80139E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6201
1.7979 1.4122 1.4122 1.1095 1.1095 0.9545 0.9545 0.9366 0.9366 0.7108
0.8722 0.8722 0.9473 0.8050 0.8050 0.4358 0.4769 0.2618 0.6600 0.6600
0.6690 0.6690 0.1273 0.5951 0.5951 0.5423 0.5423 0.5299 0.5299 0.5001
0.5001 0.1192 0.1192 0.3979 0.3010 0.3010 0.3005 0.3523 0.3537 0.3537
0.1280 0.0001 0.0072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.32377798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 122.55455606
PAW double counting = 2672.70037611 -2643.21160014
entropy T*S EENTRO = -0.03810943
eigenvalues EBANDS = -997.13140751
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -583.62272561 eV
energy without entropy = -583.58461618 energy(sigma->0) = -583.61002247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) : 0.5415450E+03 (-0.3395277E+03)
number of electron 49.9999972 magnetization 0.9246265
augmentation part 0.5116924 magnetization -0.8112373
Broyden mixing:
rms(total) = 0.20435E+01 rms(broyden)= 0.10228E+01
rms(prec ) = 0.11764E+01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
1.8119 1.4046 1.4046 1.1027 1.1027 0.9546 0.9546 0.9332 0.9332 0.6836
0.8755 0.8755 0.9497 0.7996 0.7996 0.4769 0.4358 0.2618 0.6565 0.6565
0.6703 0.6703 0.1273 0.5953 0.5953 0.5409 0.5409 0.5334 0.5334 0.4957
0.4957 0.1192 0.1192 0.3979 0.3010 0.3010 0.3005 0.3523 0.3472 0.3472
0.1312 0.1312 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.70404131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 125.90915201
PAW double counting = 2671.64920191 -2642.13576042
entropy T*S EENTRO = 0.00678520
eigenvalues EBANDS = -458.63032358
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -42.07774892 eV
energy without entropy = -42.08453411 energy(sigma->0) = -42.08001065
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.5043500E+01 (-0.3297703E+01)
number of electron 49.9999971 magnetization 0.4572935
augmentation part 0.5090122 magnetization -0.0351534
Broyden mixing:
rms(total) = 0.79942E+00 rms(broyden)= 0.72252E+00
rms(prec ) = 0.92660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5951
1.7774 1.7774 1.3261 1.3261 0.7115 0.7115 0.5823 1.0522 0.9286 0.9286
0.7793 0.7793 0.8400 0.8400 0.4349 0.4123 0.2631 0.6063 0.6063 0.7090
0.6330 0.6330 0.4639 0.4639 0.5292 0.5292 0.4980 0.4980 0.1408 0.1182
0.3126 0.3126 0.3560 0.2796 0.2796 0.2650 0.0500 0.0500 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.07656242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 120.44138606
PAW double counting = 2666.06790318 -2636.56105395
entropy T*S EENTRO = -0.00164233
eigenvalues EBANDS = -458.81851632
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -47.12124851 eV
energy without entropy = -47.11960618 energy(sigma->0) = -47.12070107
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.5523726E+01 (-0.9932689E+00)
number of electron 49.9999970 magnetization 0.3039623
augmentation part 0.5231301 magnetization -0.9185509
Broyden mixing:
rms(total) = 0.79246E+00 rms(broyden)= 0.78898E+00
rms(prec ) = 0.92626E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5964
1.5878 1.5878 1.3446 1.3446 0.7860 1.0479 0.7146 0.7146 0.9247 0.9247
0.8433 0.8433 0.7806 0.7806 0.4562 0.4562 0.7723 0.3678 0.3678 0.2623
0.6097 0.6097 0.6118 0.6118 0.1261 0.4435 0.4435 0.5069 0.5069 0.4997
0.4997 0.3698 0.3698 0.3583 0.3361 0.2670 0.2670 0.0524 0.0524 0.0002
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.98333253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.48807782
PAW double counting = 2634.98316277 -2605.38584311
entropy T*S EENTRO = 0.01003625
eigenvalues EBANDS = -458.58431342
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.64497494 eV
energy without entropy = -52.65501119 energy(sigma->0) = -52.64832036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.5485627E+00 (-0.1624303E+00)
number of electron 49.9999973 magnetization 0.1223583
augmentation part 0.5297511 magnetization -0.5600605
Broyden mixing:
rms(total) = 0.83151E+00 rms(broyden)= 0.83100E+00
rms(prec ) = 0.10037E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5910
1.7436 1.7436 1.2204 1.2204 0.7001 0.7001 0.9629 0.9629 0.5655 0.5655
1.0009 0.9140 0.9140 0.7783 0.7783 0.4389 0.3887 0.7737 0.2627 0.3171
0.3171 0.6058 0.6058 0.1266 0.6162 0.6162 0.4424 0.4424 0.4183 0.4183
0.4685 0.4685 0.4793 0.4793 0.0553 0.0553 0.0007 0.0002 0.2832 0.2832
0.3560 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1311.00541662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.01031612
PAW double counting = 2614.81863737 -2585.25125473
entropy T*S EENTRO = -0.03082413
eigenvalues EBANDS = -457.56223296
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.19353768 eV
energy without entropy = -53.16271355 energy(sigma->0) = -53.18326297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 53) ---------------------------------------
eigenvalue-minimisations : 1560
total energy-change (2. order) : 0.2013132E+00 (-0.2195156E+00)
number of electron 49.9999981 magnetization 0.1423538
augmentation part 0.5436224 magnetization 0.0501804
Broyden mixing:
