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 19:57:51
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 0.766 0.806 0.512- 24 1.57
2 0.486 0.926 0.713-
3 0.372 0.015 0.531-
4 0.293 0.046 0.687- 36 1.12
5 0.037 0.511 0.603- 15 1.25
6 0.988 0.767 0.008-
7 0.087 0.262 0.944- 12 1.01 27 1.12
8 0.459 0.067 0.782- 20 1.02
9 0.329 0.890 0.739- 14 0.90
10 0.262 0.076 0.092- 35 1.25 37 1.79
11 0.023 0.655 0.066-
12 0.135 0.269 0.961- 7 1.01
13 0.486 0.984 0.040- 31 0.72
14 0.305 0.937 0.719- 9 0.90
15 0.089 0.491 0.560- 5 1.25
16 0.666 0.411 0.544-
17 0.799 0.542 0.002-
18 0.618 0.266 0.300-
19 0.459 0.880 0.520-
20 0.418 0.104 0.766- 8 1.02
21 0.613 0.789 0.006-
22 0.357 0.554 0.719-
23 0.047 0.231 0.011-
24 0.790 0.875 0.584- 1 1.57
25 0.235 0.793 0.555-
26 0.730 0.224 0.667-
27 0.053 0.203 0.954- 7 1.12
28 0.930 0.702 0.105-
29 0.891 0.369 0.324-
30 0.234 0.619 0.324-
31 0.457 0.957 0.033- 13 0.72
32 0.184 0.872 0.715-
33 0.460 0.385 0.021-
34 0.833 0.096 0.844-
35 0.209 0.105 0.056- 10 1.25
36 0.334 0.092 0.707- 4 1.12
37 0.287 0.189 0.106- 10 1.79
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)
0.765949710 0.805565230 0.512457230
0.486116900 0.925970710 0.712694100
0.372272540 0.015122180 0.530638190
0.292669050 0.045519080 0.686508490
0.036838250 0.511423730 0.602538280
0.987901010 0.766908070 0.008382470
0.086716490 0.261518990 0.943888780
0.458544090 0.066780740 0.782354030
0.329484490 0.890374080 0.738727450
0.261564270 0.076399440 0.091697840
0.022916970 0.654680440 0.066444250
0.135254120 0.269050440 0.961423050
0.485955920 0.984477560 0.039739640
0.305111850 0.936681300 0.718761520
0.088574440 0.491164450 0.560209130
0.666389910 0.410704510 0.543879680
0.798678870 0.542427880 0.001785800
0.617616940 0.265727620 0.300171360
0.459087850 0.879903040 0.519595270
0.417757310 0.104038490 0.766448320
0.613304140 0.789404080 0.005991700
0.357361050 0.554259860 0.719350900
0.046888360 0.230781470 0.011268230
0.790071950 0.875496640 0.583805250
0.234607000 0.793099540 0.554906050
0.730196560 0.223869630 0.666897910
0.052604880 0.203008640 0.954137720
0.930123860 0.701580720 0.105241320
0.890788120 0.369144350 0.324267670
0.233689400 0.619455060 0.324021890
0.457077450 0.957126280 0.032955780
0.184479210 0.872026010 0.715212070
0.460146000 0.384573790 0.020676400
0.832896670 0.096068690 0.844319650
0.208901850 0.104650710 0.056172480
0.333719970 0.091949650 0.706669470
0.287481240 0.189476760 0.106480220
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)
0.76594971 0.80556523 0.51245723
0.48611690 0.92597071 0.71269410
0.37227254 0.01512218 0.53063819
0.29266905 0.04551908 0.68650849
0.03683825 0.51142373 0.60253828
0.98790101 0.76690807 0.00838247
0.08671649 0.26151899 0.94388878
0.45854409 0.06678074 0.78235403
0.32948449 0.89037408 0.73872745
0.26156427 0.07639944 0.09169784
0.02291697 0.65468044 0.06644425
0.13525412 0.26905044 0.96142305
0.48595592 0.98447756 0.03973964
0.30511185 0.93668130 0.71876152
0.08857444 0.49116445 0.56020913
0.66638991 0.41070451 0.54387968
0.79867887 0.54242788 0.00178580
0.61761694 0.26572762 0.30017136
0.45908785 0.87990304 0.51959527
0.41775731 0.10403849 0.76644832
0.61330414 0.78940408 0.00599170
0.35736105 0.55425986 0.71935090
0.04688836 0.23078147 0.01126823
0.79007195 0.87549664 0.58380525
0.23460700 0.79309954 0.55490605
0.73019656 0.22386963 0.66689791
0.05260488 0.20300864 0.95413772
0.93012386 0.70158072 0.10524132
0.89078812 0.36914435 0.32426767
0.23368940 0.61945506 0.32402189
0.45707745 0.95712628 0.03295578
0.18447921 0.87202601 0.71521207
0.46014600 0.38457379 0.02067640
0.83289667 0.09606869 0.84431965
0.20890185 0.10465071 0.05617248
0.33371997 0.09194965 0.70666947
0.28748124 0.18947676 0.10648022
position of ions in cartesian coordinates (Angst):
15.31899420 12.08347845 7.68685845
9.72233800 13.88956065 10.69041150
7.44545080 0.22683270 7.95957285
5.85338100 0.68278620 10.29762735
0.73676500 7.67135595 9.03807420
19.75802020 11.50362105 0.12573705
1.73432980 3.92278485 14.15833170
9.17088180 1.00171110 11.73531045
6.58968980 13.35561120 11.08091175
5.23128540 1.14599160 1.37546760
0.45833940 9.82020660 0.99666375
2.70508240 4.03575660 14.42134575
9.71911840 14.76716340 0.59609460
6.10223700 14.05021950 10.78142280
1.77148880 7.36746675 8.40313695
13.32779820 6.16056765 8.15819520
15.97357740 8.13641820 0.02678700
12.35233880 3.98591430 4.50257040
9.18175700 13.19854560 7.79392905
8.35514620 1.56057735 11.49672480
12.26608280 11.84106120 0.08987550
7.14722100 8.31389790 10.79026350
0.93776720 3.46172205 0.16902345
15.80143900 13.13244960 8.75707875
4.69214000 11.89649310 8.32359075
14.60393120 3.35804445 10.00346865
1.05209760 3.04512960 14.31206580
18.60247720 10.52371080 1.57861980
17.81576240 5.53716525 4.86401505
4.67378800 9.29182590 4.86032835
9.14154900 14.35689420 0.49433670
3.68958420 13.08039015 10.72818105
9.20292000 5.76860685 0.31014600
16.65793340 1.44103035 12.66479475
4.17803700 1.56976065 0.84258720
6.67439940 1.37924475 10.60004205
5.74962480 2.84215140 1.59720330
--------------------------------------------------------------------------------------------------------
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 205344. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2542. 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 1140 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.7194779E+03 (-0.2488300E+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 = 1023.72844415
-Hartree energ DENC = -4665.54728876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.37818680
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.01332531
eigenvalues EBANDS = -430.46693406
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 719.47789582 eV
energy without entropy = 719.49122113 energy(sigma->0) = 719.48233759
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.5525558E+03 (-0.5336943E+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 = 1023.72844415
