vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 19:57:50
running 4 mpi-ranks, on 1 nodes
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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
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 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 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 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
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 = 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 = 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 1.30 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
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (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 0.872 0.289 0.016-
2 0.526 0.566 0.717-
3 0.458 0.885 0.196- 32 1.61 19 1.68
4 0.242 0.965 0.548-
5 0.592 0.207 0.641-
6 0.691 0.898 0.850- 26 0.89
7 0.187 0.736 0.400-
8 0.442 0.276 0.507- 35 1.18
9 0.728 0.759 0.051-
10 0.159 0.990 0.663- 24 0.98
11 0.033 0.048 0.638-
12 0.406 0.025 0.074-
13 0.792 0.365 0.024-
14 0.533 0.339 0.852-
15 0.042 0.489 0.382-
16 0.111 0.043 0.688-
17 0.935 0.426 0.543-
18 0.610 0.612 0.833-
19 0.379 0.863 0.162- 32 1.23 3 1.68
20 0.330 0.071 0.833-
21 0.020 0.730 0.131-
22 0.813 0.059 0.042-
23 0.002 0.051 0.309-
24 0.182 0.981 0.720- 10 0.98
25 0.126 0.866 0.625-
26 0.682 0.945 0.816- 6 0.89
27 0.079 0.264 0.333-
28 0.564 0.607 0.113-
29 0.404 0.368 0.803-
30 0.760 0.623 0.581-
31 0.955 0.852 0.373-
32 0.386 0.931 0.207- 19 1.23 3 1.61
33 0.516 0.385 0.241-
34 0.445 0.150 0.018-
35 0.479 0.306 0.559- 8 1.18
36 0.168 0.350 0.996-
37 0.027 0.602 0.378-
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 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 .
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 : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.871951850 0.289066720 0.015549230
0.526395650 0.565956260 0.716605720
0.457746430 0.884518620 0.195749120
0.241920160 0.964993820 0.548301880
0.592329290 0.206715950 0.641499360
0.690532390 0.898060870 0.850491140
0.186508960 0.736384120 0.400114960
0.441589480 0.276184060 0.506885960
0.727878200 0.759223330 0.050815020
0.158753700 0.990156290 0.663282540
0.032641040 0.048355490 0.637954250
0.405684660 0.024521760 0.074389060
0.792132770 0.364655350 0.024090340
0.533350600 0.338782880 0.851514270
0.042408080 0.488944040 0.382094340
0.110661110 0.043015750 0.688026480
0.934598580 0.425850570 0.542578690
0.609550720 0.612416020 0.833262160
0.379452810 0.863344880 0.161648050
0.330417700 0.070668130 0.832889510
0.019725420 0.729710330 0.131299160
0.812534430 0.058591010 0.042143630
0.002459070 0.051156020 0.309248910
0.182395260 0.980551960 0.719652600
0.126212260 0.866069820 0.624503340
0.682462630 0.945220720 0.816039390
0.078850850 0.264107630 0.332504020
0.563785560 0.607127740 0.112961090
0.403677000 0.368026210 0.803203310
0.759579910 0.623380150 0.581223820
0.955151410 0.852186850 0.372700170
0.385744920 0.931447820 0.207045180
0.515893770 0.384650020 0.240957480
0.445428800 0.149865040 0.017722020
0.479423710 0.306252700 0.558868520
0.168046440 0.349942290 0.996315750
0.027039920 0.601639770 0.377793970
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
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 68
number of dos NEDOS = 301 number of ions NIONS = 37
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 3 7 21 6
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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 = 1 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. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; 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
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= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 12.01
Ionic Valenz
ZVAL = 4.00 6.00 1.00 4.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.77
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 99.0000 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; METHOD = LEGACY
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 = 0.37E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 121.62 820.74
Fermi-wavevector in a.u.,A,eV,Ry = 0.458721 0.866858 2.863011 0.210425
Thomas-Fermi vector in A = 1.444204
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-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 18
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 : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.87195185 0.28906672 0.01554923
0.52639565 0.56595626 0.71660572
0.45774643 0.88451862 0.19574912
0.24192016 0.96499382 0.54830188
0.59232929 0.20671595 0.64149936
0.69053239 0.89806087 0.85049114
0.18650896 0.73638412 0.40011496
0.44158948 0.27618406 0.50688596
0.72787820 0.75922333 0.05081502
0.15875370 0.99015629 0.66328254
0.03264104 0.04835549 0.63795425
0.40568466 0.02452176 0.07438906
0.79213277 0.36465535 0.02409034
0.53335060 0.33878288 0.85151427
0.04240808 0.48894404 0.38209434
0.11066111 0.04301575 0.68802648
0.93459858 0.42585057 0.54257869
0.60955072 0.61241602 0.83326216
0.37945281 0.86334488 0.16164805
0.33041770 0.07066813 0.83288951
0.01972542 0.72971033 0.13129916
0.81253443 0.05859101 0.04214363
0.00245907 0.05115602 0.30924891
0.18239526 0.98055196 0.71965260
0.12621226 0.86606982 0.62450334
0.68246263 0.94522072 0.81603939
0.07885085 0.26410763 0.33250402
0.56378556 0.60712774 0.11296109
0.40367700 0.36802621 0.80320331
0.75957991 0.62338015 0.58122382
0.95515141 0.85218685 0.37270017
0.38574492 0.93144782 0.20704518
0.51589377 0.38465002 0.24095748
0.44542880 0.14986504 0.01772202
0.47942371 0.30625270 0.55886852
0.16804644 0.34994229 0.99631575
0.02703992 0.60163977 0.37779397
position of ions in cartesian coordinates (Angst):
17.43903700 4.33600080 0.23323845
10.52791300 8.48934390 10.74908580
9.15492860 13.26777930 2.93623680
4.83840320 14.47490730 8.22452820
11.84658580 3.10073925 9.62249040
13.81064780 13.47091305 12.75736710
3.73017920 11.04576180 6.00172440
8.83178960 4.14276090 7.60328940
14.55756400 11.38834995 0.76222530
3.17507400 14.85234435 9.94923810
0.65282080 0.72533235 9.56931375
8.11369320 0.36782640 1.11583590
15.84265540 5.46983025 0.36135510
10.66701200 5.08174320 12.77271405
0.84816160 7.33416060 5.73141510
2.21322220 0.64523625 10.32039720
18.69197160 6.38775855 8.13868035
12.19101440 9.18624030 12.49893240
7.58905620 12.95017320 2.42472075
6.60835400 1.06002195 12.49334265
0.39450840 10.94565495 1.96948740
16.25068860 0.87886515 0.63215445
0.04918140 0.76734030 4.63873365
3.64790520 14.70827940 10.79478900
