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 19:57:49
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 0.121 0.376 0.082- 27 1.57
2 0.541 0.955 0.602-
3 0.766 0.482 0.606- 5 1.50
4 0.123 0.864 0.200-
5 0.746 0.547 0.677- 3 1.50
6 0.148 0.924 0.604- 19 1.04 35 1.15
7 0.379 0.609 0.415-
8 0.314 0.657 0.840-
9 0.501 0.530 0.607-
10 0.959 0.966 0.819- 25 0.97
11 0.991 0.912 0.714-
12 0.926 0.503 0.173- 28 0.70
13 0.425 0.055 0.937-
14 0.065 0.193 0.206-
15 0.936 0.388 0.021- 16 0.74
16 0.958 0.358 0.996- 15 0.74
17 0.247 0.194 0.660-
18 0.601 0.321 0.954-
19 0.191 0.936 0.568- 6 1.04
20 0.170 0.916 0.938-
21 0.812 0.618 0.360-
22 0.676 0.005 0.668-
23 0.912 0.689 0.778-
24 0.990 0.022 0.933-
25 0.912 0.981 0.813- 10 0.97
26 0.545 0.498 0.034-
27 0.168 0.450 0.119- 1 1.57
28 0.908 0.471 0.150- 12 0.70
29 0.381 0.377 0.798-
30 0.790 0.590 0.086-
31 0.980 0.634 0.147-
32 0.756 0.038 0.173-
33 0.613 0.429 0.674-
34 0.719 0.335 0.337-
35 0.103 0.884 0.631- 6 1.15
36 0.868 0.764 0.633-
37 0.455 0.479 0.885-
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)
0.120680320 0.375532380 0.081854410
0.541395160 0.955078130 0.602367150
0.766214660 0.481811000 0.606144870
0.122699950 0.863807220 0.199934380
0.745648810 0.546862110 0.677374810
0.147528110 0.924333610 0.603923360
0.379367250 0.608636990 0.415143680
0.314143900 0.656737010 0.839926100
0.500847730 0.530034950 0.607427570
0.959107390 0.965963370 0.818836750
0.990675780 0.911682440 0.714074020
0.926147100 0.502517370 0.173058700
0.424714380 0.055487460 0.936557270
0.064997760 0.193115200 0.206094700
0.935703620 0.388130970 0.020887440
0.957928200 0.357604190 0.996154630
0.246895250 0.193716840 0.659585330
0.600572430 0.321327130 0.953681010
0.190855090 0.935869940 0.567803270
0.170424420 0.916010790 0.937772620
0.811815740 0.618103140 0.359891540
0.676495750 0.005138070 0.667851360
0.911849860 0.689349720 0.777623990
0.990384130 0.022067230 0.932642150
0.911954530 0.980668910 0.812905230
0.544983970 0.498491430 0.033833270
0.168182190 0.450264090 0.119128540
0.907599560 0.470590190 0.149738090
0.381161110 0.376618720 0.797925930
0.789501430 0.590200690 0.085928700
0.980051730 0.634028940 0.146993320
0.756447970 0.037928120 0.173135600
0.612751840 0.429100840 0.674095760
0.719160950 0.335169970 0.337224010
0.102664080 0.884366300 0.631016240
0.867653430 0.764380580 0.632575250
0.455462270 0.478734820 0.885366580
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)
0.12068032 0.37553238 0.08185441
0.54139516 0.95507813 0.60236715
0.76621466 0.48181100 0.60614487
0.12269995 0.86380722 0.19993438
0.74564881 0.54686211 0.67737481
0.14752811 0.92433361 0.60392336
0.37936725 0.60863699 0.41514368
0.31414390 0.65673701 0.83992610
0.50084773 0.53003495 0.60742757
0.95910739 0.96596337 0.81883675
0.99067578 0.91168244 0.71407402
0.92614710 0.50251737 0.17305870
0.42471438 0.05548746 0.93655727
0.06499776 0.19311520 0.20609470
0.93570362 0.38813097 0.02088744
0.95792820 0.35760419 0.99615463
0.24689525 0.19371684 0.65958533
0.60057243 0.32132713 0.95368101
0.19085509 0.93586994 0.56780327
0.17042442 0.91601079 0.93777262
0.81181574 0.61810314 0.35989154
0.67649575 0.00513807 0.66785136
0.91184986 0.68934972 0.77762399
0.99038413 0.02206723 0.93264215
0.91195453 0.98066891 0.81290523
0.54498397 0.49849143 0.03383327
0.16818219 0.45026409 0.11912854
0.90759956 0.47059019 0.14973809
0.38116111 0.37661872 0.79792593
0.78950143 0.59020069 0.08592870
0.98005173 0.63402894 0.14699332
0.75644797 0.03792812 0.17313560
0.61275184 0.42910084 0.67409576
0.71916095 0.33516997 0.33722401
0.10266408 0.88436630 0.63101624
0.86765343 0.76438058 0.63257525
0.45546227 0.47873482 0.88536658
position of ions in cartesian coordinates (Angst):
2.41360640 5.63298570 1.22781615
10.82790320 14.32617195 9.03550725
15.32429320 7.22716500 9.09217305
2.45399900 12.95710830 2.99901570
14.91297620 8.20293165 10.16062215
2.95056220 13.86500415 9.05885040
7.58734500 9.12955485 6.22715520
6.28287800 9.85105515 12.59889150
10.01695460 7.95052425 9.11141355
19.18214780 14.48945055 12.28255125
19.81351560 13.67523660 10.71111030
18.52294200 7.53776055 2.59588050
8.49428760 0.83231190 14.04835905
1.29995520 2.89672800 3.09142050
18.71407240 5.82196455 0.31331160
19.15856400 5.36406285 14.94231945
4.93790500 2.90575260 9.89377995
12.01144860 4.81990695 14.30521515
3.81710180 14.03804910 8.51704905
3.40848840 13.74016185 14.06658930
16.23631480 9.27154710 5.39837310
13.52991500 0.07707105 10.01777040
18.23699720 10.34024580 11.66435985
19.80768260 0.33100845 13.98963225
18.23909060 14.71003365 12.19357845
10.89967940 7.47737145 0.50749905
3.36364380 6.75396135 1.78692810
18.15199120 7.05885285 2.24607135
7.62322220 5.64928080 11.96888895
15.79002860 8.85301035 1.28893050
19.60103460 9.51043410 2.20489980
15.12895940 0.56892180 2.59703400
12.25503680 6.43651260 10.11143640
14.38321900 5.02754955 5.05836015
2.05328160 13.26549450 9.46524360
17.35306860 11.46570870 9.48862875
9.10924540 7.18102230 13.28049870
--------------------------------------------------------------------------------------------------------
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 205338. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2536. 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 1157 (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 : 152
total energy-change (2. order) : 0.7017780E+03 (-0.2438459E+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 = -341.81919024
-Hartree energ DENC = -3346.01451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.63477168
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.02650764
eigenvalues EBANDS = -396.44842535
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 701.77796145 eV
energy without entropy = 701.75145381 energy(sigma->0) = 701.76912557
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.5441476E+03 (-0.5292643E+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 = -341.81919024
-Hartree energ DENC = -3346.01451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.63477168
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.00168831
eigenvalues EBANDS = -940.56780236
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 157.63038849 eV