rms(total) = 0.10744E+01 rms(broyden)= 0.10733E+01
rms(prec ) = 0.13846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5861
1.7064 1.7064 1.2089 1.2089 0.7283 1.0358 1.0358 1.0866 0.7045 0.7045
0.9136 0.9136 0.7398 0.7398 0.4867 0.4463 0.3812 0.3812 0.2942 0.2617
0.7372 0.6051 0.6051 0.1255 0.6120 0.6120 0.4814 0.4814 0.4959 0.4959
0.4060 0.4060 0.4409 0.4409 0.2634 0.2634 0.3562 0.2953 0.2953 0.0501
0.0501 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1311.15010308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.47967063
PAW double counting = 2594.73805603 -2565.17992267
entropy T*S EENTRO = 0.01654700
eigenvalues EBANDS = -457.72370968
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.99222450 eV
energy without entropy = -53.00877151 energy(sigma->0) = -52.99774017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 54) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) : 0.1062116E+00 (-0.5567429E-01)
number of electron 49.9999981 magnetization 0.1546668
augmentation part 0.5440761 magnetization 0.0620034
Broyden mixing:
rms(total) = 0.10677E+01 rms(broyden)= 0.10676E+01
rms(prec ) = 0.13725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.7279 1.7279 1.2165 1.2165 1.1204 1.0097 1.0097 0.7017 0.7017 0.5831
0.5831 0.9253 0.9253 0.7379 0.7379 0.4459 0.4673 0.4782 0.4782 0.2642
0.2272 0.6098 0.6098 0.7234 0.1245 0.5910 0.5910 0.4729 0.4729 0.4124
0.4124 0.3377 0.3377 0.4704 0.4704 0.4631 0.4631 0.2900 0.2900 0.3562
0.0511 0.0511 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1311.08299706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.41215801
PAW double counting = 2595.91962844 -2566.38902435
entropy T*S EENTRO = 0.01753053
eigenvalues EBANDS = -457.59054572
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.88601287 eV
energy without entropy = -52.90354341 energy(sigma->0) = -52.89185638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 55) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.5314979E+00 (-0.3430039E-01)
number of electron 49.9999981 magnetization 0.4462528
augmentation part 0.5427397 magnetization 0.3203383
Broyden mixing:
rms(total) = 0.10506E+01 rms(broyden)= 0.10506E+01
rms(prec ) = 0.13655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5598
1.5464 1.5464 0.7954 0.8513 0.8513 1.0545 0.4974 0.4974 0.5125 0.7090
0.7090 0.8467 0.8467 0.7532 0.7532 0.8715 0.8715 0.4202 0.4459 0.4459
0.2626 0.6901 0.6901 0.5553 0.5553 0.5423 0.5423 0.0832 0.3828 0.3828
0.2935 0.2935 0.3913 0.3280 0.1944 0.2719 0.0521 0.0521 0.0002 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1311.07235035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 116.16390462
PAW double counting = 2597.61312834 -2568.11356985
entropy T*S EENTRO = 0.02330008
eigenvalues EBANDS = -457.85916093
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.41751082 eV
energy without entropy = -53.44081090 energy(sigma->0) = -53.42527751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 56) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.2926896E+01 (-0.2771954E+00)
number of electron 49.9999977 magnetization 0.6533484
augmentation part 0.5275865 magnetization 0.3362586
Broyden mixing:
rms(total) = 0.71653E+00 rms(broyden)= 0.71589E+00
rms(prec ) = 0.95988E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
1.5443 1.5443 0.8699 0.8699 1.2248 0.6259 0.5381 0.5381 0.5282 0.6503
0.6503 0.4162 0.4861 0.4861 0.8708 0.8708 0.7358 0.7358 0.8703 0.8703
0.2628 0.6782 0.6782 0.5012 0.5012 0.5884 0.5884 0.5958 0.5352 0.5352
0.0826 0.3142 0.3142 0.3856 0.3418 0.1943 0.2715 0.0546 0.0546 0.0002
0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.99302508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.99947366
PAW double counting = 2638.18195684 -2608.73945882
entropy T*S EENTRO = -0.02958482
eigenvalues EBANDS = -459.59100621
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.34440716 eV
energy without entropy = -56.31482234 energy(sigma->0) = -56.33454556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 57) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2602832E+01 (-0.1689299E+00)
number of electron 49.9999971 magnetization 0.6792933
augmentation part 0.5273363 magnetization -0.4592497
Broyden mixing:
rms(total) = 0.68834E+00 rms(broyden)= 0.68671E+00
rms(prec ) = 0.82466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5703
1.4504 1.4504 1.2948 0.9179 0.9179 0.6131 0.5384 0.5384 0.5187 0.6039
0.6039 0.5685 0.5685 0.4163 0.8742 0.8742 0.7355 0.7355 0.8912 0.8912
0.2625 0.5387 0.5387 0.0818 0.6597 0.6223 0.6223 0.5980 0.5619 0.5619
0.4974 0.4974 0.0002 0.0007 0.0537 0.0537 0.3141 0.3141 0.1867 0.3769
0.3438 0.2615
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.97660735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.54941233
PAW double counting = 2661.03765188 -2631.41637114
entropy T*S EENTRO = 0.00934116
eigenvalues EBANDS = -459.77223937
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.74157521 eV
energy without entropy = -53.75091638 energy(sigma->0) = -53.74468893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 58) ---------------------------------------