-Hartree energ DENC = -4665.54728876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.37818680
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.01484277
eigenvalues EBANDS = -983.02124031
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 166.92207211 eV
energy without entropy = 166.93691488 energy(sigma->0) = 166.92701970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2518976E+03 (-0.2394439E+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 = 1023.72844415
-Hartree energ DENC = -4665.54728876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.37818680
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.03206637
eigenvalues EBANDS = -1234.90161277
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -84.97552395 eV
energy without entropy = -84.94345758 energy(sigma->0) = -84.96483516
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.3416100E+02 (-0.3332799E+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 = 1023.72844415
-Hartree energ DENC = -4665.54728876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.37818680
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.06699038
eigenvalues EBANDS = -1269.16166643
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.13652086 eV
energy without entropy = -119.20351124 energy(sigma->0) = -119.15885099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.1619163E+01 (-0.1498935E+01)
number of electron 99.0000007 magnetization
augmentation part 4.6433776 magnetization
Broyden mixing:
rms(total) = 0.29623E+01 rms(broyden)= 0.29598E+01
rms(prec ) = 0.36151E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4665.54728876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.37818680
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.08893340
eigenvalues EBANDS = -1270.62490566
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -120.75568387 eV
energy without entropy = -120.66675047 energy(sigma->0) = -120.72603940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.6308395E+02 (-0.3120110E+02)
number of electron 98.9999955 magnetization
augmentation part 3.0981375 magnetization
Broyden mixing:
rms(total) = 0.58822E+01 rms(broyden)= 0.58778E+01
rms(prec ) = 0.72560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3098
0.3098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4766.21853436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.20042513
PAW double counting = 3955.90854603 -3920.54628038
entropy T*S EENTRO = -0.01689596
eigenvalues EBANDS = -1240.70786936
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -183.83963425 eV
energy without entropy = -183.82273829 energy(sigma->0) = -183.83400226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.8374982E+02 (-0.9068373E+01)
number of electron 98.9999997 magnetization
augmentation part 3.5562146 magnetization
Broyden mixing:
rms(total) = 0.34875E+01 rms(broyden)= 0.34831E+01
rms(prec ) = 0.44464E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2596
0.2596 0.2596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4765.29904093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.26676400
PAW double counting = 4053.38083554 -4017.85924905
entropy T*S EENTRO = 0.08009517
eigenvalues EBANDS = -1157.20019682
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.08981743 eV
energy without entropy = -100.16991260 energy(sigma->0) = -100.11651582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2451360E+01 (-0.3547820E+01)
number of electron 98.9999982 magnetization
augmentation part 3.7243544 magnetization
Broyden mixing:
rms(total) = 0.23745E+01 rms(broyden)= 0.23702E+01
rms(prec ) = 0.30193E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2617
0.3274 0.3274 0.1302
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4765.45605064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.38852424
PAW double counting = 4091.29964419 -4055.72580394
entropy T*S EENTRO = -0.33882919
eigenvalues EBANDS = -1154.34691677
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.63845746 eV
energy without entropy = -97.29962826 energy(sigma->0) = -97.52551439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2422481E+01 (-0.1524935E+01)
number of electron 99.0000015 magnetization
augmentation part 3.6511200 magnetization
Broyden mixing:
rms(total) = 0.18792E+01 rms(broyden)= 0.18761E+01
rms(prec ) = 0.23676E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3224
0.6497 0.2607 0.2607 0.1184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4779.60004794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48232320
PAW double counting = 4167.97399171 -4132.37721244
entropy T*S EENTRO = 0.08084815
eigenvalues EBANDS = -1138.31685342
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -95.21597609 eV
energy without entropy = -95.29682423 energy(sigma->0) = -95.24292547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5560287E+01 (-0.4692291E+01)
number of electron 98.9999988 magnetization
augmentation part 3.4197032 magnetization
Broyden mixing:
rms(total) = 0.28387E+01 rms(broyden)= 0.28346E+01
rms(prec ) = 0.36027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3048
0.7414 0.2628 0.2628 0.1284 0.1284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4782.07990329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.37077717
PAW double counting = 4268.84504445 -4233.08538182
entropy T*S EENTRO = -0.21224233
eigenvalues EBANDS = -1141.15553173
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.77626290 eV
energy without entropy = -100.56402057 energy(sigma->0) = -100.70551545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3149461E+01 (-0.6798590E+00)
number of electron 98.9999996 magnetization
augmentation part 3.8072372 magnetization
Broyden mixing:
rms(total) = 0.22224E+01 rms(broyden)= 0.22194E+01
rms(prec ) = 0.29202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2870