energy without entropy = 157.63207680 energy(sigma->0) = 157.63095126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2204621E+03 (-0.1932796E+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 = -341.81919024
-Hartree energ DENC = -3346.01451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.63477168
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.04100468
eigenvalues EBANDS = -1161.07261157
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.83172773 eV
energy without entropy = -62.87273242 energy(sigma->0) = -62.84539596
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.4107667E+02 (-0.3708120E+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 = -341.81919024
-Hartree energ DENC = -3346.01451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.63477168
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.02812818
eigenvalues EBANDS = -1202.08014918
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.90839820 eV
energy without entropy = -103.88027002 energy(sigma->0) = -103.89902214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3490497E+01 (-0.3185344E+01)
number of electron 99.0000080 magnetization
augmentation part 5.0458915 magnetization
Broyden mixing:
rms(total) = 0.34976E+01 rms(broyden)= 0.34960E+01
rms(prec ) = 0.42864E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3346.01451528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.63477168
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.15525445
eigenvalues EBANDS = -1205.44352040
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.39889569 eV
energy without entropy = -107.24364124 energy(sigma->0) = -107.34714421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1348084E+03 (-0.5741884E+02)
number of electron 99.0000055 magnetization
augmentation part 1.2619691 magnetization
Broyden mixing:
rms(total) = 0.78950E+01 rms(broyden)= 0.78909E+01
rms(prec ) = 0.98013E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2908
0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3537.26128618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.24343382
PAW double counting = 4083.38052735 -4048.98514359
entropy T*S EENTRO = 0.03529232
eigenvalues EBANDS = -1158.61341876
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -242.20725478 eV
energy without entropy = -242.24254710 energy(sigma->0) = -242.21901889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1644222E+03 (-0.1105424E+02)
number of electron 99.0000055 magnetization
augmentation part 3.9051358 magnetization
Broyden mixing:
rms(total) = 0.31002E+01 rms(broyden)= 0.30950E+01
rms(prec ) = 0.40050E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2395
0.2800 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3447.59381026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.15515434
PAW double counting = 4026.37210012 -3991.07464575
entropy T*S EENTRO = -0.06641572
eigenvalues EBANDS = -1080.57080602
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -77.78508301 eV
energy without entropy = -77.71866730 energy(sigma->0) = -77.76294444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1980432E+01 (-0.6893933E+01)
number of electron 99.0000047 magnetization
augmentation part 2.9486729 magnetization
Broyden mixing:
rms(total) = 0.39405E+01 rms(broyden)= 0.39370E+01
rms(prec ) = 0.49665E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2227
0.2983 0.2983 0.0715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3457.21715548
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.50864994
PAW double counting = 4087.17173251 -4051.91297977
entropy T*S EENTRO = 0.01367374
eigenvalues EBANDS = -1073.32277613
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -79.76551493 eV
energy without entropy = -79.77918866 energy(sigma->0) = -79.77007284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.3638826E+01 (-0.4751243E+01)
number of electron 99.0000092 magnetization
augmentation part 3.0130984 magnetization
Broyden mixing:
rms(total) = 0.31897E+01 rms(broyden)= 0.31846E+01
rms(prec ) = 0.39250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2423
0.4236 0.3773 0.0842 0.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3457.54592125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.36681746
PAW double counting = 4118.52997665 -4083.18295198
entropy T*S EENTRO = -0.21837145
eigenvalues EBANDS = -1069.06957876
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -76.12668907 eV
energy without entropy = -75.90831761 energy(sigma->0) = -76.05389858
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2822053E+01 (-0.4114139E+01)
number of electron 99.0000036 magnetization
augmentation part 3.3726083 magnetization
Broyden mixing:
rms(total) = 0.36080E+01 rms(broyden)= 0.36054E+01
rms(prec ) = 0.44392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2425
0.6133 0.3358 0.1114 0.0759 0.0759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3452.90880815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.00607531
PAW double counting = 4170.05265022 -4134.52297354
entropy T*S EENTRO = -0.25964799
eigenvalues EBANDS = -1076.30937857
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.94874247 eV
energy without entropy = -78.68909447 energy(sigma->0) = -78.86219314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4305454E+01 (-0.1780547E+01)
number of electron 99.0000060 magnetization
augmentation part 2.4094256 magnetization
Broyden mixing:
rms(total) = 0.39164E+01 rms(broyden)= 0.39116E+01
rms(prec ) = 0.48976E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2359
0.6977 0.3610 0.1115 0.1115 0.0668 0.0668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3452.02361552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.81175297
PAW double counting = 4219.41876081 -4183.79264122
entropy T*S EENTRO = -0.05954092
eigenvalues EBANDS = -1072.99134522
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.64328883 eV
energy without entropy = -74.58374792 energy(sigma->0) = -74.62344186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.1868790E+01 (-0.7432129E+00)
number of electron 99.0000039 magnetization
augmentation part 4.1508731 magnetization
Broyden mixing:
rms(total) = 0.27693E+01 rms(broyden)= 0.27654E+01
rms(prec ) = 0.34566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2338
0.7903 0.3532 0.1379 0.1379 0.0807 0.0807 0.0561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3441.96222049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.43488694