eigenvalue-minimisations : 1608
total energy-change (2. order) : 0.7393858E-01 (-0.1210144E-01)
number of electron 49.9999971 magnetization 0.7495252
augmentation part 0.5284404 magnetization -0.4245547
Broyden mixing:
rms(total) = 0.68127E+00 rms(broyden)= 0.68114E+00
rms(prec ) = 0.81567E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5780
1.2797 1.2797 1.1110 1.1110 1.2606 0.7150 0.7150 0.6139 0.5249 0.5249
0.5181 0.4149 0.5555 0.5555 0.8842 0.8842 0.9010 0.9010 0.6264 0.6264
0.2602 0.7129 0.7129 0.5001 0.5001 0.6489 0.6489 0.5962 0.5962 0.6169
0.5308 0.5308 0.0812 0.3140 0.3140 0.0002 0.0007 0.0536 0.0536 0.1862
0.3834 0.3430 0.2667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.10199945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 115.69314439
PAW double counting = 2659.69510890 -2630.07910898
entropy T*S EENTRO = 0.01711285
eigenvalues EBANDS = -459.71913161
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -53.66763664 eV
energy without entropy = -53.68474948 energy(sigma->0) = -53.67334092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 59) ---------------------------------------
eigenvalue-minimisations : 1488
total energy-change (2. order) :-0.9163505E+00 (-0.3093362E-01)
number of electron 49.9999972 magnetization 0.8546671
augmentation part 0.5167172 magnetization -0.2829547
Broyden mixing:
rms(total) = 0.60291E+00 rms(broyden)= 0.60255E+00
rms(prec ) = 0.70055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5761
1.2119 1.2119 1.2428 1.2428 0.6296 0.6296 0.5604 0.5136 0.7255 0.7255
1.1519 0.4152 0.5326 0.5326 0.9050 0.9050 0.2632 0.7699 0.7699 0.6252
0.6252 0.8232 0.8232 0.0693 0.6985 0.6985 0.0007 0.0002 0.0527 0.0527
0.5426 0.5426 0.1727 0.3162 0.3162 0.4960 0.4960 0.4507 0.4507 0.5218
0.5218 0.3391 0.3391 0.4326
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.84984510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.84362355
PAW double counting = 2648.34988048 -2618.89119428
entropy T*S EENTRO = -0.03804967
eigenvalues EBANDS = -459.82563940
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.58398714 eV
energy without entropy = -54.54593747 energy(sigma->0) = -54.57130392
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 60) ---------------------------------------
eigenvalue-minimisations : 1512
total energy-change (2. order) :-0.1777450E+01 (-0.8643510E-01)
number of electron 49.9999971 magnetization 0.8095825
augmentation part 0.5067340 magnetization -0.4896297
Broyden mixing:
rms(total) = 0.62904E+00 rms(broyden)= 0.62846E+00
rms(prec ) = 0.79612E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5304
1.4593 0.6876 0.6876 0.8003 0.8003 0.9441 0.9441 1.0727 0.9568 0.9568
0.9116 0.9116 0.5140 0.3929 0.3809 0.4802 0.4802 0.5849 0.5849 0.1682
0.5922 0.5922 0.4983 0.4983 0.2555 0.2555 0.2900 0.2900 0.5233 0.5233
0.5270 0.5229 0.3750 0.2741 0.2741 0.1137 0.0290 0.0642 0.0007 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.74609671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.05489222
PAW double counting = 2644.95787579 -2615.51384048
entropy T*S EENTRO = -0.01420604
eigenvalues EBANDS = -460.92729941
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.36143735 eV
energy without entropy = -56.34723131 energy(sigma->0) = -56.35670200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 61) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.3035051E+00 (-0.2362714E-01)
number of electron 49.9999972 magnetization 0.8756038
augmentation part 0.5126293 magnetization -0.3821388
Broyden mixing:
rms(total) = 0.50968E+00 rms(broyden)= 0.50955E+00
rms(prec ) = 0.62923E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.4703 0.6398 0.6398 0.8801 0.8801 0.9480 0.9480 1.0913 0.5112 0.3864
0.3864 0.6124 0.6124 0.9137 0.9137 0.9184 0.9184 0.5353 0.5353 0.1862
0.3848 0.3848 0.6088 0.6088 0.6309 0.6309 0.5316 0.5316 0.5227 0.4471
0.4471 0.1816 0.1816 0.3467 0.3134 0.2562 0.0283 0.1326 0.0594 0.0006
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.87951833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.70006796
PAW double counting = 2644.15770953 -2614.77158481
entropy T*S EENTRO = -0.03480909
eigenvalues EBANDS = -460.66404496
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.66494242 eV
energy without entropy = -56.63013334 energy(sigma->0) = -56.65333940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 62) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) : 0.1526562E+00 (-0.4243300E-02)
number of electron 49.9999971 magnetization 0.9787342
augmentation part 0.5142824 magnetization -0.2904402
Broyden mixing:
rms(total) = 0.51009E+00 rms(broyden)= 0.51008E+00
rms(prec ) = 0.64134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5518
1.4678 0.9831 0.9831 0.6113 0.6113 0.8569 0.8569 0.5154 1.0934 0.3846
0.3673 0.8839 0.8839 0.9482 0.9482 0.4994 0.4994 0.8981 0.8981 0.1788
0.6763 0.6763 0.4017 0.4017 0.1973 0.1973 0.5798 0.5798 0.5957 0.5957
0.3830 0.3830 0.5197 0.4824 0.4061 0.2898 0.2593 0.0937 0.0690 0.0197