0.7953 0.2710 0.2710 0.1475 0.1475 0.0896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4782.78188615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.34393164
PAW double counting = 4326.94029992 -4291.12391886
entropy T*S EENTRO = -0.05193343
eigenvalues EBANDS = -1137.49426937
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.62680160 eV
energy without entropy = -97.57486817 energy(sigma->0) = -97.60949045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.9120669E+00 (-0.1062437E+01)
number of electron 98.9999995 magnetization
augmentation part 3.7385968 magnetization
Broyden mixing:
rms(total) = 0.21700E+01 rms(broyden)= 0.21686E+01
rms(prec ) = 0.28632E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2890
0.8794 0.3187 0.3187 0.1706 0.1706 0.1141 0.0506
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4785.34022381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48347186
PAW double counting = 4360.23106692 -4324.40222530
entropy T*S EENTRO = -0.08951331
eigenvalues EBANDS = -1134.13828567
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.71473466 eV
energy without entropy = -96.62522135 energy(sigma->0) = -96.68489689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2447240E+01 (-0.5778069E+00)
number of electron 98.9999991 magnetization
augmentation part 3.4194672 magnetization
Broyden mixing:
rms(total) = 0.14486E+01 rms(broyden)= 0.14467E+01
rms(prec ) = 0.17699E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2841
0.8453 0.3927 0.2906 0.2906 0.1408 0.1408 0.1218 0.0501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.01749083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.75721707
PAW double counting = 4411.52866041 -4375.67658867
entropy T*S EENTRO = -0.57438574
eigenvalues EBANDS = -1125.82588119
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.26749429 eV
energy without entropy = -93.69310855 energy(sigma->0) = -94.07603238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 140
total energy-change (2. order) :-0.5815130E-01 (-0.5631700E+00)
number of electron 99.0000004 magnetization
augmentation part 3.5687009 magnetization
Broyden mixing:
rms(total) = 0.13991E+01 rms(broyden)= 0.13972E+01
rms(prec ) = 0.17557E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2814
0.6868 0.4539 0.4014 0.4014 0.1659 0.1659 0.1236 0.0826 0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4789.89131160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.66849535
PAW double counting = 4433.56430169 -4397.62471510
entropy T*S EENTRO = -0.28409204
eigenvalues EBANDS = -1127.29929853
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.32564559 eV
energy without entropy = -94.04155354 energy(sigma->0) = -94.23094824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3370342E+00 (-0.6907435E+00)
number of electron 98.9999993 magnetization
augmentation part 3.8573166 magnetization
Broyden mixing:
rms(total) = 0.16687E+01 rms(broyden)= 0.16679E+01
rms(prec ) = 0.21361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3288
0.8932 0.8932 0.4064 0.3531 0.1957 0.1610 0.1610 0.0983 0.0752 0.0515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4785.68120606
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.40797621
PAW double counting = 4441.54339512 -4405.54273845
entropy T*S EENTRO = -0.17412845
eigenvalues EBANDS = -1131.75695277
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.66267974 eV
energy without entropy = -94.48855129 energy(sigma->0) = -94.60463693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.8433567E-03 (-0.1162425E+01)
number of electron 99.0000008 magnetization
augmentation part 3.8967865 magnetization
Broyden mixing:
rms(total) = 0.16475E+01 rms(broyden)= 0.16455E+01
rms(prec ) = 0.21071E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3597
1.1600 1.1600 0.4501 0.2685 0.2685 0.1539 0.1539 0.1277 0.0985 0.0520
0.0635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4785.07884178
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.33052885
PAW double counting = 4479.72275273 -4443.65581626
entropy T*S EENTRO = -0.14030539
eigenvalues EBANDS = -1132.38281590
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.66352310 eV
energy without entropy = -94.52321771 energy(sigma->0) = -94.61675463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2311851E-01 (-0.9737897E+00)
number of electron 98.9999990 magnetization
augmentation part 3.5993186 magnetization
Broyden mixing:
rms(total) = 0.16348E+01 rms(broyden)= 0.16332E+01
rms(prec ) = 0.21249E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3695
1.1730 1.1730 0.7482 0.2814 0.2814 0.1635 0.1536 0.1536 0.0943 0.0943
0.0519 0.0660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4789.25235058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48659386
PAW double counting = 4539.16303953 -4503.05667302
entropy T*S EENTRO = 0.07683860
eigenvalues EBANDS = -1128.59882763
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -94.64040459 eV
energy without entropy = -94.71724319 energy(sigma->0) = -94.66601746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.9713323E+00 (-0.4780239E+00)
number of electron 99.0000003 magnetization
augmentation part 3.3678633 magnetization
Broyden mixing:
rms(total) = 0.12971E+01 rms(broyden)= 0.12936E+01
rms(prec ) = 0.16316E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3752
1.2395 1.2395 0.8275 0.3060 0.2770 0.2770 0.1474 0.1474 0.1128 0.1128
0.0520 0.0749 0.0643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.52660687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.64572046
PAW double counting = 4582.55579896 -4546.38500801
entropy T*S EENTRO = -0.68719482
eigenvalues EBANDS = -1124.81275671
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.66907233 eV
energy without entropy = -92.98187751 energy(sigma->0) = -93.44000739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.1004081E+00 (-0.4497431E+00)
number of electron 99.0000003 magnetization
augmentation part 3.6715453 magnetization
Broyden mixing:
rms(total) = 0.11880E+01 rms(broyden)= 0.11858E+01
rms(prec ) = 0.15708E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3722
1.3047 1.3047 0.8769 0.3196 0.2934 0.2934 0.1501 0.1501 0.1400 0.0520
0.0944 0.0889 0.0771 0.0656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4787.77519622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49206452
PAW double counting = 4596.07627175 -4559.83587299
entropy T*S EENTRO = -0.56315072
eigenvalues EBANDS = -1128.70457142
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.76948042 eV
energy without entropy = -93.20632970 energy(sigma->0) = -93.58176351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.3269218E+00 (-0.2443072E+00)
number of electron 98.9999996 magnetization
augmentation part 3.8146602 magnetization
Broyden mixing:
rms(total) = 0.11951E+01 rms(broyden)= 0.11943E+01
rms(prec ) = 0.15719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3678
1.3043 1.3043 0.9371 0.3540 0.3064 0.3064 0.2056 0.1442 0.1442 0.1136
0.1136 0.0926 0.0520 0.0744 0.0647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4789.19265410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48545673
PAW double counting = 4610.21767544 -4574.00521038
entropy T*S EENTRO = -0.51595679
eigenvalues EBANDS = -1126.97284419
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.44255864 eV
energy without entropy = -92.92660185 energy(sigma->0) = -93.27057304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.5526933E-01 (-0.1574308E+00)
number of electron 98.9999999 magnetization
augmentation part 3.5187852 magnetization
Broyden mixing:
rms(total) = 0.10059E+01 rms(broyden)= 0.10046E+01
rms(prec ) = 0.12893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3859
1.9584 0.9444 0.9444 0.5208 0.3419 0.3419 0.2281 0.1505 0.1407 0.1407
0.1054 0.1054 0.0520 0.0741 0.0629 0.0629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.83938442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.55048314
PAW double counting = 4630.15063968 -4593.92671250
entropy T*S EENTRO = -0.52799242
eigenvalues EBANDS = -1124.33529744
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.38728931 eV
energy without entropy = -92.85929689 energy(sigma->0) = -93.21129184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4614718E+00 (-0.3129348E+00)
number of electron 99.0000008 magnetization
augmentation part 3.6150819 magnetization
Broyden mixing:
rms(total) = 0.14800E+01 rms(broyden)= 0.14788E+01
rms(prec ) = 0.19870E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3908
2.0094 1.3256 0.7004 0.7004 0.3242 0.3242 0.2226 0.2226 0.1400 0.1400
0.1037 0.1037 0.0815 0.0520 0.0659 0.0659 0.0620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.44594436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.52580980
PAW double counting = 4656.09688290 -4619.80333946
entropy T*S EENTRO = -0.36389111
eigenvalues EBANDS = -1125.39925359
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.84876116 eV
energy without entropy = -93.48487005 energy(sigma->0) = -93.72746413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.5021017E+00 (-0.5409683E-01)
number of electron 99.0000000 magnetization
augmentation part 3.6065577 magnetization
Broyden mixing:
rms(total) = 0.11254E+01 rms(broyden)= 0.11246E+01
rms(prec ) = 0.15019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3852
1.9777 1.5075 0.6784 0.6784 0.3151 0.3151 0.2642 0.2642 0.1420 0.1420
0.1036 0.1036 0.0962 0.0962 0.0747 0.0520 0.0643 0.0586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.13604033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.58186202
PAW double counting = 4662.80653437 -4626.51164913
entropy T*S EENTRO = -0.44605373
eigenvalues EBANDS = -1125.18228730
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.34665944 eV
energy without entropy = -92.90060571 energy(sigma->0) = -93.19797486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) : 0.1992872E+00 (-0.9872431E-01)
number of electron 98.9999993 magnetization
augmentation part 3.6631968 magnetization
Broyden mixing:
rms(total) = 0.71541E+00 rms(broyden)= 0.71418E+00
rms(prec ) = 0.91804E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3958
2.1631 1.6647 0.6591 0.6591 0.4903 0.2759 0.2759 0.2860 0.1470 0.1470
0.1369 0.1077 0.1077 0.0940 0.0734 0.0520 0.0646 0.0602 0.0557
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.73403891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.57262746
PAW double counting = 4665.68635418 -4629.40149696
entropy T*S EENTRO = -0.69784402
eigenvalues EBANDS = -1124.11394862
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.14737222 eV
energy without entropy = -92.44952820 energy(sigma->0) = -92.91475755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.4153952E-01 (-0.6719892E-01)
number of electron 98.9999993 magnetization
augmentation part 3.4603788 magnetization
Broyden mixing:
rms(total) = 0.67477E+00 rms(broyden)= 0.67255E+00
rms(prec ) = 0.86399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4039
2.0106 2.0106 0.6697 0.6697 0.6032 0.3379 0.2799 0.2799 0.1940 0.1440
0.1440 0.1280 0.1049 0.1049 0.0918 0.0745 0.0646 0.0520 0.0569 0.0569
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.23325762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.58370570
PAW double counting = 4674.98981790 -4638.70816712
entropy T*S EENTRO = -0.82276073
eigenvalues EBANDS = -1122.45614549
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10583270 eV
energy without entropy = -92.28307197 energy(sigma->0) = -92.83157912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6956322E-01 (-0.6996561E-01)
number of electron 99.0000003 magnetization
augmentation part 3.7762063 magnetization
Broyden mixing:
rms(total) = 0.71626E+00 rms(broyden)= 0.71391E+00
rms(prec ) = 0.89127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3973
2.0040 2.0040 0.7024 0.7024 0.7022 0.3348 0.2875 0.2875 0.2195 0.1440
0.1440 0.1339 0.1036 0.1036 0.0913 0.0741 0.0741 0.0520 0.0644 0.0571