PAW double counting = 4242.35661904 -4206.56855786
entropy T*S EENTRO = 0.17164686
eigenvalues EBANDS = -1081.20021324
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.77449849 eV
energy without entropy = -72.94614535 energy(sigma->0) = -72.83171411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2612870E+01 (-0.2707038E+00)
number of electron 99.0000053 magnetization
augmentation part 4.0731245 magnetization
Broyden mixing:
rms(total) = 0.20101E+01 rms(broyden)= 0.20086E+01
rms(prec ) = 0.25284E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2192
0.8002 0.2896 0.1908 0.1263 0.1263 0.0747 0.0747 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3448.03764489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.66812747
PAW double counting = 4301.23469307 -4265.45888998
entropy T*S EENTRO = -0.10600075
eigenvalues EBANDS = -1072.45525351
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.16162832 eV
energy without entropy = -70.05562758 energy(sigma->0) = -70.12629474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.5209457E-01 (-0.1028641E+01)
number of electron 99.0000080 magnetization
augmentation part 3.6726108 magnetization
Broyden mixing:
rms(total) = 0.24067E+01 rms(broyden)= 0.24032E+01
rms(prec ) = 0.30029E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2294
0.8370 0.3094 0.3094 0.1671 0.1671 0.0818 0.0818 0.0556 0.0556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3449.89320458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.68669655
PAW double counting = 4328.40633113 -4292.64895920
entropy T*S EENTRO = -0.21984882
eigenvalues EBANDS = -1070.53807823
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.21372289 eV
energy without entropy = -69.99387407 energy(sigma->0) = -70.14043995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.2027017E+01 (-0.4891305E+00)
number of electron 99.0000072 magnetization
augmentation part 3.6311089 magnetization
Broyden mixing:
rms(total) = 0.30309E+01 rms(broyden)= 0.30273E+01
rms(prec ) = 0.37714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2771
1.2259 0.4259 0.4259 0.1781 0.1781 0.0879 0.0879 0.0610 0.0610 0.0392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3450.24323130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.56639910
PAW double counting = 4354.04624090 -4318.26923432
entropy T*S EENTRO = -0.31123481
eigenvalues EBANDS = -1072.02301944
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -72.24073961 eV
energy without entropy = -71.92950479 energy(sigma->0) = -72.13699467
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2136034E+01 (-0.1326132E+01)
number of electron 99.0000058 magnetization
augmentation part 1.9039796 magnetization
Broyden mixing:
rms(total) = 0.46097E+01 rms(broyden)= 0.46062E+01
rms(prec ) = 0.58172E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2895
1.4457 0.6110 0.2789 0.2789 0.1253 0.1253 0.0843 0.0843 0.0560 0.0560
0.0390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3457.42042070
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.85868404
PAW double counting = 4460.58337665 -4424.78066086
entropy T*S EENTRO = -0.36199753
eigenvalues EBANDS = -1067.24909595
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -74.37677408 eV
energy without entropy = -74.01477656 energy(sigma->0) = -74.25610824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) : 0.3504105E+01 (-0.1166729E+01)
number of electron 99.0000053 magnetization
augmentation part 3.4818834 magnetization
Broyden mixing:
rms(total) = 0.27323E+01 rms(broyden)= 0.27281E+01
rms(prec ) = 0.33596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2850
1.5543 0.6266 0.2816 0.2816 0.1484 0.1484 0.0826 0.0826 0.0593 0.0593
0.0576 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3452.67592289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.66607315
PAW double counting = 4503.84613729 -4467.90422677
entropy T*S EENTRO = -0.35657377
eigenvalues EBANDS = -1068.44149652
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.87266924 eV
energy without entropy = -70.51609547 energy(sigma->0) = -70.75381132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.9769475E+00 (-0.4290957E+00)
number of electron 99.0000077 magnetization
augmentation part 3.8733854 magnetization
Broyden mixing:
rms(total) = 0.20751E+01 rms(broyden)= 0.20707E+01
rms(prec ) = 0.26817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2781
1.6086 0.4544 0.4544 0.2396 0.2396 0.1183 0.1183 0.0888 0.0888 0.0573
0.0573 0.0513 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.94113536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.70188364
PAW double counting = 4533.37481958 -4497.41870578
entropy T*S EENTRO = 0.06617241
eigenvalues EBANDS = -1065.67209654
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.89572179 eV
energy without entropy = -69.96189420 energy(sigma->0) = -69.91777926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2614838E+00 (-0.4127860E+00)
number of electron 99.0000056 magnetization
augmentation part 2.3911689 magnetization
Broyden mixing:
rms(total) = 0.25184E+01 rms(broyden)= 0.25151E+01
rms(prec ) = 0.30753E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2867
1.7043 0.5319 0.5319 0.2831 0.2831 0.1227 0.1227 0.0865 0.0865 0.0595
0.0595 0.0599 0.0442 0.0380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3459.17137025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.73462117
PAW double counting = 4556.93433554 -4521.02871603
entropy T*S EENTRO = -0.72363482
eigenvalues EBANDS = -1060.37281383
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.63423796 eV
energy without entropy = -68.91060314 energy(sigma->0) = -69.39302635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2393992E+00 (-0.4558970E+00)
number of electron 99.0000086 magnetization
augmentation part 3.2231989 magnetization
Broyden mixing:
rms(total) = 0.27400E+01 rms(broyden)= 0.27373E+01
rms(prec ) = 0.34605E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2857
1.7832 0.6731 0.3736 0.3458 0.3458 0.1254 0.1254 0.0902 0.0902 0.0697
0.0697 0.0596 0.0596 0.0382 0.0356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.24308195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.64286209
PAW double counting = 4570.94815829 -4534.96910584
entropy T*S EENTRO = -0.47678308
eigenvalues EBANDS = -1065.76902694