2.52424520 12.99104730 9.36755010
13.64925260 14.17831080 12.24059085
1.57701700 3.96161445 4.98756030
11.27571120 9.10691610 1.69441635
8.07354000 5.52039315 12.04804965
15.19159820 9.35070225 8.71835730
19.10302820 12.78280275 5.59050255
7.71489840 13.97171730 3.10567770
10.31787540 5.76975030 3.61436220
8.90857600 2.24797560 0.26583030
9.58847420 4.59379050 8.38302780
3.36092880 5.24913435 14.94473625
0.54079840 9.02459655 5.66690955
--------------------------------------------------------------------------------------------------------
use serial FFT for orbitals x direction half grid
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40955
maximum and minimum number of plane-waves per node : 40955 40955
maximum number of plane-waves: 40955
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= 0 IYMIN= -24 IZMIN= -24
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 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 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 205342. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2540. kBytes
fftplans : 45166. kBytes
grid : 116408. kBytes
one-center: 56. kBytes
wavefun : 11172. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 99.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1499
Maximum index for augmentation-charges 1134 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6844442E+03 (-0.2468472E+04)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3416.75445632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.15258137
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.09644422
eigenvalues EBANDS = -409.45631069
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 684.44416113 eV
energy without entropy = 684.54060535 energy(sigma->0) = 684.47630921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5228274E+03 (-0.5080592E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3416.75445632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.15258137
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.01134553
eigenvalues EBANDS = -932.39145796
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 161.61680361 eV
energy without entropy = 161.60545808 energy(sigma->0) = 161.61302177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2182858E+03 (-0.1990398E+03)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3416.75445632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.15258137
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.06205811
eigenvalues EBANDS = -1150.60388447
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -56.66902654 eV
energy without entropy = -56.60696843 energy(sigma->0) = -56.64834050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4689487E+02 (-0.3840715E+02)
number of electron 99.0000000 magnetization
augmentation part 99.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3416.75445632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.15258137
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.24339779
eigenvalues EBANDS = -1197.31741941
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.56390115 eV
energy without entropy = -103.32050336 energy(sigma->0) = -103.48276856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4071316E+01 (-0.3961114E+01)
number of electron 98.9999923 magnetization
augmentation part 5.2058259 magnetization
Broyden mixing:
rms(total) = 0.34165E+01 rms(broyden)= 0.34145E+01
rms(prec ) = 0.41801E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3416.75445632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.15258137
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.28278957
eigenvalues EBANDS = -1201.34934323
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.63521675 eV
energy without entropy = -107.35242718 energy(sigma->0) = -107.54095356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1132731E+03 (-0.3968161E+02)
number of electron 98.9999959 magnetization
augmentation part 0.3979121 magnetization
Broyden mixing:
rms(total) = 0.78347E+01 rms(broyden)= 0.78296E+01
rms(prec ) = 0.95401E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2916
0.2916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3675.62733059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.44393556
PAW double counting = 4190.31588927 -4156.30113205
entropy T*S EENTRO = -0.04268715
eigenvalues EBANDS = -1065.70947247
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -220.90828893 eV
energy without entropy = -220.86560178 energy(sigma->0) = -220.89405988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.1450664E+03 (-0.1361650E+02)
number of electron 98.9999929 magnetization
augmentation part 3.2664066 magnetization
Broyden mixing:
rms(total) = 0.39308E+01 rms(broyden)= 0.39258E+01
rms(prec ) = 0.49912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1877
0.2719 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3528.51979620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.88881996
PAW double counting = 4013.57461172 -3978.06018241
entropy T*S EENTRO = 0.11250458
eigenvalues EBANDS = -1063.85036905
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.84190290 eV
energy without entropy = -75.95440747 energy(sigma->0) = -75.87940442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1789302E+01 (-0.3334932E+01)
number of electron 98.9999904 magnetization
augmentation part 2.6362191 magnetization
Broyden mixing:
rms(total) = 0.33864E+01 rms(broyden)= 0.33815E+01
rms(prec ) = 0.41627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1812
0.2446 0.2446 0.0544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3531.17981456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.90676431
PAW double counting = 4035.89092940 -4000.37649130
entropy T*S EENTRO = 0.02933037
eigenvalues EBANDS = -1059.33582752
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.05260081 eV
energy without entropy = -74.08193117 energy(sigma->0) = -74.06237760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.2610584E+00 (-0.4352880E+01)
number of electron 98.9999937 magnetization
augmentation part 4.3251203 magnetization
Broyden mixing:
rms(total) = 0.23375E+01 rms(broyden)= 0.23333E+01
rms(prec ) = 0.29979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2286
0.5041 0.1864 0.1701 0.0538
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3523.51739659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.53596244
PAW double counting = 4046.70554814 -4011.03682953
entropy T*S EENTRO = -0.05732826
eigenvalues EBANDS = -1066.43400709
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.79154239 eV