0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.59380902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.83400854
PAW double counting = 2645.40892374 -2615.97191133
entropy T*S EENTRO = -0.02970421
eigenvalues EBANDS = -460.98703123
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.51228622 eV
energy without entropy = -56.48258201 energy(sigma->0) = -56.50238482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 63) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.1222053E+00 (-0.1040510E-01)
number of electron 49.9999971 magnetization 0.9196887
augmentation part 0.5139731 magnetization -0.3839523
Broyden mixing:
rms(total) = 0.51132E+00 rms(broyden)= 0.51129E+00
rms(prec ) = 0.65197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
1.4899 1.4899 1.4666 0.8825 0.8825 0.5210 1.0990 0.9373 0.9373 0.4377
0.4377 0.3232 0.3232 0.2775 0.4957 0.4957 0.8648 0.8648 0.8977 0.8977
0.1921 0.6666 0.6666 0.4167 0.4167 0.1065 0.1065 0.0268 0.0005 0.0002
0.0420 0.6898 0.6898 0.4975 0.4975 0.2604 0.2604 0.3521 0.3521 0.5379
0.5379 0.3991 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.17472605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.73495785
PAW double counting = 2641.61948855 -2612.22062051
entropy T*S EENTRO = -0.02681480
eigenvalues EBANDS = -461.39401378
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.63449148 eV
energy without entropy = -56.60767668 energy(sigma->0) = -56.62555322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 64) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) : 0.1928410E+00 (-0.1017735E-01)
number of electron 49.9999971 magnetization 0.9168185
augmentation part 0.5162089 magnetization -0.4165646
Broyden mixing:
rms(total) = 0.52682E+00 rms(broyden)= 0.52681E+00
rms(prec ) = 0.66475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
1.7460 1.7460 1.5187 0.8991 0.8991 1.0954 0.9334 0.9334 0.5322 0.5322
0.5202 0.3554 0.3554 0.3522 0.9334 0.9334 0.5223 0.5223 0.7989 0.7989
0.8223 0.6796 0.6796 0.1709 0.6513 0.6034 0.6034 0.5035 0.5035 0.4113
0.4113 0.5090 0.5090 0.3971 0.3456 0.3456 0.2296 0.2296 0.1163 0.1163
0.0423 0.0185 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.42759640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.95648278
PAW double counting = 2645.61094871 -2616.20677672
entropy T*S EENTRO = -0.02493781
eigenvalues EBANDS = -461.17700829
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.44165045 eV
energy without entropy = -56.41671264 energy(sigma->0) = -56.43333785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 65) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.1681343E-01 (-0.4664672E-03)
number of electron 49.9999971 magnetization 0.5150588
augmentation part 0.5165070 magnetization -0.8221958
Broyden mixing:
rms(total) = 0.52732E+00 rms(broyden)= 0.52732E+00
rms(prec ) = 0.66491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5564
1.5609 1.5609 1.4183 0.9991 0.9991 0.4786 0.6044 0.6044 0.3692 0.3692
0.9430 0.9430 0.8717 0.8717 0.6609 0.6609 0.7166 0.7166 0.6780 0.6780
0.2728 0.2728 0.6566 0.5778 0.5778 0.1172 0.1172 0.0780 0.5383 0.4560
0.4560 0.3582 0.3582 0.2305 0.1936 0.1936 0.0485 0.0485 0.0006 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1307.45137285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 112.97307681
PAW double counting = 2645.70230386 -2616.29716249
entropy T*S EENTRO = -0.02476504
eigenvalues EBANDS = -461.15415459
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.42483703 eV
energy without entropy = -56.40007199 energy(sigma->0) = -56.41658201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 66) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) : 0.1616316E+01 (-0.3601322E+00)
number of electron 49.9999973 magnetization 0.4449006
augmentation part 0.5275952 magnetization -0.4040809
Broyden mixing:
rms(total) = 0.64537E+00 rms(broyden)= 0.64499E+00
rms(prec ) = 0.80144E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5523
1.5449 1.5449 1.4528 0.9603 0.9603 0.4800 0.5786 0.5786 1.0655 0.9626
0.9626 0.3814 0.3618 0.8629 0.6707 0.6707 0.5336 0.5336 0.7434 0.7434
0.6335 0.6335 0.6223 0.5707 0.5707 0.2653 0.2653 0.4220 0.4220 0.3538
0.3538 0.2025 0.2025 0.2152 0.1118 0.0565 0.0489 0.0489 0.0540 0.0002
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.83730252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.60341884
PAW double counting = 2644.04548609 -2614.56266676
entropy T*S EENTRO = -0.00832385
eigenvalues EBANDS = -459.87636971
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.80852063 eV
energy without entropy = -54.80019678 energy(sigma->0) = -54.80574602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 67) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.2771554E+00 (-0.2381117E-01)
number of electron 49.9999973 magnetization 0.3601543
augmentation part 0.5251362 magnetization -0.4120587
Broyden mixing:
rms(total) = 0.63087E+00 rms(broyden)= 0.63084E+00
rms(prec ) = 0.77076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5792
1.9932 1.5965 1.4152 0.9487 0.9487 1.0817 1.0817 0.5766 0.5766 0.4780
0.3992 0.3992 0.9982 0.5901 0.5901 0.8659 0.8659 0.6875 0.6875 0.2846