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.87363717 eV
energy without entropy = -69.39685409 energy(sigma->0) = -69.71470947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7988375E+00 (-0.7506513E+00)
number of electron 99.0000066 magnetization
augmentation part 4.2122370 magnetization
Broyden mixing:
rms(total) = 0.21083E+01 rms(broyden)= 0.21058E+01
rms(prec ) = 0.26941E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2950
1.9594 0.7126 0.4391 0.3613 0.3613 0.1474 0.1474 0.0924 0.0924 0.0787
0.0787 0.0584 0.0584 0.0584 0.0381 0.0353
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3450.17415397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.30482233
PAW double counting = 4581.53562961 -4545.46960276
entropy T*S EENTRO = -0.11973084
eigenvalues EBANDS = -1070.74277928
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.67247465 eV
energy without entropy = -70.55274381 energy(sigma->0) = -70.63256437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1088249E+01 (-0.4547514E+00)
number of electron 99.0000088 magnetization
augmentation part 3.3580680 magnetization
Broyden mixing:
rms(total) = 0.19271E+01 rms(broyden)= 0.19259E+01
rms(prec ) = 0.23638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2793
1.9560 0.7011 0.4418 0.3648 0.3648 0.1488 0.1488 0.0917 0.0917 0.0831
0.0831 0.0581 0.0581 0.0579 0.0378 0.0349 0.0264
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.38326927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.42008654
PAW double counting = 4621.02166806 -4584.98159399
entropy T*S EENTRO = -0.47403973
eigenvalues EBANDS = -1065.18041755
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.58422568 eV
energy without entropy = -69.11018595 energy(sigma->0) = -69.42621243
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2768098E+00 (-0.4188972E-01)
number of electron 99.0000087 magnetization
augmentation part 3.3557228 magnetization
Broyden mixing:
rms(total) = 0.15355E+01 rms(broyden)= 0.15353E+01
rms(prec ) = 0.18697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2775
1.9342 0.7013 0.4339 0.4339 0.3133 0.1757 0.1757 0.1217 0.1217 0.0943
0.0943 0.0764 0.0604 0.0604 0.0621 0.0621 0.0385 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.71764186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.42890031
PAW double counting = 4622.63592100 -4586.60070679
entropy T*S EENTRO = -0.64283910
eigenvalues EBANDS = -1064.40438968
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.30741586 eV
energy without entropy = -68.66457676 energy(sigma->0) = -69.09313616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.3212053E+00 (-0.7440095E-01)
number of electron 99.0000076 magnetization
augmentation part 3.9465018 magnetization
Broyden mixing:
rms(total) = 0.17925E+01 rms(broyden)= 0.17918E+01
rms(prec ) = 0.22846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2881
1.9304 0.6588 0.5593 0.5593 0.3243 0.2625 0.2625 0.1397 0.1397 0.0909
0.0909 0.0811 0.0618 0.0618 0.0604 0.0604 0.0550 0.0385 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3453.67323495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.33554521
PAW double counting = 4623.07718135 -4587.02323220
entropy T*S EENTRO = -0.20019113
eigenvalues EBANDS = -1066.13802966
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.62862112 eV
energy without entropy = -69.42842999 energy(sigma->0) = -69.56189074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2922486E+00 (-0.9235570E-01)
number of electron 99.0000080 magnetization
augmentation part 3.5276263 magnetization
Broyden mixing:
rms(total) = 0.15662E+01 rms(broyden)= 0.15658E+01
rms(prec ) = 0.19184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3077
1.7714 0.9778 0.9778 0.5495 0.3122 0.3122 0.2460 0.1455 0.1455 0.0908
0.0908 0.0798 0.0798 0.0635 0.0635 0.0584 0.0584 0.0566 0.0385 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.82577540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.35835359
PAW double counting = 4633.66608766 -4597.63137102
entropy T*S EENTRO = -0.57207404
eigenvalues EBANDS = -1064.32493353
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.33637248 eV
energy without entropy = -68.76429844 energy(sigma->0) = -69.14568113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2924410E+00 (-0.1191918E+00)
number of electron 99.0000078 magnetization
augmentation part 4.0603636 magnetization
Broyden mixing:
rms(total) = 0.19995E+01 rms(broyden)= 0.19989E+01
rms(prec ) = 0.25881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
1.6501 1.6501 0.9043 0.4406 0.3216 0.3216 0.2905 0.1473 0.1473 0.0893
0.0893 0.0936 0.0778 0.0778 0.0622 0.0622 0.0582 0.0582 0.0523 0.0385
0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3453.88727087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.25366494
PAW double counting = 4637.39159134 -4601.33836072
entropy T*S EENTRO = 0.01954052
eigenvalues EBANDS = -1066.06131899
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.62881352 eV
energy without entropy = -69.64835404 energy(sigma->0) = -69.63532703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.7508898E+00 (-0.7619278E-01)
number of electron 99.0000079 magnetization
augmentation part 3.6896305 magnetization
Broyden mixing:
rms(total) = 0.14667E+01 rms(broyden)= 0.14663E+01
rms(prec ) = 0.18277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3459
1.9780 1.9780 0.8136 0.5227 0.3527 0.3527 0.2610 0.2610 0.1475 0.1475
0.0909 0.0909 0.0913 0.0913 0.0619 0.0619 0.0634 0.0573 0.0573 0.0551
0.0385 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.63777886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.29325363
PAW double counting = 4645.53443646 -4609.49104561
entropy T*S EENTRO = -0.54520383
eigenvalues EBANDS = -1064.02492577
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.87792371 eV
energy without entropy = -68.33271988 energy(sigma->0) = -68.69618910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1326283E+00 (-0.5937917E-01)
number of electron 99.0000069 magnetization
augmentation part 3.9193681 magnetization
Broyden mixing:
rms(total) = 0.15310E+01 rms(broyden)= 0.15305E+01
rms(prec ) = 0.19384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3391
2.0009 2.0009 0.7755 0.5436 0.3711 0.3711 0.2779 0.2779 0.1484 0.1484
0.1116 0.0910 0.0910 0.0798 0.0798 0.0621 0.0621 0.0626 0.0580 0.0580