energy without entropy = -73.73421413 energy(sigma->0) = -73.77243297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2814245E+01 (-0.2852158E+01)
number of electron 98.9999916 magnetization
augmentation part 3.6531141 magnetization
Broyden mixing:
rms(total) = 0.37986E+01 rms(broyden)= 0.37962E+01
rms(prec ) = 0.48123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2044
0.5478 0.1935 0.1746 0.0531 0.0531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3538.92679215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.91049284
PAW double counting = 4143.80237289 -4108.13677197
entropy T*S EENTRO = -0.03710533
eigenvalues EBANDS = -1054.23049264
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.60578787 eV
energy without entropy = -76.56868254 energy(sigma->0) = -76.59341943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3628018E+01 (-0.7080701E+00)
number of electron 98.9999935 magnetization
augmentation part 3.0629552 magnetization
Broyden mixing:
rms(total) = 0.33588E+01 rms(broyden)= 0.33547E+01
rms(prec ) = 0.41617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2071
0.6122 0.2196 0.2196 0.0985 0.0465 0.0465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3543.87381116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.04813854
PAW double counting = 4175.87690358 -4140.21853293
entropy T*S EENTRO = -0.05436379
eigenvalues EBANDS = -1045.76861290
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.97777015 eV
energy without entropy = -72.92340636 energy(sigma->0) = -72.95964889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7516150E+00 (-0.1401185E+01)
number of electron 98.9999938 magnetization
augmentation part 2.7230601 magnetization
Broyden mixing:
rms(total) = 0.39938E+01 rms(broyden)= 0.39882E+01
rms(prec ) = 0.47999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2302
0.8577 0.2749 0.2169 0.1075 0.0657 0.0442 0.0442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3550.71485541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.35756956
PAW double counting = 4227.38308287 -4191.73109810
entropy T*S EENTRO = 0.14707168
eigenvalues EBANDS = -1040.18366425
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -73.72938515 eV
energy without entropy = -73.87645683 energy(sigma->0) = -73.77840904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2022893E+01 (-0.1585203E+01)
number of electron 98.9999963 magnetization
augmentation part 2.5740416 magnetization
Broyden mixing:
rms(total) = 0.44769E+01 rms(broyden)= 0.44725E+01
rms(prec ) = 0.55675E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2260
0.9372 0.3467 0.1512 0.1512 0.0925 0.0502 0.0393 0.0393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.96784590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.22023470
PAW double counting = 4297.91740404 -4262.11685905
entropy T*S EENTRO = -0.20381041
eigenvalues EBANDS = -1043.61390982
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -75.75227795 eV
energy without entropy = -75.54846754 energy(sigma->0) = -75.68434115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.5456654E+01 (-0.4195816E+00)
number of electron 98.9999926 magnetization
augmentation part 2.6401481 magnetization
Broyden mixing:
rms(total) = 0.33101E+01 rms(broyden)= 0.33069E+01
rms(prec ) = 0.41096E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2295
0.9896 0.4028 0.1816 0.1816 0.1099 0.0686 0.0439 0.0439 0.0432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3545.01015484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.87380850
PAW double counting = 4320.72575178 -4284.80341889
entropy T*S EENTRO = -0.45875711
eigenvalues EBANDS = -1041.63536162
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.29562366 eV
energy without entropy = -69.83686656 energy(sigma->0) = -70.14270463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1689869E+01 (-0.5523013E+00)
number of electron 98.9999911 magnetization
augmentation part 3.4053088 magnetization
Broyden mixing:
rms(total) = 0.35727E+01 rms(broyden)= 0.35702E+01
rms(prec ) = 0.44693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2244
0.9912 0.4471 0.2166 0.2166 0.1247 0.0710 0.0438 0.0438 0.0447 0.0447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3542.77813169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.78908452
PAW double counting = 4339.89769947 -4303.89340478
entropy T*S EENTRO = 0.04194444
eigenvalues EBANDS = -1046.05519318
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.98549273 eV
energy without entropy = -72.02743717 energy(sigma->0) = -71.99947421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1340732E+01 (-0.3384370E+00)
number of electron 99.0000009 magnetization
augmentation part 3.2284044 magnetization
Broyden mixing:
rms(total) = 0.31998E+01 rms(broyden)= 0.31941E+01
rms(prec ) = 0.38941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2102
1.0089 0.4184 0.2265 0.2265 0.1313 0.0818 0.0591 0.0437 0.0437 0.0362
0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3541.59407781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.56672511
PAW double counting = 4355.52001918 -4319.45255242
entropy T*S EENTRO = 0.01260737
eigenvalues EBANDS = -1045.70999033
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.64476041 eV
energy without entropy = -70.65736778 energy(sigma->0) = -70.64896287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1737327E+01 (-0.4880886E+00)
number of electron 98.9999937 magnetization
augmentation part 4.1150891 magnetization
Broyden mixing:
rms(total) = 0.19369E+01 rms(broyden)= 0.19350E+01
rms(prec ) = 0.23415E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1959
1.0265 0.3642 0.2345 0.2345 0.1291 0.0769 0.0769 0.0539 0.0424 0.0424
0.0348 0.0348
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3540.08048099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.57179184
PAW double counting = 4361.44933601 -4325.34924794
entropy T*S EENTRO = -0.29220613
eigenvalues EBANDS = -1045.21913513
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.90743384 eV
energy without entropy = -68.61522771 energy(sigma->0) = -68.81003180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3759567E+00 (-0.4211861E-01)
number of electron 98.9999956 magnetization
augmentation part 3.8074267 magnetization
Broyden mixing:
rms(total) = 0.17193E+01 rms(broyden)= 0.17189E+01
rms(prec ) = 0.20574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1949
1.0248 0.3809 0.2185 0.2185 0.1462 0.1272 0.1272 0.0748 0.0598 0.0437
0.0437 0.0344 0.0344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3542.04587998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.63119107