0.2846 0.6669 0.5799 0.5799 0.6096 0.6096 0.5945 0.4428 0.4428 0.1832
0.4557 0.4557 0.1089 0.3367 0.3367 0.0732 0.0732 0.1850 0.1850 0.0549
0.0007 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.02533269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.37106266
PAW double counting = 2638.77227439 -2609.33053664
entropy T*S EENTRO = -0.00880783
eigenvalues EBANDS = -459.69157324
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.08567608 eV
energy without entropy = -55.07686825 energy(sigma->0) = -55.08274013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 68) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) : 0.2272638E+00 (-0.1565090E-01)
number of electron 49.9999974 magnetization 0.3627317
augmentation part 0.5319255 magnetization -0.4674065
Broyden mixing:
rms(total) = 0.69249E+00 rms(broyden)= 0.69245E+00
rms(prec ) = 0.87481E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
1.9934 1.6021 0.9544 0.9544 0.5909 0.5909 1.2390 1.2390 1.2530 0.4825
0.5309 0.5309 0.9253 0.9253 0.7232 0.7232 0.2399 0.2941 0.2941 0.1567
0.1567 0.1145 0.6868 0.6868 0.7256 0.7256 0.3903 0.3903 0.6258 0.6258
0.6321 0.5607 0.5607 0.4216 0.4216 0.3413 0.3413 0.2152 0.1311 0.0615
0.0157 0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.72693237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.55485137
PAW double counting = 2637.82747013 -2608.29635468
entropy T*S EENTRO = -0.00652352
eigenvalues EBANDS = -460.03816044
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.85841225 eV
energy without entropy = -54.85188872 energy(sigma->0) = -54.85623774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 69) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) : 0.5150441E-01 (-0.6672467E-03)
number of electron 49.9999974 magnetization 0.3686371
augmentation part 0.5320584 magnetization -0.4732880
Broyden mixing:
rms(total) = 0.68501E+00 rms(broyden)= 0.68501E+00
rms(prec ) = 0.86227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5859
1.8551 1.8551 0.6555 0.6555 0.9700 0.9700 1.2300 1.1995 1.1995 0.4896
0.5702 0.5702 0.2218 0.2079 0.2079 0.7084 0.7084 0.8639 0.8639 0.2869
0.2869 0.7046 0.7046 0.7284 0.7284 0.6347 0.6184 0.6184 0.5360 0.5360
0.5396 0.5396 0.3679 0.3679 0.3681 0.3681 0.3700 0.0576 0.1745 0.1745
0.0551 0.0105 0.0001 0.0007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.77821703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.59779207
PAW double counting = 2638.02468896 -2608.49171402
entropy T*S EENTRO = -0.00610624
eigenvalues EBANDS = -459.98058885
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.80690783 eV
energy without entropy = -54.80080159 energy(sigma->0) = -54.80487242
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 70) ---------------------------------------
eigenvalue-minimisations : 1544
total energy-change (2. order) :-0.1135765E+00 (-0.1116875E-02)
number of electron 49.9999973 magnetization 0.3001371
augmentation part 0.5300731 magnetization -0.5719402
Broyden mixing:
rms(total) = 0.65817E+00 rms(broyden)= 0.65816E+00
rms(prec ) = 0.82059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5546
2.2638 1.4239 1.2780 1.2780 1.0201 1.0201 0.5421 0.5421 0.5239 0.5332
0.5332 0.3665 0.8408 0.8408 0.6379 0.6379 0.7075 0.7075 0.1971 0.1971
0.2237 0.2237 0.6578 0.6088 0.6088 0.4727 0.4727 0.4912 0.4912 0.2785
0.2785 0.3383 0.3383 0.2700 0.1388 0.0007 0.0002 0.0498 0.0498 0.1003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.88680492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.48079298
PAW double counting = 2638.86507874 -2609.34407871
entropy T*S EENTRO = -0.00448851
eigenvalues EBANDS = -459.85822121
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -54.92048436 eV
energy without entropy = -54.91599585 energy(sigma->0) = -54.91898819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 71) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.2427926E+00 (-0.8658762E-02)
number of electron 49.9999974 magnetization 0.1669660
augmentation part 0.5268679 magnetization -0.5573309
Broyden mixing:
rms(total) = 0.62231E+00 rms(broyden)= 0.62228E+00
rms(prec ) = 0.77331E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5748
2.2921 1.2399 1.2399 1.4154 0.7065 0.7065 0.4665 0.6580 0.6580 1.0327
1.0327 0.3288 0.2751 0.8760 0.8760 0.6444 0.6444 0.6835 0.6835 0.1520
0.2422 0.2422 0.6972 0.5725 0.5725 0.6255 0.5794 0.5305 0.5305 0.3077
0.3077 0.4677 0.3666 0.3666 0.1836 0.1796 0.0065 0.0004 0.0002 0.0584
0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.45632128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.25346802
PAW double counting = 2655.51685275 -2626.01283888
entropy T*S EENTRO = -0.01754347
eigenvalues EBANDS = -459.27413142
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.16327700 eV
energy without entropy = -55.14573354 energy(sigma->0) = -55.15742918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 72) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) : 0.1277612E+00 (-0.4063650E-01)
number of electron 49.9999971 magnetization 0.1010366