0.0538 0.0385 0.0357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.65632307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.23152980
PAW double counting = 4658.98926760 -4622.92878386
entropy T*S EENTRO = -0.38010183
eigenvalues EBANDS = -1064.25948090
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -69.01055200 eV
energy without entropy = -68.63045017 energy(sigma->0) = -68.88385139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1463119E+00 (-0.2268467E-01)
number of electron 99.0000065 magnetization
augmentation part 3.9026899 magnetization
Broyden mixing:
rms(total) = 0.13714E+01 rms(broyden)= 0.13712E+01
rms(prec ) = 0.17363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3262
1.9792 1.9792 0.7488 0.5493 0.3771 0.3771 0.2866 0.2866 0.1483 0.1483
0.1216 0.0910 0.0910 0.0740 0.0714 0.0714 0.0357 0.0385 0.0613 0.0613
0.0648 0.0549 0.0549 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.46725022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.22607330
PAW double counting = 4662.77491506 -4626.70710467
entropy T*S EENTRO = -0.45482497
eigenvalues EBANDS = -1064.22938891
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.86424014 eV
energy without entropy = -68.40941517 energy(sigma->0) = -68.71263182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2076771E+00 (-0.1382136E-01)
number of electron 99.0000059 magnetization
augmentation part 3.5711735 magnetization
Broyden mixing:
rms(total) = 0.79021E+00 rms(broyden)= 0.78983E+00
rms(prec ) = 0.97292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3220
2.1176 1.8292 0.6024 0.6024 0.4087 0.4087 0.2856 0.2856 0.1816 0.1816
0.1450 0.1450 0.0907 0.0907 0.0885 0.0885 0.0357 0.0385 0.0620 0.0620
0.0694 0.0578 0.0578 0.0609 0.0545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3455.18739735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.25419480
PAW double counting = 4666.72187122 -4630.66111749
entropy T*S EENTRO = -0.76408229
eigenvalues EBANDS = -1063.01337221
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.65656306 eV
energy without entropy = -67.89248077 energy(sigma->0) = -68.40186896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1128544E-01 (-0.1447562E-01)
number of electron 99.0000065 magnetization
augmentation part 3.6400559 magnetization
Broyden mixing:
rms(total) = 0.71234E+00 rms(broyden)= 0.71216E+00
rms(prec ) = 0.91499E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3175
2.0040 2.0040 0.5659 0.5659 0.4401 0.4401 0.3029 0.3029 0.2068 0.2068
0.1468 0.1468 0.0907 0.0907 0.0900 0.0900 0.0357 0.0385 0.0735 0.0620
0.0620 0.0653 0.0575 0.0575 0.0542 0.0542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3455.10676247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.21698972
PAW double counting = 4668.90227572 -4632.83375916
entropy T*S EENTRO = -0.77251736
eigenvalues EBANDS = -1063.06741521
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.66784850 eV
energy without entropy = -67.89533114 energy(sigma->0) = -68.41034272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1495517E-01 (-0.2359129E-01)
number of electron 99.0000062 magnetization
augmentation part 3.5146233 magnetization
Broyden mixing:
rms(total) = 0.41599E+00 rms(broyden)= 0.41563E+00
rms(prec ) = 0.51306E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3396
2.0552 2.0552 0.7057 0.7057 0.6853 0.4180 0.3409 0.3409 0.2592 0.2592
0.1467 0.1467 0.1314 0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619
0.0619 0.0679 0.0679 0.0576 0.0576 0.0549 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3455.01060483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.17618360
PAW double counting = 4667.84139954 -4631.77876183
entropy T*S EENTRO = -0.89145907
eigenvalues EBANDS = -1062.98299101
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.65289333 eV
energy without entropy = -67.76143426 energy(sigma->0) = -68.35574031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.8429126E-02 (-0.5217620E-02)
number of electron 99.0000061 magnetization
augmentation part 3.4846405 magnetization
Broyden mixing:
rms(total) = 0.27778E+00 rms(broyden)= 0.27758E+00
rms(prec ) = 0.35071E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3596
2.0742 2.0742 0.9636 0.9636 0.6774 0.4643 0.3469 0.3469 0.2929 0.2929
0.2228 0.1468 0.1468 0.1398 0.0907 0.0907 0.0875 0.0875 0.0357 0.0385
0.0619 0.0619 0.0672 0.0672 0.0575 0.0575 0.0551 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.40038576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.10914560
PAW double counting = 4668.76923871 -4632.69679244
entropy T*S EENTRO = -0.94469430
eigenvalues EBANDS = -1063.49117453
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.66132246 eV
energy without entropy = -67.71662816 energy(sigma->0) = -68.34642436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1476587E-01 (-0.6507745E-02)
number of electron 99.0000062 magnetization
augmentation part 3.4757570 magnetization
Broyden mixing:
rms(total) = 0.33184E+00 rms(broyden)= 0.33169E+00
rms(prec ) = 0.41410E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3728
2.1461 2.1461 1.0006 1.0006 0.7322 0.6031 0.3438 0.3438 0.3413 0.3413
0.2325 0.2325 0.1465 0.1465 0.1366 0.0907 0.0907 0.0876 0.0876 0.0357
0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.49675185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.05937158
PAW double counting = 4671.45244106 -4635.36791094
entropy T*S EENTRO = -0.89266311
eigenvalues EBANDS = -1063.42391533
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.67608832 eV
energy without entropy = -67.78342521 energy(sigma->0) = -68.37853395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3303689E-01 (-0.6598130E-02)
number of electron 99.0000067 magnetization
augmentation part 3.5783619 magnetization
Broyden mixing:
rms(total) = 0.54968E+00 rms(broyden)= 0.54952E+00
rms(prec ) = 0.71342E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4034
2.4495 2.4495 1.0131 1.0131 1.0151 0.5138 0.4531 0.4531 0.3385 0.3385
0.2513 0.2513 0.2146 0.1465 0.1465 0.1372 0.0907 0.0907 0.0876 0.0876
0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.23580909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.02241393
PAW double counting = 4672.14439590 -4636.05249363
entropy T*S EENTRO = -0.79162794
eigenvalues EBANDS = -1063.78934465