PAW double counting = 4370.05769461 -4333.97398685
entropy T*S EENTRO = -0.49133576
eigenvalues EBANDS = -1042.72166870
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.53147710 eV
energy without entropy = -68.04014134 energy(sigma->0) = -68.36769852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2957016E+00 (-0.1687353E+00)
number of electron 98.9999946 magnetization
augmentation part 4.0474117 magnetization
Broyden mixing:
rms(total) = 0.16494E+01 rms(broyden)= 0.16425E+01
rms(prec ) = 0.20335E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2108
1.1409 0.3928 0.3928 0.1853 0.1853 0.1190 0.1190 0.1219 0.0811 0.0572
0.0437 0.0437 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3542.21521319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.61940808
PAW double counting = 4373.21048539 -4337.11984425
entropy T*S EENTRO = -0.44958717
eigenvalues EBANDS = -1042.88493604
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.82717868 eV
energy without entropy = -68.37759151 energy(sigma->0) = -68.67731629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.5261083E+00 (-0.4862884E+00)
number of electron 98.9999938 magnetization
augmentation part 2.4062614 magnetization
Broyden mixing:
rms(total) = 0.30600E+01 rms(broyden)= 0.30580E+01
rms(prec ) = 0.38050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2223
1.2020 0.4498 0.4498 0.2239 0.2239 0.1417 0.1417 0.1354 0.0863 0.0616
0.0616 0.0440 0.0440 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.07028012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.65149986
PAW double counting = 4408.72730821 -4372.65622755
entropy T*S EENTRO = -0.59222444
eigenvalues EBANDS = -1037.42587142
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.35328696 eV
energy without entropy = -68.76106252 energy(sigma->0) = -69.15587881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.1653090E+00 (-0.5554904E+00)
number of electron 98.9999942 magnetization
augmentation part 3.6766103 magnetization
Broyden mixing:
rms(total) = 0.17259E+01 rms(broyden)= 0.17233E+01
rms(prec ) = 0.21527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2454
1.1909 0.6799 0.6799 0.2611 0.1785 0.1785 0.1502 0.1502 0.0883 0.0883
0.0622 0.0622 0.0440 0.0440 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3546.77364093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.48493906
PAW double counting = 4432.61106703 -4396.47113709
entropy T*S EENTRO = -0.41009488
eigenvalues EBANDS = -1038.64161967
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.18797799 eV
energy without entropy = -68.77788310 energy(sigma->0) = -69.05127969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2196737E+00 (-0.2358122E+00)
number of electron 98.9999947 magnetization
augmentation part 2.6502864 magnetization
Broyden mixing:
rms(total) = 0.22584E+01 rms(broyden)= 0.22563E+01
rms(prec ) = 0.28424E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2777
1.6328 0.9550 0.4369 0.4369 0.1865 0.1865 0.1516 0.1516 0.1325 0.0956
0.0777 0.0606 0.0606 0.0440 0.0440 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.33407291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.37015783
PAW double counting = 4467.65908920 -4431.47642784
entropy T*S EENTRO = -0.91329823
eigenvalues EBANDS = -1036.28626086
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.96830431 eV
energy without entropy = -68.05500607 energy(sigma->0) = -68.66387156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.1655063E+01 (-0.8500645E+00)
number of electron 98.9999956 magnetization
augmentation part 4.0045575 magnetization
Broyden mixing:
rms(total) = 0.28289E+01 rms(broyden)= 0.28255E+01
rms(prec ) = 0.34677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2710
1.6420 1.0223 0.4331 0.4331 0.2025 0.2025 0.1517 0.1517 0.1256 0.1057
0.0727 0.0440 0.0440 0.0628 0.0577 0.0577 0.0345 0.0345
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3542.15501730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.99206955
PAW double counting = 4501.06483021 -4464.69482670
entropy T*S EENTRO = -0.10218271
eigenvalues EBANDS = -1044.74074877
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.62336723 eV
energy without entropy = -70.52118452 energy(sigma->0) = -70.58930632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4041710E+00 (-0.4917971E+00)
number of electron 98.9999925 magnetization
augmentation part 4.1638639 magnetization
Broyden mixing:
rms(total) = 0.23302E+01 rms(broyden)= 0.23274E+01
rms(prec ) = 0.29339E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2759
1.9847 0.8684 0.3878 0.3878 0.3685 0.1507 0.1507 0.1695 0.1695 0.1151
0.0857 0.0782 0.0610 0.0610 0.0440 0.0440 0.0345 0.0345 0.0469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3542.00230421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.00108513
PAW double counting = 4504.10081837 -4467.72113953
entropy T*S EENTRO = 0.06626451
eigenvalues EBANDS = -1044.67642898
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.21919622 eV
energy without entropy = -70.28546072 energy(sigma->0) = -70.24128439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1176969E+01 (-0.1140137E+00)
number of electron 98.9999952 magnetization
augmentation part 3.8152093 magnetization
Broyden mixing:
rms(total) = 0.20524E+01 rms(broyden)= 0.20506E+01
rms(prec ) = 0.24784E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2785
2.0749 0.9203 0.4732 0.3598 0.3598 0.1503 0.1503 0.1715 0.1715 0.1292
0.1292 0.0817 0.0800 0.0611 0.0611 0.0440 0.0440 0.0345 0.0345 0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3545.16606928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.01645046
PAW double counting = 4537.96976375 -4501.58722279
entropy T*S EENTRO = -0.39101746
eigenvalues EBANDS = -1039.89664038
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.04222720 eV
energy without entropy = -68.65120973 energy(sigma->0) = -68.91188804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3075061E+00 (-0.1131695E+00)
number of electron 98.9999937 magnetization
augmentation part 3.6918083 magnetization
Broyden mixing:
rms(total) = 0.13938E+01 rms(broyden)= 0.13925E+01
rms(prec ) = 0.17235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2826
2.1881 0.9348 0.4331 0.4331 0.2965 0.2965 0.1504 0.1504 0.1759 0.1759
0.1332 0.0955 0.0765 0.0765 0.0612 0.0612 0.0440 0.0440 0.0345 0.0345
0.0391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3545.44466269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.02169901
PAW double counting = 4545.65079743 -4509.26631509