augmentation part 0.5169599 magnetization -0.4030179
Broyden mixing:
rms(total) = 0.46893E+00 rms(broyden)= 0.46859E+00
rms(prec ) = 0.53037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5816
2.1814 1.3449 1.3449 0.7340 0.7340 1.4382 0.4623 1.1377 1.1377 0.6983
0.6983 0.3458 0.2235 0.1603 0.8629 0.8629 0.6767 0.6767 0.4043 0.4043
0.5171 0.5171 0.2484 0.2484 0.6547 0.6547 0.6554 0.6361 0.6361 0.0062
0.0005 0.0002 0.0588 0.1105 0.1959 0.1959 0.5362 0.4817 0.4817 0.3269
0.3269 0.4087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1310.80333675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.43664706
PAW double counting = 2679.62259511 -2650.18017440
entropy T*S EENTRO = 0.00974705
eigenvalues EBANDS = -457.94823111
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.03551578 eV
energy without entropy = -55.04526282 energy(sigma->0) = -55.03876479
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 73) ---------------------------------------
eigenvalue-minimisations : 1448
total energy-change (2. order) :-0.7335348E+00 (-0.1301511E-01)
number of electron 49.9999971 magnetization 0.0288658
augmentation part 0.5155371 magnetization -0.2412015
Broyden mixing:
rms(total) = 0.41036E+00 rms(broyden)= 0.41026E+00
rms(prec ) = 0.47219E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5934
2.1658 1.4007 1.4007 1.4454 0.6816 0.6816 0.8362 0.8362 1.1468 1.1468
0.4548 0.3184 0.3184 0.4985 0.4985 0.8665 0.8665 0.6798 0.6798 0.7309
0.7309 0.1485 0.7095 0.6460 0.5271 0.5271 0.5808 0.5808 0.2015 0.2015
0.3529 0.3529 0.0145 0.0006 0.0002 0.0559 0.1458 0.1869 0.1869 0.5293
0.4589 0.3619 0.3619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1310.55511574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.68368026
PAW double counting = 2685.03526405 -2655.56412031
entropy T*S EENTRO = -0.00235393
eigenvalues EBANDS = -458.19364217
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.76905058 eV
energy without entropy = -55.76669664 energy(sigma->0) = -55.76826593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 74) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2544753E+00 (-0.9908771E-02)
number of electron 49.9999971 magnetization -0.0534386
augmentation part 0.5129212 magnetization -0.0801763
Broyden mixing:
rms(total) = 0.36948E+00 rms(broyden)= 0.36941E+00
rms(prec ) = 0.42777E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6127
1.9207 1.9207 1.3023 1.3023 1.4541 1.0769 1.0769 0.7095 0.7095 0.4675
0.5546 0.5546 0.3250 0.3250 1.0260 0.7089 0.7089 0.7115 0.7115 0.8238
0.8238 0.1461 0.6161 0.6161 0.6829 0.6515 0.6515 0.5505 0.5505 0.1988
0.1988 0.0145 0.0006 0.0002 0.0553 0.3089 0.3089 0.1638 0.1638 0.1983
0.3705 0.3705 0.4736 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1310.31823583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 113.42362980
PAW double counting = 2688.53337360 -2659.03487670
entropy T*S EENTRO = 0.00612894
eigenvalues EBANDS = -458.46078292
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.02352584 eV
energy without entropy = -56.02965478 energy(sigma->0) = -56.02556882
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 75) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) : 0.6382605E+00 (-0.1675530E-01)
number of electron 49.9999971 magnetization -0.0074549
augmentation part 0.5146502 magnetization 0.0393520
Broyden mixing:
rms(total) = 0.35375E+00 rms(broyden)= 0.35370E+00
rms(prec ) = 0.40311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5955
1.8694 1.8694 1.5953 1.1800 1.1800 0.7584 0.7584 0.7202 0.7202 0.4221
0.9759 0.9759 0.3156 0.6966 0.6966 0.7831 0.7831 0.7605 0.7605 0.1682
0.1682 0.2229 0.2229 0.6060 0.6060 0.5405 0.5405 0.3838 0.3838 0.4872
0.4283 0.3461 0.3461 0.1873 0.1085 0.1085 0.1000 0.0428 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1310.54431818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 114.04381783
PAW double counting = 2698.61622755 -2669.07437953
entropy T*S EENTRO = 0.01884755
eigenvalues EBANDS = -458.27269789
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -55.38526539 eV
energy without entropy = -55.40411294 energy(sigma->0) = -55.39154791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 76) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.2221638E+01 (-0.3217576E+00)
number of electron 49.9999973 magnetization 0.1751678
augmentation part 0.5168163 magnetization 0.4520054
Broyden mixing:
rms(total) = 0.41751E+00 rms(broyden)= 0.41579E+00
rms(prec ) = 0.56865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.1370 1.1801 1.1801 1.3634 1.3634 0.8419 0.8419 1.0128 1.0128 0.3832
0.6980 0.6980 0.3206 0.8077 0.8077 0.4917 0.4917 0.7615 0.7615 0.1691
0.1691 0.6716 0.6716 0.6168 0.6168 0.5550 0.5550 0.2120 0.2120 0.4992
0.3527 0.3527 0.3822 0.3822 0.1817 0.1030 0.1030 0.0970 0.0429 0.0001
0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1310.07942578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.96177814
PAW double counting = 2735.84752759 -2706.41418825
entropy T*S EENTRO = -0.00092499
eigenvalues EBANDS = -458.74890709
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.60690309 eV