0.0571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4790.51961409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46116729
PAW double counting = 4667.88742201 -4631.58973350
entropy T*S EENTRO = -0.64128513
eigenvalues EBANDS = -1125.31432714
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.17539591 eV
energy without entropy = -92.53411079 energy(sigma->0) = -92.96163421
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5466410E-01 (-0.6225429E-02)
number of electron 99.0000000 magnetization
augmentation part 3.7007105 magnetization
Broyden mixing:
rms(total) = 0.63310E+00 rms(broyden)= 0.63286E+00
rms(prec ) = 0.80006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3879
2.0287 2.0287 0.7590 0.7012 0.7012 0.3216 0.2906 0.2906 0.2191 0.1432
0.1432 0.1399 0.1042 0.1042 0.0894 0.0829 0.0829 0.0736 0.0647 0.0520
0.0568 0.0568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.59431469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.49323088
PAW double counting = 4671.00510047 -4634.71445161
entropy T*S EENTRO = -0.60561589
eigenvalues EBANDS = -1124.24565563
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.12073181 eV
energy without entropy = -92.51511592 energy(sigma->0) = -92.91885985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.3795471E-01 (-0.5594487E-02)
number of electron 98.9999999 magnetization
augmentation part 3.6905456 magnetization
Broyden mixing:
rms(total) = 0.48541E+00 rms(broyden)= 0.48533E+00
rms(prec ) = 0.60638E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3885
2.0919 2.0919 0.8120 0.7204 0.7204 0.2986 0.2986 0.3086 0.2010 0.2010
0.1435 0.1435 0.1242 0.1242 0.1050 0.1050 0.0904 0.0750 0.0647 0.0520
0.0569 0.0569 0.0504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.82896810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.50435313
PAW double counting = 4672.60454968 -4636.31560759
entropy T*S EENTRO = -0.64953542
eigenvalues EBANDS = -1123.93854345
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08277710 eV
energy without entropy = -92.43324168 energy(sigma->0) = -92.86626529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.8706098E-02 (-0.9131443E-02)
number of electron 98.9999998 magnetization
augmentation part 3.6764299 magnetization
Broyden mixing:
rms(total) = 0.33304E+00 rms(broyden)= 0.33278E+00
rms(prec ) = 0.41062E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4098
2.2423 2.2423 0.8528 0.8528 0.7887 0.3741 0.3301 0.3301 0.2606 0.2606
0.1433 0.1433 0.1536 0.1258 0.1037 0.1037 0.0920 0.0771 0.0771 0.0646
0.0520 0.0570 0.0570 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.77721060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.50117583
PAW double counting = 4673.40410257 -4637.11398123
entropy T*S EENTRO = -0.70731402
eigenvalues EBANDS = -1123.92181820
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07407100 eV
energy without entropy = -92.36675698 energy(sigma->0) = -92.83829966
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.2602087E-01 (-0.7865398E-02)
number of electron 98.9999999 magnetization
augmentation part 3.6258920 magnetization
Broyden mixing:
rms(total) = 0.39141E+00 rms(broyden)= 0.39127E+00
rms(prec ) = 0.50400E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4115
2.3716 2.3716 0.8804 0.8804 0.8073 0.3782 0.3326 0.3326 0.2754 0.2754
0.1599 0.1432 0.1432 0.1230 0.1028 0.1028 0.0907 0.0798 0.0798 0.0753
0.0647 0.0520 0.0570 0.0570 0.0497
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.07975736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48090921
PAW double counting = 4673.35930668 -4637.06822906
entropy T*S EENTRO = -0.68103827
eigenvalues EBANDS = -1123.65225773
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10009187 eV
energy without entropy = -92.41905360 energy(sigma->0) = -92.87307912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2329488E-01 (-0.5349530E-02)
number of electron 98.9999997 magnetization
augmentation part 3.6136883 magnetization
Broyden mixing:
rms(total) = 0.18003E+00 rms(broyden)= 0.17958E+00
rms(prec ) = 0.22346E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4507
2.9496 2.3659 1.0104 1.0104 0.7147 0.7147 0.4087 0.2884 0.2884 0.3093
0.2841 0.1433 0.1433 0.1550 0.1225 0.1029 0.1029 0.0946 0.0832 0.0765
0.0697 0.0646 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.20170965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47649877
PAW double counting = 4674.20464748 -4637.91443683
entropy T*S EENTRO = -0.74835271
eigenvalues EBANDS = -1123.43441870
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.07679699 eV
energy without entropy = -92.32844428 energy(sigma->0) = -92.82734609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3792402E-01 (-0.6852924E-02)
number of electron 98.9999996 magnetization
augmentation part 3.5604515 magnetization
Broyden mixing:
rms(total) = 0.34433E+00 rms(broyden)= 0.34404E+00
rms(prec ) = 0.44214E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4341
2.7968 2.2977 1.0329 1.0329 0.7166 0.7166 0.3482 0.3204 0.3204 0.2890
0.2890 0.1937 0.1434 0.1434 0.1447 0.1269 0.1031 0.1031 0.0947 0.0841
0.0767 0.0646 0.0674 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.01832118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47311030
PAW double counting = 4678.48289281 -4642.19146280
entropy T*S EENTRO = -0.71455492
eigenvalues EBANDS = -1122.68735986
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.11472101 eV
energy without entropy = -92.40016609 energy(sigma->0) = -92.87653604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1852777E-01 (-0.2333519E-02)
number of electron 98.9999993 magnetization
augmentation part 3.4801200 magnetization
Broyden mixing:
rms(total) = 0.25376E+00 rms(broyden)= 0.25287E+00
rms(prec ) = 0.29743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4223
2.8056 2.3058 1.0326 1.0326 0.7158 0.7158 0.4351 0.2927 0.2927 0.2899