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.70912522 eV
energy without entropy = -67.91749727 energy(sigma->0) = -68.44524924
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1401131E-01 (-0.1240591E-01)
number of electron 99.0000064 magnetization
augmentation part 3.3194000 magnetization
Broyden mixing:
rms(total) = 0.25925E+00 rms(broyden)= 0.25852E+00
rms(prec ) = 0.32753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4164
2.6466 2.6466 0.9452 0.9452 0.9386 0.6336 0.6336 0.3862 0.3862 0.3417
0.3417 0.2509 0.2509 0.2127 0.1465 0.1465 0.1372 0.0907 0.0907 0.0876
0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550
0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.55312904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.01269386
PAW double counting = 4672.03179413 -4635.94393310
entropy T*S EENTRO = -0.98881605
eigenvalues EBANDS = -1063.24706397
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.69511391 eV
energy without entropy = -67.70629786 energy(sigma->0) = -68.36550856
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2554084E-01 (-0.1214998E-01)
number of electron 99.0000059 magnetization
augmentation part 3.2566062 magnetization
Broyden mixing:
rms(total) = 0.49229E+00 rms(broyden)= 0.49204E+00
rms(prec ) = 0.60808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4217
2.6551 2.6551 0.9659 0.9659 0.9374 0.9374 0.4576 0.4576 0.3410 0.3410
0.3623 0.3623 0.2511 0.2511 0.2059 0.1465 0.1465 0.1373 0.0907 0.0907
0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575
0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.49902558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.98301266
PAW double counting = 4671.45779695 -4635.36810330
entropy T*S EENTRO = -1.00940825
eigenvalues EBANDS = -1063.27826749
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.72065474 eV
energy without entropy = -67.71124650 energy(sigma->0) = -68.38418533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1072141E-01 (-0.1140865E-01)
number of electron 99.0000066 magnetization
augmentation part 3.4032824 magnetization
Broyden mixing:
rms(total) = 0.16297E+00 rms(broyden)= 0.16218E+00
rms(prec ) = 0.20088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4520
3.1765 2.5090 1.4952 0.9432 0.9432 0.9527 0.5381 0.5381 0.4104 0.4104
0.3414 0.3414 0.2777 0.2407 0.2407 0.2100 0.1465 0.1465 0.1373 0.0907
0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575
0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.34349138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.96878558
PAW double counting = 4671.22501227 -4635.13034901
entropy T*S EENTRO = -0.92870335
eigenvalues EBANDS = -1063.49452771
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.70993334 eV
energy without entropy = -67.78122998 energy(sigma->0) = -68.40036555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2033898E-01 (-0.1406619E-02)
number of electron 99.0000070 magnetization
augmentation part 3.4079056 magnetization
Broyden mixing:
rms(total) = 0.40923E+00 rms(broyden)= 0.40907E+00
rms(prec ) = 0.49426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4781
3.6670 2.4790 1.7610 1.1155 0.9555 0.9555 0.5777 0.4960 0.4960 0.3459
0.3459 0.3258 0.3258 0.3279 0.2617 0.2617 0.2088 0.1465 0.1465 0.1373
0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673
0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.22824046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95253396
PAW double counting = 4670.82727057 -4634.73016878
entropy T*S EENTRO = -0.92277409
eigenvalues EBANDS = -1063.62223379
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73027232 eV
energy without entropy = -67.80749823 energy(sigma->0) = -68.42268096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1297254E-01 (-0.1436134E-02)
number of electron 99.0000066 magnetization
augmentation part 3.3629016 magnetization
Broyden mixing:
rms(total) = 0.10794E+00 rms(broyden)= 0.10766E+00
rms(prec ) = 0.13135E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4917
4.1571 2.4222 1.5887 1.1272 0.9684 0.9684 0.6671 0.6671 0.4395 0.4395
0.3415 0.3415 0.3832 0.3432 0.2908 0.2546 0.2546 0.2094 0.1465 0.1465
0.1373 0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673
0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.40789482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.96297183
PAW double counting = 4670.60229273 -4634.50788149
entropy T*S EENTRO = -0.95140871
eigenvalues EBANDS = -1063.40871959
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.71729978 eV
energy without entropy = -67.76589108 energy(sigma->0) = -68.40016355
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.7666304E-02 (-0.1285627E-02)
number of electron 99.0000064 magnetization
augmentation part 3.3679277 magnetization
Broyden mixing:
rms(total) = 0.80838E-01 rms(broyden)= 0.80533E-01
rms(prec ) = 0.97554E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4967
4.2344 2.3816 1.7699 1.0313 1.0313 0.8213 0.7713 0.7713 0.4631 0.4631
0.4445 0.3420 0.3420 0.3238 0.3238 0.2968 0.2567 0.2567 0.2091 0.1465
0.1465 0.1373 0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619
0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.41183683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95663284
PAW double counting = 4670.57439573 -4634.47936033
entropy T*S EENTRO = -0.94910053
eigenvalues EBANDS = -1063.40903724
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.72496609 eV
energy without entropy = -67.77586556 energy(sigma->0) = -68.40859925
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3746506E-02 (-0.1336330E-03)
number of electron 99.0000063 magnetization
augmentation part 3.3433226 magnetization
Broyden mixing:
rms(total) = 0.14798E+00 rms(broyden)= 0.14794E+00
rms(prec ) = 0.17985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5242
4.4785 2.3770 2.0779 1.1411 1.1411 0.8899 0.8717 0.8717 0.5488 0.4614
0.4614 0.3421 0.3421 0.3674 0.3674 0.2933 0.2933 0.2562 0.2562 0.2091
0.1465 0.1465 0.1373 0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619
0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.41147996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95581157
PAW double counting = 4670.72716636 -4634.63192824
entropy T*S EENTRO = -0.96153994
eigenvalues EBANDS = -1063.40008264
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.72871259 eV