energy without entropy = -57.60597810 energy(sigma->0) = -57.60659476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 77) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.3075741E+00 (-0.7008173E-01)
number of electron 49.9999972 magnetization 0.1350391
augmentation part 0.5161501 magnetization 0.1954606
Broyden mixing:
rms(total) = 0.30268E+00 rms(broyden)= 0.30253E+00
rms(prec ) = 0.40989E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5922
2.1600 1.2147 1.2147 1.3807 1.3807 0.8493 0.8493 0.3825 0.9996 0.9996
0.2697 0.8085 0.8085 0.5898 0.5898 0.6433 0.6433 0.2198 0.2198 0.7450
0.7450 0.6809 0.6809 0.5666 0.5666 0.6184 0.6184 0.5723 0.3786 0.3786
0.1814 0.1814 0.4874 0.3752 0.3752 0.1951 0.1163 0.1163 0.0352 0.0352
0.0002 0.0006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.05178100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.41699538
PAW double counting = 2725.40009174 -2695.95366968
entropy T*S EENTRO = -0.00111580
eigenvalues EBANDS = -459.55223507
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.91447716 eV
energy without entropy = -57.91336135 energy(sigma->0) = -57.91410522
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 78) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) : 0.7300096E-01 (-0.5205458E-02)
number of electron 49.9999973 magnetization 0.1425976
augmentation part 0.5192299 magnetization 0.0609810
Broyden mixing:
rms(total) = 0.29183E+00 rms(broyden)= 0.29179E+00
rms(prec ) = 0.40001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6016
2.1602 1.2865 1.2865 1.3911 1.3911 0.8564 0.8564 0.8988 0.8988 0.9821
0.9399 0.9399 0.3824 0.8051 0.8051 0.5997 0.5997 0.2462 0.2486 0.2486
0.4588 0.4588 0.6259 0.6259 0.6691 0.6465 0.6465 0.1721 0.1721 0.5166
0.5166 0.5062 0.3949 0.3949 0.3800 0.3800 0.1559 0.1370 0.1370 0.0442
0.0076 0.0005 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.93898708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.43775604
PAW double counting = 2722.71686450 -2693.25755320
entropy T*S EENTRO = -0.00584955
eigenvalues EBANDS = -459.62094418
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.84147620 eV
energy without entropy = -57.83562664 energy(sigma->0) = -57.83952634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 79) ---------------------------------------
eigenvalue-minimisations : 1520
total energy-change (2. order) :-0.3650557E-01 (-0.1232200E-02)
number of electron 49.9999973 magnetization 0.0977171
augmentation part 0.5189918 magnetization -0.0491607
Broyden mixing:
rms(total) = 0.30149E+00 rms(broyden)= 0.30148E+00
rms(prec ) = 0.40457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6192
2.2464 1.3056 1.3056 1.5294 1.5294 0.9549 0.9549 0.3856 0.6867 0.6867
1.0992 0.9686 0.9686 0.2719 0.2719 0.2329 0.8825 0.8825 0.7947 0.7947
0.6385 0.6385 0.2280 0.2280 0.5054 0.5054 0.0260 0.0005 0.0001 0.0412
0.2044 0.2044 0.1032 0.1467 0.6650 0.6650 0.2575 0.5212 0.5212 0.3850
0.3850 0.6016 0.5112 0.5112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.86448664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.36682297
PAW double counting = 2720.65426520 -2691.19601209
entropy T*S EENTRO = -0.00924013
eigenvalues EBANDS = -459.65656836
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.87798176 eV
energy without entropy = -57.86874164 energy(sigma->0) = -57.87490172
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 80) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) : 0.1161048E+00 (-0.2382085E-02)
number of electron 49.9999972 magnetization 0.2078286
augmentation part 0.5199462 magnetization 0.1327408
Broyden mixing:
rms(total) = 0.28263E+00 rms(broyden)= 0.28259E+00
rms(prec ) = 0.39369E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6073
2.2989 1.0912 1.0912 1.0652 1.0652 1.3266 0.5534 0.8858 0.8858 1.0187
1.0187 0.9900 0.9900 0.2494 0.2843 0.2843 0.8296 0.6800 0.6800 0.7162
0.6845 0.6845 0.6239 0.6239 0.3814 0.3814 0.5115 0.5115 0.4613 0.3352
0.3352 0.0925 0.0925 0.0804 0.1747 0.1747 0.1215 0.0143 0.0006 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.13140428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.54231873
PAW double counting = 2721.53010921 -2692.07078769
entropy T*S EENTRO = -0.00223774
eigenvalues EBANDS = -459.45711248
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.76187696 eV
energy without entropy = -57.75963923 energy(sigma->0) = -57.76113105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 81) ---------------------------------------
eigenvalue-minimisations : 1392
total energy-change (2. order) :-0.1952660E+00 (-0.2088185E-01)
number of electron 49.9999971 magnetization 0.1619153
augmentation part 0.5171846 magnetization 0.1042019
Broyden mixing:
rms(total) = 0.29813E+00 rms(broyden)= 0.29781E+00
rms(prec ) = 0.36406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6007
2.0603 1.0311 1.0311 1.3964 0.9092 0.9092 1.0066 1.0066 0.5574 0.9859
0.9859 0.9991 0.9991 0.9346 0.2843 0.2843 0.6834 0.6834 0.7989 0.7989
0.2177 0.7271 0.4102 0.4102 0.6007 0.5775 0.5775 0.4716 0.4716 0.4772