0.2899 0.1949 0.1433 0.1433 0.1479 0.0517 0.1263 0.1031 0.1031 0.0946
0.0837 0.0768 0.0646 0.0675 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.22347016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48691251
PAW double counting = 4679.56938238 -4643.27955798
entropy T*S EENTRO = -0.79832413
eigenvalues EBANDS = -1122.39211052
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09619325 eV
energy without entropy = -92.29786912 energy(sigma->0) = -92.83008520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 140
total energy-change (2. order) :-0.1790465E-02 (-0.5356849E-04)
number of electron 98.9999993 magnetization
augmentation part 3.4809308 magnetization
Broyden mixing:
rms(total) = 0.25056E+00 rms(broyden)= 0.25053E+00
rms(prec ) = 0.29454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4083
2.8097 2.3066 1.0308 1.0308 0.7163 0.7163 0.4386 0.2929 0.2929 0.2898
0.2898 0.1990 0.1434 0.1434 0.1486 0.0570 0.1261 0.1031 0.1031 0.0946
0.0003 0.0837 0.0768 0.0675 0.0646 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.22268560
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48612329
PAW double counting = 4679.56932312 -4643.27949876
entropy T*S EENTRO = -0.79795688
eigenvalues EBANDS = -1122.39426354
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09798371 eV
energy without entropy = -92.30002683 energy(sigma->0) = -92.83199808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2886779E-02 (-0.1047555E-04)
number of electron 98.9999993 magnetization
augmentation part 3.4794520 magnetization
Broyden mixing:
rms(total) = 0.25506E+00 rms(broyden)= 0.25506E+00
rms(prec ) = 0.29959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3959
2.8082 2.3060 1.0309 1.0309 0.7170 0.7170 0.4399 0.2930 0.2930 0.2898
0.2898 0.2007 0.1433 0.1433 0.1492 0.0440 0.0440 0.1258 0.1031 0.1031
0.0946 0.0026 0.0836 0.0768 0.0676 0.0646 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.22996659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48877176
PAW double counting = 4679.62010503 -4643.33027481
entropy T*S EENTRO = -0.79994740
eigenvalues EBANDS = -1122.38475957
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09509693 eV
energy without entropy = -92.29514953 energy(sigma->0) = -92.82844780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4298145E-03 (-0.1342011E-04)
number of electron 98.9999993 magnetization
augmentation part 3.4769259 magnetization
Broyden mixing:
rms(total) = 0.25831E+00 rms(broyden)= 0.25831E+00
rms(prec ) = 0.30474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4043
2.8156 2.3049 1.0357 1.0357 0.7191 0.7191 0.4117 0.2609 0.2609 0.2881
0.2881 0.2961 0.2961 0.2117 0.2117 0.1433 0.1433 0.1558 0.1237 0.1029
0.1029 0.0944 0.0025 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569 0.0569
0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.21823538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48907713
PAW double counting = 4679.27056909 -4642.98171338
entropy T*S EENTRO = -0.79900634
eigenvalues EBANDS = -1122.39633290
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09466712 eV
energy without entropy = -92.29566078 energy(sigma->0) = -92.82833167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.3856795E-02 (-0.1677581E-03)
number of electron 98.9999993 magnetization
augmentation part 3.4607884 magnetization
Broyden mixing:
rms(total) = 0.30519E+00 rms(broyden)= 0.30515E+00
rms(prec ) = 0.36072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4145
2.7498 2.2858 1.0354 1.0354 0.7108 0.7108 0.5017 0.5017 0.4042 0.3000
0.3000 0.2940 0.2940 0.2673 0.2673 0.2314 0.1433 0.1433 0.1538 0.1240
0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569
0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.14074306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48429407
PAW double counting = 4677.70564965 -4641.42222720
entropy T*S EENTRO = -0.80449443
eigenvalues EBANDS = -1122.46197759
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09852391 eV
energy without entropy = -92.29402948 energy(sigma->0) = -92.83035910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2083265E-02 (-0.1804972E-03)
number of electron 98.9999994 magnetization
augmentation part 3.4520959 magnetization
Broyden mixing:
rms(total) = 0.34321E+00 rms(broyden)= 0.34317E+00
rms(prec ) = 0.40834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4431
2.8468 2.3188 1.0509 1.0509 0.8793 0.8793 0.7097 0.7097 0.4112 0.3274
0.3274 0.3366 0.2990 0.2990 0.2775 0.2775 0.2469 0.1433 0.1433 0.1541
0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520
0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4793.13338418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48894846
PAW double counting = 4676.88457689 -4640.60547516
entropy T*S EENTRO = -0.80787069
eigenvalues EBANDS = -1122.46421061
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09644065 eV
energy without entropy = -92.28856996 energy(sigma->0) = -92.82715042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3180613E-02 (-0.2917527E-02)
number of electron 98.9999994 magnetization
augmentation part 3.4781580 magnetization
Broyden mixing:
rms(total) = 0.31013E+00 rms(broyden)= 0.30976E+00
rms(prec ) = 0.36478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4368
2.8103 2.3184 1.0540 1.0540 0.9692 0.9692 0.7068 0.7068 0.4291 0.3318
0.3318 0.3232 0.2984 0.2984 0.2753 0.2753 0.2495 0.1433 0.1433 0.1541
0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520
0.0569 0.0569 0.0496 0.0736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.90676067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47453400
PAW double counting = 4673.35962972 -4637.09448663
entropy T*S EENTRO = -0.78106432
eigenvalues EBANDS = -1122.69244802
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09962126 eV
energy without entropy = -92.31855694 energy(sigma->0) = -92.83926649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1608848E-02 (-0.9245985E-03)