energy without entropy = -67.76717266 energy(sigma->0) = -68.40819928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1230867E-02 (-0.3433180E-02)
number of electron 99.0000066 magnetization
augmentation part 3.3779576 magnetization
Broyden mixing:
rms(total) = 0.13609E+00 rms(broyden)= 0.13590E+00
rms(prec ) = 0.16706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5376
4.7757 2.3930 2.1546 1.2390 1.2390 0.9416 0.9087 0.9087 0.5685 0.4807
0.4807 0.3422 0.3422 0.3668 0.3668 0.3377 0.2784 0.2547 0.2547 0.2402
0.2093 0.1465 0.1465 0.1373 0.0907 0.0907 0.0876 0.0876 0.0357 0.0385
0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.32648641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95047454
PAW double counting = 4670.35061908 -4634.25446705
entropy T*S EENTRO = -0.95253058
eigenvalues EBANDS = -1063.49089331
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.72994346 eV
energy without entropy = -67.77741288 energy(sigma->0) = -68.41243327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9641910E-04 (-0.5085359E-03)
number of electron 99.0000065 magnetization
augmentation part 3.3701770 magnetization
Broyden mixing:
rms(total) = 0.28532E-01 rms(broyden)= 0.28438E-01
rms(prec ) = 0.34820E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
5.0776 2.5619 2.0971 1.4026 0.9856 0.9856 0.8653 0.8653 0.6396 0.5748
0.4761 0.4761 0.3422 0.3422 0.3697 0.3697 0.2965 0.2965 0.2546 0.2546
0.2377 0.2092 0.1465 0.1465 0.1373 0.0907 0.0907 0.0876 0.0876 0.0357
0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.34150846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95065012
PAW double counting = 4670.28262309 -4634.18711795
entropy T*S EENTRO = -0.94949111
eigenvalues EBANDS = -1063.47853583
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73003988 eV
energy without entropy = -67.78054877 energy(sigma->0) = -68.41354284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1488733E-02 (-0.3545172E-03)
number of electron 99.0000063 magnetization
augmentation part 3.3607111 magnetization
Broyden mixing:
rms(total) = 0.70809E-01 rms(broyden)= 0.70739E-01
rms(prec ) = 0.85459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5646
5.4601 2.5540 2.1520 1.5023 1.0488 1.0488 0.9156 0.9156 0.6289 0.6289
0.5079 0.5079 0.3897 0.3897 0.3421 0.3421 0.3402 0.3402 0.2548 0.2548
0.2514 0.2514 0.2092 0.1465 0.1465 0.1373 0.0907 0.0907 0.0876 0.0876
0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.36293134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.95098017
PAW double counting = 4670.16495617 -4634.07005526
entropy T*S EENTRO = -0.95486321
eigenvalues EBANDS = -1063.45295541
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73152861 eV
energy without entropy = -67.77666540 energy(sigma->0) = -68.41324088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.7255627E-04 (-0.2061461E-03)
number of electron 99.0000064 magnetization
augmentation part 3.3696003 magnetization
Broyden mixing:
rms(total) = 0.10424E-01 rms(broyden)= 0.10246E-01
rms(prec ) = 0.13131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5909
5.8605 2.8163 2.2365 1.5764 1.1783 1.1783 0.8849 0.8849 0.8419 0.5806
0.4726 0.4726 0.4746 0.4746 0.3421 0.3421 0.3664 0.3664 0.2979 0.2546
0.2546 0.2557 0.2557 0.2092 0.1465 0.1465 0.1373 0.0907 0.0907 0.0876
0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575 0.0550
0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.31949811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94696202
PAW double counting = 4670.12049777 -4634.02507121
entropy T*S EENTRO = -0.95029044
eigenvalues EBANDS = -1063.49754146
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73160117 eV
energy without entropy = -67.78131073 energy(sigma->0) = -68.41483769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.8256055E-03 (-0.1606609E-04)
number of electron 99.0000065 magnetization
augmentation part 3.3774564 magnetization
Broyden mixing:
rms(total) = 0.29152E-01 rms(broyden)= 0.29134E-01
rms(prec ) = 0.36382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6131
6.1734 3.0986 2.3270 1.5852 1.1992 1.1292 1.1292 0.9264 0.9264 0.5582
0.4992 0.4992 0.5070 0.5070 0.3421 0.3421 0.3889 0.3725 0.3725 0.2547
0.2547 0.2828 0.2765 0.2429 0.2092 0.1465 0.1465 0.1373 0.0907 0.0907
0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575 0.0575
0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.29287830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94574749
PAW double counting = 4670.04464818 -4633.94924597
entropy T*S EENTRO = -0.94597348
eigenvalues EBANDS = -1063.52806495
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73242678 eV
energy without entropy = -67.78645329 energy(sigma->0) = -68.41710228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3590021E-03 (-0.1920432E-04)
number of electron 99.0000065 magnetization
augmentation part 3.3682623 magnetization
Broyden mixing:
rms(total) = 0.28828E-01 rms(broyden)= 0.28818E-01
rms(prec ) = 0.35265E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6276
6.3160 3.2767 2.3707 1.4653 1.4653 1.1746 1.1746 0.9291 0.9291 0.6744
0.6744 0.4722 0.4722 0.4850 0.4850 0.3421 0.3421 0.3693 0.3693 0.3140
0.3140 0.2547 0.2547 0.2530 0.2530 0.2092 0.1465 0.1465 0.1373 0.0907
0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673 0.0575
0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.29148315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94540041
PAW double counting = 4670.10794507 -4634.01284736
entropy T*S EENTRO = -0.95244821
eigenvalues EBANDS = -1063.52269280
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73278578 eV
energy without entropy = -67.78033757 energy(sigma->0) = -68.41530304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2023246E-03 (-0.9262468E-05)
number of electron 99.0000064 magnetization
augmentation part 3.3685305 magnetization
Broyden mixing:
rms(total) = 0.15949E-01 rms(broyden)= 0.15941E-01
rms(prec ) = 0.19765E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6302
6.4024 3.2632 2.3856 1.7096 1.3001 1.1849 1.1849 0.9257 0.9257 0.7433
0.7433 0.5166 0.5166 0.4641 0.4641 0.3421 0.3421 0.3630 0.3630 0.3610
0.3610 0.2546 0.2546 0.2869 0.2694 0.2444 0.2092 0.1465 0.1465 0.1373
0.0907 0.0907 0.0876 0.0876 0.0357 0.0385 0.0619 0.0619 0.0673 0.0673