0.1219 0.1219 0.3544 0.1641 0.1641 0.1750 0.1750 0.0475 0.0186 0.0006
0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1309.02242681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.56693655
PAW double counting = 2711.39394725 -2682.08507386
entropy T*S EENTRO = 0.01507517
eigenvalues EBANDS = -459.65283857
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -57.95714299 eV
energy without entropy = -57.97221816 energy(sigma->0) = -57.96216805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 82) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.6658204E-01 (-0.2462336E-02)
number of electron 49.9999971 magnetization 0.1515569
augmentation part 0.5173762 magnetization 0.1690455
Broyden mixing:
rms(total) = 0.28496E+00 rms(broyden)= 0.28493E+00
rms(prec ) = 0.34875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5937
1.9046 0.9406 0.9406 0.8750 0.8750 1.4674 1.0605 1.0605 0.4561 1.0961
1.0961 0.3321 0.3321 0.2629 0.2629 0.6994 0.6994 0.9223 0.9223 0.8557
0.8557 0.8113 0.5872 0.5872 0.7108 0.5962 0.5962 0.5970 0.4899 0.3732
0.3732 0.3469 0.2274 0.2274 0.1574 0.1574 0.0545 0.0545 0.0674 0.0011
0.0002 0.0015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.91159844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.50819583
PAW double counting = 2709.63448337 -2680.31027635
entropy T*S EENTRO = 0.01771014
eigenvalues EBANDS = -459.78947686
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.02372503 eV
energy without entropy = -58.04143517 energy(sigma->0) = -58.02962841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 83) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.1232198E-01 (-0.1612124E-03)
number of electron 49.9999971 magnetization 0.1233292
augmentation part 0.5176152 magnetization 0.1483976
Broyden mixing:
rms(total) = 0.28299E+00 rms(broyden)= 0.28299E+00
rms(prec ) = 0.34706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5990
1.8870 1.0957 1.0957 1.4658 0.5911 0.5911 1.0072 1.0072 0.7589 0.7589
1.1014 1.1014 0.4840 0.9352 0.9352 0.9054 0.8214 0.8214 0.6321 0.6321
0.6045 0.6045 0.2291 0.2291 0.6775 0.6087 0.6087 0.5996 0.1372 0.4890
0.3930 0.3930 0.3444 0.2925 0.2925 0.0778 0.0778 0.1744 0.1744 0.1144
0.0054 0.0004 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.90086712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.50200144
PAW double counting = 2709.49122920 -2680.16787809
entropy T*S EENTRO = 0.01832138
eigenvalues EBANDS = -459.80609110
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.03604702 eV
energy without entropy = -58.05436840 energy(sigma->0) = -58.04215414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 84) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1479595E-01 (-0.5176707E-03)
number of electron 49.9999971 magnetization -0.0051966
augmentation part 0.5175642 magnetization 0.0264571
Broyden mixing:
rms(total) = 0.28364E+00 rms(broyden)= 0.28364E+00
rms(prec ) = 0.35042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
1.8500 1.1265 1.1265 1.0079 1.0079 1.4804 0.5277 0.9031 0.9031 0.9740
0.9740 1.1010 1.1010 0.3559 0.9501 0.9199 0.9199 0.8232 0.8232 0.2348
0.2348 0.6271 0.6271 0.5384 0.5384 0.6735 0.6125 0.6125 0.5988 0.4992
0.3935 0.3935 0.2491 0.2491 0.3354 0.3255 0.1668 0.1668 0.0442 0.0328
0.0491 0.0299 0.0007 0.0002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.87190891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.47948902
PAW double counting = 2709.30728528 -2679.96704770
entropy T*S EENTRO = 0.01779365
eigenvalues EBANDS = -459.84369158
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.05084297 eV
energy without entropy = -58.06863662 energy(sigma->0) = -58.05677418
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 85) ---------------------------------------
eigenvalue-minimisations : 1584
total energy-change (2. order) :-0.6014729E-01 (-0.5445262E-02)
number of electron 49.9999971 magnetization -0.3517994
augmentation part 0.5178470 magnetization -0.2034794
Broyden mixing:
rms(total) = 0.28225E+00 rms(broyden)= 0.28221E+00
rms(prec ) = 0.35662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6100
1.0414 1.0414 1.2341 1.2341 1.4873 1.3401 1.2285 1.2285 0.4643 0.4643
0.8766 0.8766 1.0493 0.7778 0.7778 0.8847 0.8847 0.2066 0.2066 0.7489
0.7348 0.6807 0.6807 0.4863 0.4863 0.5389 0.4191 0.4191 0.4740 0.2124
0.2124 0.2545 0.2545 0.2404 0.0976 0.0976 0.0443 0.0116 0.0007 0.0001
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 8.19223027
Ewald energy TEWEN = -116.92306936
-Hartree energ DENC = -1308.65996550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 111.47906695
PAW double counting = 2710.18581284 -2680.84601312
entropy T*S EENTRO = 0.02072656
eigenvalues EBANDS = -460.11785526
atomic energy EATOM = 1678.55807637
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -58.11099025 eV
energy without entropy = -58.13171681 energy(sigma->0) = -58.11789911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 86) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 7 1 8 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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