entropy T*S EENTRO = -0.59054051
eigenvalues EBANDS = -1039.11820779
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73472114 eV
energy without entropy = -68.14418062 energy(sigma->0) = -68.53787430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4743059E-01 (-0.4489684E-01)
number of electron 98.9999944 magnetization
augmentation part 3.3878825 magnetization
Broyden mixing:
rms(total) = 0.13323E+01 rms(broyden)= 0.13319E+01
rms(prec ) = 0.16208E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2812
2.1727 0.9228 0.5073 0.5073 0.2994 0.2994 0.1505 0.1505 0.1832 0.1832
0.1424 0.1113 0.0838 0.0838 0.0709 0.0611 0.0611 0.0440 0.0440 0.0345
0.0345 0.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3546.70104939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.99049588
PAW double counting = 4558.33292249 -4521.94588037
entropy T*S EENTRO = -0.77637987
eigenvalues EBANDS = -1037.59990779
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.68729055 eV
energy without entropy = -67.91091069 energy(sigma->0) = -68.42849726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.5769885E-01 (-0.1982204E-01)
number of electron 98.9999948 magnetization
augmentation part 3.5510802 magnetization
Broyden mixing:
rms(total) = 0.12821E+01 rms(broyden)= 0.12818E+01
rms(prec ) = 0.15690E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2842
2.1525 0.9382 0.5699 0.5699 0.3337 0.3337 0.1506 0.1506 0.1907 0.1907
0.1771 0.1140 0.1140 0.0839 0.0801 0.0687 0.0611 0.0611 0.0440 0.0440
0.0345 0.0345 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3547.03135859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.98081428
PAW double counting = 4560.01730084 -4523.62666006
entropy T*S EENTRO = -0.66575829
eigenvalues EBANDS = -1037.31643837
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.62959170 eV
energy without entropy = -67.96383341 energy(sigma->0) = -68.40767227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3805063E-01 (-0.1886000E-01)
number of electron 98.9999947 magnetization
augmentation part 3.8593871 magnetization
Broyden mixing:
rms(total) = 0.14704E+01 rms(broyden)= 0.14702E+01
rms(prec ) = 0.18393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2839
2.1610 0.8822 0.6189 0.6189 0.3580 0.3580 0.2856 0.1506 0.1506 0.1703
0.1703 0.1235 0.1235 0.0985 0.0793 0.0793 0.0679 0.0611 0.0611 0.0440
0.0440 0.0345 0.0345 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3546.43833164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.93246443
PAW double counting = 4557.83717388 -4521.43934687
entropy T*S EENTRO = -0.47869306
eigenvalues EBANDS = -1038.09341757
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.66764233 eV
energy without entropy = -68.18894927 energy(sigma->0) = -68.50807797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2435934E+00 (-0.2279081E-01)
number of electron 98.9999952 magnetization
augmentation part 3.5454768 magnetization
Broyden mixing:
rms(total) = 0.99796E+00 rms(broyden)= 0.99765E+00
rms(prec ) = 0.12183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2921
2.1722 0.7478 0.6568 0.6568 0.5858 0.3863 0.3863 0.1505 0.1505 0.1846
0.1777 0.1777 0.1406 0.0962 0.0912 0.0798 0.0763 0.0666 0.0611 0.0611
0.0440 0.0440 0.0345 0.0345 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3547.58719170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.97196296
PAW double counting = 4562.05971976 -4525.67478147
entropy T*S EENTRO = -0.73582647
eigenvalues EBANDS = -1036.47044054
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.42404895 eV
energy without entropy = -67.68822249 energy(sigma->0) = -68.17877347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.4563169E-01 (-0.2801526E-01)
number of electron 98.9999953 magnetization
augmentation part 3.4046544 magnetization
Broyden mixing:
rms(total) = 0.71194E+00 rms(broyden)= 0.70979E+00
rms(prec ) = 0.84174E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2885
2.1597 0.9304 0.6179 0.6179 0.5852 0.3832 0.3832 0.2401 0.1505 0.1505
0.1708 0.1708 0.1309 0.1011 0.0882 0.0882 0.0440 0.0440 0.0345 0.0345
0.0790 0.0611 0.0611 0.0682 0.0659 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3547.98018646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.96012678
PAW double counting = 4564.63314499 -4528.24847087
entropy T*S EENTRO = -0.79265840
eigenvalues EBANDS = -1035.96288180
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.37841726 eV
energy without entropy = -67.58575886 energy(sigma->0) = -68.11419780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1145065E-01 (-0.8012118E-02)
number of electron 98.9999946 magnetization
augmentation part 3.6001300 magnetization
Broyden mixing:
rms(total) = 0.93252E+00 rms(broyden)= 0.93219E+00
rms(prec ) = 0.11393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2925
2.1787 0.9992 0.6883 0.6116 0.6116 0.3740 0.3740 0.2779 0.1505 0.1505
0.1804 0.1804 0.1508 0.1508 0.0987 0.0987 0.0852 0.0440 0.0440 0.0345
0.0345 0.0774 0.0743 0.0611 0.0611 0.0663 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3547.41510788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94469173
PAW double counting = 4562.64362591 -4526.25186625
entropy T*S EENTRO = -0.65507044
eigenvalues EBANDS = -1036.66864947
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.38986791 eV
energy without entropy = -67.73479747 energy(sigma->0) = -68.17151110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.5270496E-01 (-0.4051716E-02)
number of electron 98.9999945 magnetization
augmentation part 3.4813923 magnetization
Broyden mixing:
rms(total) = 0.81492E+00 rms(broyden)= 0.81475E+00
rms(prec ) = 0.96208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3069
2.2238 0.9224 0.9224 0.6897 0.6897 0.4086 0.4086 0.2954 0.2954 0.1505
0.1505 0.1756 0.1756 0.1416 0.1416 0.0938 0.0938 0.0440 0.0440 0.0345
0.0345 0.0816 0.0769 0.0611 0.0611 0.0700 0.0670 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3547.73493185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95072002
PAW double counting = 4563.77458767 -4527.38410950
entropy T*S EENTRO = -0.75613810
eigenvalues EBANDS = -1036.19979969
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.33716295 eV
energy without entropy = -67.58102485 energy(sigma->0) = -68.08511692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2158274E-01 (-0.2767675E-01)
number of electron 98.9999949 magnetization
augmentation part 3.0753584 magnetization
Broyden mixing:
rms(total) = 0.10601E+01 rms(broyden)= 0.10594E+01
rms(prec ) = 0.12592E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3141