number of electron 98.9999995 magnetization
augmentation part 3.4776125 magnetization
Broyden mixing:
rms(total) = 0.29969E+00 rms(broyden)= 0.29954E+00
rms(prec ) = 0.35715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4996
3.3731 2.3798 1.5404 1.5404 1.0811 1.0811 0.7668 0.7668 0.3717 0.3717
0.4446 0.4446 0.2997 0.2997 0.2852 0.2852 0.2866 0.2681 0.2256 0.1433
0.1433 0.1541 0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646
0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.75452734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47244111
PAW double counting = 4671.13999293 -4634.88501040
entropy T*S EENTRO = -0.77918904
eigenvalues EBANDS = -1122.83269432
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09801241 eV
energy without entropy = -92.31882337 energy(sigma->0) = -92.83828273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9324964E-02 (-0.5364464E-03)
number of electron 98.9999996 magnetization
augmentation part 3.4690027 magnetization
Broyden mixing:
rms(total) = 0.35326E+00 rms(broyden)= 0.35318E+00
rms(prec ) = 0.41704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5509
3.4536 2.3607 2.1510 2.1510 1.1518 1.1518 1.1382 0.6452 0.6452 0.5587
0.3790 0.3790 0.3075 0.3075 0.3299 0.3299 0.2868 0.2868 0.2441 0.1980
0.1433 0.1433 0.1541 0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768
0.0646 0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.39188316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45252912
PAW double counting = 4668.50290879 -4632.25596138
entropy T*S EENTRO = -0.77785142
eigenvalues EBANDS = -1123.17805398
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10733738 eV
energy without entropy = -92.32948596 energy(sigma->0) = -92.84805357
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.8237019E-02 (-0.6024963E-02)
number of electron 98.9999997 magnetization
augmentation part 3.4129198 magnetization
Broyden mixing:
rms(total) = 0.56230E+00 rms(broyden)= 0.56185E+00
rms(prec ) = 0.66970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
3.9698 2.4093 2.2067 2.2067 1.2941 1.2941 0.8189 0.8189 0.6235 0.6235
0.3789 0.3789 0.3805 0.3805 0.3067 0.3067 0.3010 0.2822 0.2822 0.2479
0.1999 0.1433 0.1433 0.1541 0.1240 0.1030 0.1030 0.0025 0.0944 0.0834
0.0768 0.0646 0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.22369218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46340946
PAW double counting = 4666.70138645 -4630.46956969
entropy T*S EENTRO = -0.79300186
eigenvalues EBANDS = -1123.33508124
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.11557440 eV
energy without entropy = -92.32257253 energy(sigma->0) = -92.85124044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1496824E-01 (-0.5761275E-03)
number of electron 98.9999998 magnetization
augmentation part 3.4121996 magnetization
Broyden mixing:
rms(total) = 0.60930E+00 rms(broyden)= 0.60924E+00
rms(prec ) = 0.72668E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5874
4.3417 3.1065 1.8976 1.8976 1.1815 1.1815 0.9931 0.9931 0.6365 0.6365
0.5083 0.5083 0.3788 0.3788 0.3638 0.3062 0.3062 0.3168 0.2838 0.2838
0.2463 0.1997 0.1433 0.1433 0.1541 0.1240 0.1030 0.1030 0.0025 0.0944
0.0834 0.0768 0.0646 0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.06525649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47144574
PAW double counting = 4665.83355828 -4629.60799111
entropy T*S EENTRO = -0.77817612
eigenvalues EBANDS = -1123.49516111
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10060615 eV
energy without entropy = -92.32243004 energy(sigma->0) = -92.84121411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.1067042E-01 (-0.2649695E-03)
number of electron 98.9999998 magnetization
augmentation part 3.4132779 magnetization
Broyden mixing:
rms(total) = 0.61474E+00 rms(broyden)= 0.61472E+00
rms(prec ) = 0.73112E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6122
4.8658 3.2149 2.1383 1.8543 1.1926 1.1926 1.0850 0.8150 0.8150 0.6099
0.6099 0.5708 0.3788 0.3788 0.4197 0.4197 0.3063 0.3063 0.3145 0.2837
0.2837 0.2465 0.1997 0.1433 0.1433 0.1541 0.1240 0.1030 0.1030 0.0025
0.0944 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.01288416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47958023
PAW double counting = 4665.28579142 -4629.06531427
entropy T*S EENTRO = -0.78399047
eigenvalues EBANDS = -1123.53409313
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08993573 eV
energy without entropy = -92.30594527 energy(sigma->0) = -92.82860558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.1286483E-02 (-0.6829078E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4179708 magnetization
Broyden mixing:
rms(total) = 0.61867E+00 rms(broyden)= 0.61867E+00
rms(prec ) = 0.73704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6224
4.5595 3.2040 2.1397 2.1397 1.4891 1.2281 1.2281 0.8521 0.8521 0.6178
0.6178 0.5478 0.5478 0.3788 0.3788 0.4004 0.4004 0.3062 0.3062 0.3140
0.2837 0.2837 0.2465 0.1997 0.1433 0.1433 0.1541 0.1240 0.1030 0.1030
0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.93706475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48113758
PAW double counting = 4665.09037782 -4628.87258011
entropy T*S EENTRO = -0.77980745
eigenvalues EBANDS = -1123.61168700
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08864925 eV
energy without entropy = -92.30884181 energy(sigma->0) = -92.82871344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.2227701E-02 (-0.4719927E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4179620 magnetization
Broyden mixing:
rms(total) = 0.60579E+00 rms(broyden)= 0.60578E+00
rms(prec ) = 0.71951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6577
5.9001 2.5661 2.5661 2.2797 1.3696 1.3696 1.0947 1.0947 0.7493 0.7493
0.6290 0.6290 0.5737 0.3788 0.3788 0.4606 0.4606 0.4002 0.3062 0.3062
0.3148 0.2837 0.2837 0.2464 0.1997 0.1433 0.1433 0.1541 0.1240 0.1030
0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569 0.0569