0.0575 0.0575 0.0550 0.0578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.27168800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94456133
PAW double counting = 4670.10220678 -4634.00708830
entropy T*S EENTRO = -0.95324492
eigenvalues EBANDS = -1063.54107526
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73298810 eV
energy without entropy = -67.77974319 energy(sigma->0) = -68.41523980
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1330295E-03 (-0.3968742E-04)
number of electron 99.0000064 magnetization
augmentation part 3.3646274 magnetization
Broyden mixing:
rms(total) = 0.19990E-01 rms(broyden)= 0.19968E-01
rms(prec ) = 0.24581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6490
6.5647 3.2572 2.6222 1.9175 1.0948 1.0181 1.0181 0.8592 0.8592 0.6034
0.6034 0.5596 0.4291 0.4291 0.3494 0.3494 0.3884 0.3779 0.3243 0.3243
0.2993 0.2993 0.1908 0.1820 0.1422 0.0952 0.0952 0.0165 0.0941 0.0295
0.0316 0.0381 0.0381 0.0831 0.0729 0.0573 0.0573 0.0660 0.0597 0.0628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.26853747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94410441
PAW double counting = 4670.10369815 -4634.00858777
entropy T*S EENTRO = -0.95430411
eigenvalues EBANDS = -1063.54283461
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73312113 eV
energy without entropy = -67.77881703 energy(sigma->0) = -68.41501976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.9125112E-04 (-0.1202919E-04)
number of electron 99.0000064 magnetization
augmentation part 3.3677989 magnetization
Broyden mixing:
rms(total) = 0.58837E-02 rms(broyden)= 0.58603E-02
rms(prec ) = 0.73176E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6586
6.6790 3.4939 2.6122 1.9325 1.1128 1.0494 1.0494 0.8262 0.8262 0.6821
0.6821 0.5621 0.5621 0.3555 0.3555 0.4441 0.4441 0.3717 0.3717 0.3245
0.3245 0.2765 0.2765 0.1801 0.1801 0.1437 0.0936 0.0936 0.0169 0.0288
0.0288 0.0314 0.0890 0.0797 0.0486 0.0727 0.0559 0.0559 0.0664 0.0608
0.0608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.25747375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94325671
PAW double counting = 4670.11731737 -4634.02209404
entropy T*S EENTRO = -0.95223701
eigenvalues EBANDS = -1063.55532193
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73321238 eV
energy without entropy = -67.78097537 energy(sigma->0) = -68.41580005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7311353E-04 (-0.2333095E-05)
number of electron 99.0000064 magnetization
augmentation part 3.3703156 magnetization
Broyden mixing:
rms(total) = 0.69084E-02 rms(broyden)= 0.69022E-02
rms(prec ) = 0.83639E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
6.9190 3.8792 2.6158 2.1350 1.0721 1.0721 0.9269 0.9269 0.9648 0.8494
0.8494 0.5863 0.5863 0.3958 0.3958 0.4293 0.4293 0.4218 0.3785 0.3251
0.3251 0.3314 0.2857 0.2857 0.1797 0.1797 0.1453 0.0169 0.0290 0.0290
0.0928 0.0928 0.0288 0.0423 0.0891 0.0588 0.0588 0.0611 0.0611 0.0665
0.0736 0.0790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.25124823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94304124
PAW double counting = 4670.10090484 -4634.00568605
entropy T*S EENTRO = -0.95082688
eigenvalues EBANDS = -1063.56281067
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73328550 eV
energy without entropy = -67.78245861 energy(sigma->0) = -68.41634320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.3808148E-04 (-0.2229039E-05)
number of electron 99.0000064 magnetization
augmentation part 3.3686754 magnetization
Broyden mixing:
rms(total) = 0.26625E-02 rms(broyden)= 0.26509E-02
rms(prec ) = 0.32814E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6917
6.9517 4.0815 2.6758 2.1557 1.0537 1.0537 1.0392 1.0392 1.0148 0.8193
0.8193 0.5880 0.5880 0.4053 0.4053 0.5045 0.4343 0.4176 0.4176 0.3726
0.3172 0.3172 0.3234 0.2886 0.2886 0.1788 0.1788 0.1430 0.0915 0.0915
0.0171 0.0300 0.0300 0.0268 0.0400 0.0899 0.0801 0.0592 0.0592 0.0600
0.0600 0.0703 0.0662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.25135386
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94314284
PAW double counting = 4670.10249693 -4634.00734437
entropy T*S EENTRO = -0.95123190
eigenvalues EBANDS = -1063.56237348
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73332358 eV
energy without entropy = -67.78209168 energy(sigma->0) = -68.41624628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2116662E-04 (-0.5437955E-06)
number of electron 99.0000064 magnetization
augmentation part 3.3676975 magnetization
Broyden mixing:
rms(total) = 0.38706E-02 rms(broyden)= 0.38687E-02
rms(prec ) = 0.47708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7092
7.2435 4.2299 2.6718 2.2228 1.4454 1.1419 1.1419 0.9184 0.9184 0.8338
0.8338 0.5816 0.5816 0.5911 0.5911 0.4019 0.4019 0.4400 0.4097 0.3564
0.3564 0.3475 0.2899 0.2899 0.3139 0.2720 0.1950 0.1583 0.1430 0.0917
0.0917 0.0172 0.0232 0.0262 0.0406 0.0406 0.0843 0.0843 0.0601 0.0601
0.0729 0.0660 0.0638 0.0576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.25020093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94311078
PAW double counting = 4670.10687463 -4634.01175572
entropy T*S EENTRO = -0.95182724
eigenvalues EBANDS = -1063.56288653
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73334474 eV
energy without entropy = -67.78151750 energy(sigma->0) = -68.41606900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1692524E-04 (-0.3586538E-06)
number of electron 99.0000064 magnetization
augmentation part 3.3692356 magnetization
Broyden mixing:
rms(total) = 0.26220E-02 rms(broyden)= 0.26202E-02
rms(prec ) = 0.32498E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7203
7.3359 4.3834 2.6392 2.1278 1.1352 1.0301 1.0301 0.8706 0.8706 0.7536
0.7536 0.5929 0.5929 0.5607 0.4754 0.4166 0.4166 0.3603 0.3249 0.3180
0.3029 0.2011 0.2011 0.1991 0.1372 0.0166 0.0166 0.0154 0.0247 0.0958
0.0355 0.0448 0.0789 0.0789 0.0665 0.0665 0.0611 0.0611 0.0599 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -341.81919024
-Hartree energ DENC = -3454.24474622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.94294405
PAW double counting = 4670.08661053 -4633.99147280
entropy T*S EENTRO = -0.95097336
eigenvalues EBANDS = -1063.56906413
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.73336167 eV
energy without entropy = -67.78238831 energy(sigma->0) = -68.41637055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------