2.2283 1.1520 1.1520 0.5839 0.5839 0.4442 0.4442 0.3299 0.3299 0.1505
0.1505 0.1849 0.1762 0.1762 0.1302 0.1008 0.0892 0.0892 0.0788 0.0788
0.0440 0.0440 0.0611 0.0611 0.0696 0.0665 0.0345 0.0345 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.64955658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.97227460
PAW double counting = 4566.62458349 -4530.23490160
entropy T*S EENTRO = -0.92597469
eigenvalues EBANDS = -1035.15767941
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.35874569 eV
energy without entropy = -67.43277101 energy(sigma->0) = -68.05008747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3094495E-01 (-0.1071483E-01)
number of electron 98.9999945 magnetization
augmentation part 3.2582377 magnetization
Broyden mixing:
rms(total) = 0.96388E+00 rms(broyden)= 0.96368E+00
rms(prec ) = 0.11310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3230
2.1450 1.7308 0.8231 0.6080 0.6080 0.5293 0.5293 0.3423 0.3423 0.1505
0.1505 0.2094 0.1752 0.1752 0.1355 0.1355 0.1000 0.1000 0.0910 0.0440
0.0440 0.0345 0.0345 0.0779 0.0779 0.0611 0.0611 0.0683 0.0670 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.54137606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95415066
PAW double counting = 4566.92168535 -4530.52155560
entropy T*S EENTRO = -0.85841151
eigenvalues EBANDS = -1035.29480209
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.32780075 eV
energy without entropy = -67.46938924 energy(sigma->0) = -68.04166358
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1756564E-01 (-0.5396693E-02)
number of electron 98.9999941 magnetization
augmentation part 3.1732281 magnetization
Broyden mixing:
rms(total) = 0.10171E+01 rms(broyden)= 0.10169E+01
rms(prec ) = 0.11999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3385
2.1008 2.1008 0.6753 0.6753 0.6772 0.6397 0.6397 0.3573 0.3573 0.2316
0.2316 0.1505 0.1505 0.1709 0.1709 0.1369 0.1369 0.0954 0.0924 0.0924
0.0440 0.0440 0.0345 0.0345 0.0779 0.0779 0.0611 0.0611 0.0687 0.0667
0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.51120964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.91788897
PAW double counting = 4564.09598320 -4527.69296655
entropy T*S EENTRO = -0.90737837
eigenvalues EBANDS = -1035.26019250
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.34536639 eV
energy without entropy = -67.43798802 energy(sigma->0) = -68.04290693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8734960E-02 (-0.1228512E-01)
number of electron 98.9999935 magnetization
augmentation part 3.0617972 magnetization
Broyden mixing:
rms(total) = 0.91922E+00 rms(broyden)= 0.91883E+00
rms(prec ) = 0.10861E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3400
2.1817 2.1817 0.6902 0.6902 0.6094 0.6094 0.6015 0.3990 0.3990 0.2779
0.2779 0.1505 0.1505 0.1766 0.1766 0.1612 0.1298 0.1203 0.0970 0.0970
0.0934 0.0440 0.0440 0.0345 0.0345 0.0781 0.0781 0.0611 0.0611 0.0687
0.0668 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.75363135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.89082111
PAW double counting = 4562.68437998 -4526.27132920
entropy T*S EENTRO = -0.97259340
eigenvalues EBANDS = -1034.92678708
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.33663143 eV
energy without entropy = -67.36403803 energy(sigma->0) = -68.01243363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.1797935E-01 (-0.1241075E-02)
number of electron 98.9999935 magnetization
augmentation part 3.1009414 magnetization
Broyden mixing:
rms(total) = 0.86898E+00 rms(broyden)= 0.86889E+00
rms(prec ) = 0.10222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3600
2.4312 2.4312 0.8018 0.8018 0.7065 0.5725 0.5725 0.3944 0.3944 0.3169
0.3169 0.1505 0.1505 0.1854 0.1762 0.1762 0.1399 0.1399 0.1293 0.0940
0.0940 0.0948 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611 0.0611
0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.65078754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.88364686
PAW double counting = 4562.17232587 -4525.75181153
entropy T*S EENTRO = -0.97173061
eigenvalues EBANDS = -1035.01280362
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.31865208 eV
energy without entropy = -67.34692147 energy(sigma->0) = -67.99474188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3664594E-01 (-0.5397940E-02)
number of electron 98.9999927 magnetization
augmentation part 3.0213521 magnetization
Broyden mixing:
rms(total) = 0.11244E+01 rms(broyden)= 0.11241E+01
rms(prec ) = 0.13477E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
2.4336 2.4336 0.8685 0.8685 0.7455 0.6129 0.6129 0.3886 0.3886 0.3157
0.3157 0.1505 0.1505 0.1979 0.1749 0.1749 0.1505 0.1505 0.1285 0.1007
0.0943 0.0943 0.0926 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611
0.0611 0.0667 0.0687 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.71061664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.86178032
PAW double counting = 4559.48129771 -4523.06280800
entropy T*S EENTRO = -0.96156908
eigenvalues EBANDS = -1034.97589082
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.35529802 eV
energy without entropy = -67.39372894 energy(sigma->0) = -68.03477500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.2259382E-01 (-0.8552791E-03)
number of electron 98.9999926 magnetization
augmentation part 2.9357058 magnetization
Broyden mixing:
rms(total) = 0.11816E+01 rms(broyden)= 0.11815E+01
rms(prec ) = 0.14281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3679
2.5166 2.5166 0.9340 0.9340 0.6614 0.6614 0.5983 0.3858 0.3752 0.3752
0.3000 0.3000 0.2381 0.1505 0.1505 0.1759 0.1759 0.1574 0.1306 0.1306
0.1175 0.0943 0.0943 0.0944 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780
0.0611 0.0611 0.0667 0.0687 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.99117223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.85237147
PAW double counting = 4559.76345970 -4523.34544777
entropy T*S EENTRO = -0.99577857
eigenvalues EBANDS = -1034.67383294
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.37789184 eV
energy without entropy = -67.38211327 energy(sigma->0) = -68.04596565
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.3638150E-01 (-0.4935572E-02)
number of electron 98.9999928 magnetization
augmentation part 3.0453431 magnetization
Broyden mixing:
rms(total) = 0.87096E+00 rms(broyden)= 0.87066E+00
rms(prec ) = 0.10557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3795
2.5875 2.5875 0.9769 0.9769 0.7224 0.7224 0.5322 0.5322 0.3990 0.3990
0.3405 0.3405 0.2847 0.1505 0.1505 0.1847 0.1753 0.1753 0.1469 0.1409
0.1331 0.1096 0.0945 0.0945 0.0942 0.0440 0.0440 0.0345 0.0345 0.0780
0.0780 0.0611 0.0611 0.0667 0.0687 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.70288612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.81927203
PAW double counting = 4558.20416641 -4521.77776798
entropy T*S EENTRO = -1.00002129
eigenvalues EBANDS = -1034.89678188
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.34151034 eV
energy without entropy = -67.34148905 energy(sigma->0) = -68.00816991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2804985E-01 (-0.3502747E-02)
number of electron 98.9999927 magnetization
augmentation part 3.0279626 magnetization
Broyden mixing:
rms(total) = 0.83865E+00 rms(broyden)= 0.83827E+00
rms(prec ) = 0.10258E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
2.5885 2.5885 0.9861 0.9861 0.7625 0.7625 0.5479 0.5479 0.4862 0.4862
0.3411 0.3411 0.3427 0.1505 0.1505 0.2099 0.2099 0.1739 0.1739 0.1422
0.1422 0.1283 0.1115 0.0944 0.0944 0.0942 0.0440 0.0440 0.0345 0.0345
0.0780 0.0780 0.0611 0.0611 0.0667 0.0687 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.75579490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.78036463
PAW double counting = 4558.46826358 -4522.03849568
entropy T*S EENTRO = -1.02048723
eigenvalues EBANDS = -1034.81591909
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.36956018 eV
energy without entropy = -67.34907296 energy(sigma->0) = -68.02939778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2475384E-01 (-0.3669385E-02)
number of electron 98.9999928 magnetization
augmentation part 3.0385082 magnetization
Broyden mixing:
rms(total) = 0.74875E+00 rms(broyden)= 0.74830E+00
rms(prec ) = 0.91951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3816
2.4675 2.4675 1.0409 1.0409 0.7313 0.7313 0.7117 0.5304 0.5304 0.4732
0.3397 0.3397 0.2848 0.2848 0.2583 0.1505 0.1505 0.1875 0.1749 0.1749
0.1574 0.1342 0.1342 0.1107 0.0944 0.0944 0.0942 0.0440 0.0440 0.0345
0.0345 0.0780 0.0780 0.0611 0.0611 0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.71114262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.74717166
PAW double counting = 4558.04489272 -4521.61570534
entropy T*S EENTRO = -1.02413044
eigenvalues EBANDS = -1034.84790849
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.39431403 eV
energy without entropy = -67.37018358 energy(sigma->0) = -68.05293721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.7133550E-02 (-0.5042257E-02)
number of electron 98.9999929 magnetization
augmentation part 3.2258175 magnetization
Broyden mixing:
rms(total) = 0.44454E+00 rms(broyden)= 0.44415E+00
rms(prec ) = 0.53390E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3794
2.4813 2.4813 1.0984 1.0984 0.7495 0.7009 0.7009 0.5515 0.5515 0.3796
0.3796 0.3527 0.3289 0.3289 0.1505 0.1505 0.2451 0.1752 0.1752 0.1842
0.1630 0.1338 0.1338 0.0440 0.0440 0.0345 0.0345 0.1099 0.0945 0.0945
0.0942 0.0990 0.0780 0.0780 0.0611 0.0611 0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.36331247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.71880085
PAW double counting = 4558.25547918 -4521.82206477
entropy T*S EENTRO = -0.97012107
eigenvalues EBANDS = -1035.21847070
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.38718048 eV
energy without entropy = -67.41705941 energy(sigma->0) = -68.06380679
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1773017E-01 (-0.4688887E-03)
number of electron 98.9999931 magnetization
augmentation part 3.2541860 magnetization
Broyden mixing:
rms(total) = 0.37458E+00 rms(broyden)= 0.37448E+00
rms(prec ) = 0.45189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4091
2.5435 2.5435 1.3637 1.3637 0.7400 0.7166 0.7166 0.6567 0.6567 0.4899
0.4899 0.4434 0.3553 0.3358 0.3358 0.1505 0.1505 0.2067 0.2067 0.1745
0.1745 0.1455 0.1421 0.1284 0.1284 0.1108 0.0944 0.0944 0.0942 0.0440
0.0440 0.0345 0.0345 0.0780 0.0780 0.0611 0.0611 0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.28755241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.70054837
PAW double counting = 4557.54481227 -4521.11339089
entropy T*S EENTRO = -0.95924987
eigenvalues EBANDS = -1035.30258662
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.40491065 eV
energy without entropy = -67.44566077 energy(sigma->0) = -68.08516069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1591760E-01 (-0.1823032E-02)
number of electron 98.9999934 magnetization
augmentation part 3.1955931 magnetization
Broyden mixing:
rms(total) = 0.34802E+00 rms(broyden)= 0.34786E+00
rms(prec ) = 0.42607E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4395
2.5247 2.5247 1.8238 1.8238 0.8728 0.8728 0.8551 0.6370 0.6370 0.5255
0.5255 0.3773 0.3634 0.3634 0.3387 0.3387 0.1505 0.1505 0.2082 0.2082
0.1746 0.1746 0.1493 0.1379 0.1322 0.1265 0.1108 0.0944 0.0944 0.0942
0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611 0.0611 0.0687 0.0667
0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.61633003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.70140388
PAW double counting = 4557.85931572 -4521.43463690
entropy T*S EENTRO = -0.98185632
eigenvalues EBANDS = -1034.96123310
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.42082825 eV
energy without entropy = -67.43897193 energy(sigma->0) = -68.09354281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2900037E-02 (-0.2880108E-02)
number of electron 98.9999938 magnetization
augmentation part 3.3455906 magnetization
Broyden mixing:
rms(total) = 0.21432E+00 rms(broyden)= 0.21380E+00
rms(prec ) = 0.24843E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4711
3.1534 2.3863 1.8301 1.8301 1.1751 1.1751 1.0851 0.6488 0.6488 0.5166
0.5166 0.4137 0.4137 0.3402 0.3402 0.3486 0.3486 0.1505 0.1505 0.2085
0.2085 0.1746 0.1746 0.1486 0.1388 0.1315 0.1259 0.1108 0.0944 0.0944
0.0942 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611 0.0611 0.0687
0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.32319850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.68227522
PAW double counting = 4557.60076998 -4521.17193106
entropy T*S EENTRO = -0.92260926
eigenvalues EBANDS = -1035.30154318
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.42372829 eV
energy without entropy = -67.50111903 energy(sigma->0) = -68.11619187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.1698296E-01 (-0.1459790E-02)
number of electron 98.9999939 magnetization
augmentation part 3.4449800 magnetization
Broyden mixing:
rms(total) = 0.30526E+00 rms(broyden)= 0.30507E+00
rms(prec ) = 0.37043E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4799
3.4771 2.3663 1.9288 1.9288 1.2969 1.0519 1.0519 0.6498 0.6498 0.5133
0.5133 0.4707 0.4707 0.3398 0.3398 0.3373 0.3165 0.3165 0.1505 0.1505
0.2084 0.2084 0.1746 0.1746 0.1486 0.1388 0.1315 0.1260 0.1108 0.0944
0.0944 0.0942 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611 0.0611
0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.21971559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.66469275
PAW double counting = 4557.44519500 -4521.01378427
entropy T*S EENTRO = -0.86662345
eigenvalues EBANDS = -1035.46298420
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.44071125 eV
energy without entropy = -67.57408780 energy(sigma->0) = -68.15183677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5980084E-02 (-0.4937907E-03)
number of electron 98.9999939 magnetization
augmentation part 3.3779405 magnetization
Broyden mixing:
rms(total) = 0.15496E+00 rms(broyden)= 0.15483E+00
rms(prec ) = 0.18409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5002
3.8625 2.4010 1.9271 1.9271 1.7194 1.0238 0.8248 0.8248 0.6445 0.6445
0.5145 0.5145 0.4278 0.4278 0.3381 0.3381 0.3521 0.3521 0.3281 0.1505
0.1505 0.2084 0.2084 0.1746 0.1746 0.1486 0.1388 0.1315 0.1260 0.1108
0.0944 0.0944 0.0942 0.0440 0.0440 0.0345 0.0345 0.0780 0.0780 0.0611
0.0611 0.0687 0.0667 0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.47362514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.67328589
PAW double counting = 4557.80920375 -4521.38190578
entropy T*S EENTRO = -0.90223977
eigenvalues EBANDS = -1035.17195862
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.43473117 eV
energy without entropy = -67.53249140 energy(sigma->0) = -68.13398458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1069473E-01 (-0.5086448E-03)
number of electron 98.9999939 magnetization
augmentation part 3.4190866 magnetization
Broyden mixing:
rms(total) = 0.20521E+00 rms(broyden)= 0.20507E+00
rms(prec ) = 0.25588E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4579
4.1393 2.4308 1.2534 1.2534 1.0861 1.0861 0.6334 0.6334 0.5708 0.5708
0.3040 0.4154 0.4154 0.3639 0.3346 0.3346 0.2654 0.2654 0.0610 0.2268
0.2016 0.1565 0.0182 0.0371 0.0371 0.0258 0.0332 0.0332 0.1320 0.1173
0.1109 0.1109 0.1060 0.1060 0.0905 0.0905 0.0525 0.0764 0.0665 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.44568436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.66491288
PAW double counting = 4557.70355333 -4521.27556451
entropy T*S EENTRO = -0.87773043
eigenvalues EBANDS = -1035.22742131
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.44542590 eV
energy without entropy = -67.56769547 energy(sigma->0) = -68.15284909
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2228794E-02 (-0.2157058E-03)
number of electron 98.9999939 magnetization
augmentation part 3.3705665 magnetization
Broyden mixing:
rms(total) = 0.10383E+00 rms(broyden)= 0.10370E+00
rms(prec ) = 0.12715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4860
4.5344 2.3836 1.7022 1.7022 1.0190 1.0190 0.9922 0.5530 0.5530 0.4731
0.4731 0.4041 0.3873 0.3873 0.3455 0.3455 0.1499 0.1499 0.2552 0.2552
0.2222 0.1637 0.0172 0.0368 0.0368 0.0259 0.0327 0.0392 0.0506 0.1179
0.1179 0.1223 0.1223 0.1201 0.1201 0.1100 0.0867 0.0867 0.0753 0.0699
0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.59421546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.66538297
PAW double counting = 4557.83414253 -4521.40787194
entropy T*S EENTRO = -0.90463324
eigenvalues EBANDS = -1035.05296805
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.44765469 eV
energy without entropy = -67.54302145 energy(sigma->0) = -68.14611028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4547489E-02 (-0.1094586E-03)
number of electron 98.9999938 magnetization
augmentation part 3.3489472 magnetization
Broyden mixing:
rms(total) = 0.45948E-01 rms(broyden)= 0.45676E-01
rms(prec ) = 0.56647E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5003
4.9182 2.3675 1.7463 1.7463 1.1256 1.0433 1.0433 0.5648 0.5648 0.4853
0.4853 0.4249 0.4249 0.4127 0.1377 0.1377 0.3744 0.3170 0.3170 0.2636
0.2636 0.2207 0.0173 0.0258 0.0403 0.0403 0.0324 0.0381 0.1387 0.1387
0.1444 0.0505 0.1143 0.1143 0.1195 0.1195 0.1064 0.0877 0.0877 0.0747
0.0668 0.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.67524259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.66018277
PAW double counting = 4557.88971162 -4521.46235175
entropy T*S EENTRO = -0.91606146
eigenvalues EBANDS = -1034.96094928
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.45220218 eV
energy without entropy = -67.53614072 energy(sigma->0) = -68.14684836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3809661E-02 (-0.2200947E-04)
number of electron 98.9999938 magnetization
augmentation part 3.3421433 magnetization
Broyden mixing:
rms(total) = 0.23584E-01 rms(broyden)= 0.23516E-01
rms(prec ) = 0.29287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5318
5.4361 2.3832 1.7649 1.7649 1.6510 1.0119 1.0119 0.8268 0.5343 0.5343
0.5316 0.4375 0.4375 0.4364 0.3942 0.3590 0.3590 0.1412 0.1412 0.3609
0.2638 0.2417 0.2258 0.1520 0.0174 0.0386 0.0386 0.0262 0.0330 0.0380
0.1320 0.1320 0.0505 0.1150 0.1150 0.1194 0.1194 0.1044 0.0872 0.0872
0.0747 0.0669 0.0698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.69254123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.65630177
PAW double counting = 4557.91452507 -4521.48679753
entropy T*S EENTRO = -0.91985370
eigenvalues EBANDS = -1034.94015472
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.45601184 eV
energy without entropy = -67.53615814 energy(sigma->0) = -68.14939394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1334901E-02 (-0.3187628E-04)
number of electron 98.9999938 magnetization
augmentation part 3.3331789 magnetization
Broyden mixing:
rms(total) = 0.11166E-01 rms(broyden)= 0.11045E-01
rms(prec ) = 0.13154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5427
5.6450 2.4916 1.7798 1.7798 1.8200 1.0080 1.0080 0.9702 0.5250 0.5250
0.5532 0.4539 0.4539 0.4367 0.1479 0.1479 0.3862 0.3862 0.3467 0.3467
0.3056 0.2630 0.2630 0.2182 0.0174 0.0387 0.0387 0.0261 0.0331 0.0383
0.1477 0.1345 0.1345 0.1139 0.1139 0.1197 0.1197 0.0505 0.1039 0.0873
0.0873 0.0746 0.0667 0.0700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -275.80002200
-Hartree energ DENC = -3548.72543873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.65446720
PAW double counting = 4557.97792607 -4521.54989722
entropy T*S EENTRO = -0.92360329
eigenvalues EBANDS = -1034.90330927
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.45734674 eV
energy without entropy = -67.53374345 energy(sigma->0) = -68.14947898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------