0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.95850989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48253576
PAW double counting = 4665.34640239 -4629.12874654
entropy T*S EENTRO = -0.78567744
eigenvalues EBANDS = -1123.58340048
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08642155 eV
energy without entropy = -92.30074411 energy(sigma->0) = -92.82452907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4862129E-02 (-0.4807855E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4103427 magnetization
Broyden mixing:
rms(total) = 0.63841E+00 rms(broyden)= 0.63841E+00
rms(prec ) = 0.76018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6900
6.3543 2.8589 2.8589 2.2410 1.4410 1.4410 1.0432 1.0432 0.9413 0.9413
0.7812 0.6271 0.6271 0.3788 0.3788 0.4847 0.4196 0.4196 0.3813 0.3062
0.3062 0.3155 0.2837 0.2837 0.2464 0.1997 0.1433 0.1433 0.1541 0.1240
0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520 0.0569
0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.92436229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48110326
PAW double counting = 4665.30310397 -4629.08644351
entropy T*S EENTRO = -0.78286557
eigenvalues EBANDS = -1123.62279419
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09128368 eV
energy without entropy = -92.30841811 energy(sigma->0) = -92.83032849
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4897065E-02 (-0.3376582E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4156791 magnetization
Broyden mixing:
rms(total) = 0.61723E+00 rms(broyden)= 0.61723E+00
rms(prec ) = 0.73420E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
6.7272 2.8760 2.8760 1.8766 1.8766 1.2378 1.2378 1.1326 1.1326 0.8772
0.7562 0.7562 0.6244 0.6244 0.5108 0.3788 0.3788 0.4126 0.4126 0.3754
0.3062 0.3062 0.3157 0.2837 0.2837 0.2464 0.1997 0.1433 0.1433 0.1541
0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678 0.0520
0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.89712692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48252812
PAW double counting = 4665.48136176 -4629.26467748
entropy T*S EENTRO = -0.78444656
eigenvalues EBANDS = -1123.64500019
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08638661 eV
energy without entropy = -92.30194006 energy(sigma->0) = -92.82490443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2426235E-02 (-0.2199793E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4130507 magnetization
Broyden mixing:
rms(total) = 0.62096E+00 rms(broyden)= 0.62096E+00
rms(prec ) = 0.73857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7171
6.9583 3.2414 2.5018 1.9185 1.9185 1.3766 1.2354 1.2354 0.9781 0.9781
0.7737 0.7737 0.6196 0.6196 0.5754 0.5754 0.3788 0.3788 0.4135 0.4135
0.3725 0.3062 0.3062 0.3158 0.2837 0.2837 0.2464 0.1997 0.1433 0.1433
0.1541 0.1240 0.1030 0.1030 0.0025 0.0944 0.0834 0.0768 0.0646 0.0678
0.0520 0.0569 0.0569 0.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.88729768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48120791
PAW double counting = 4665.70779139 -4629.49078319
entropy T*S EENTRO = -0.78568031
eigenvalues EBANDS = -1123.65502562
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08881285 eV
energy without entropy = -92.30313254 energy(sigma->0) = -92.82691941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.6557618E-03 (-0.4777866E-06)
number of electron 98.9999998 magnetization
augmentation part 3.4134934 magnetization
Broyden mixing:
rms(total) = 0.61974E+00 rms(broyden)= 0.61974E+00
rms(prec ) = 0.73715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7100
7.1840 2.5715 2.5715 1.7694 1.7694 1.4226 1.1191 1.1191 0.7507 0.7507
0.6874 0.6874 0.6321 0.6321 0.5365 0.5365 0.4253 0.4253 0.2922 0.2922
0.3445 0.3136 0.2496 0.0454 0.1589 0.0027 0.1344 0.1344 0.0231 0.1063
0.1063 0.0955 0.0955 0.0395 0.0488 0.0524 0.0588 0.0683 0.0683 0.0803
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.88818992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48147539
PAW double counting = 4665.72129463 -4629.50420567
entropy T*S EENTRO = -0.78538759
eigenvalues EBANDS = -1123.65411860
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08815709 eV
energy without entropy = -92.30276950 energy(sigma->0) = -92.82636123
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1597687E-02 (-0.1085918E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4191158 magnetization
Broyden mixing:
rms(total) = 0.60742E+00 rms(broyden)= 0.60741E+00
rms(prec ) = 0.72232E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7499
7.6285 2.5795 2.5795 1.8750 1.8750 1.4624 1.1988 1.1988 1.0851 1.0851
0.7573 0.7573 0.6634 0.6634 0.5529 0.5529 0.3309 0.3309 0.4184 0.4074
0.4074 0.3421 0.3052 0.2894 0.1750 0.0004 0.1601 0.1362 0.0245 0.1140
0.1140 0.0384 0.0889 0.0889 0.0891 0.0488 0.0524 0.0586 0.0662 0.0662
0.0764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.85139782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.48044227
PAW double counting = 4665.50956681 -4629.29261114
entropy T*S EENTRO = -0.78386667
eigenvalues EBANDS = -1123.68966750
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08655940 eV
energy without entropy = -92.30269273 energy(sigma->0) = -92.82527051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3642747E-02 (-0.3352762E-04)
number of electron 98.9999998 magnetization
augmentation part 3.4125829 magnetization
Broyden mixing:
rms(total) = 0.61780E+00 rms(broyden)= 0.61779E+00
rms(prec ) = 0.73591E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8007
8.1445 2.9931 2.5548 2.3304 2.3304 1.6141 1.3598 1.3598 1.1004 1.1004
0.7697 0.7697 0.6903 0.6903 0.6052 0.5488 0.4659 0.4659 0.3192 0.3192
0.4338 0.4338 0.3438 0.3141 0.2504 0.0015 0.1563 0.1563 0.1337 0.0251
0.0348 0.1022 0.1022 0.0924 0.0924 0.0472 0.0493 0.0555 0.0578 0.0781
0.0685 0.0685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.90241525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47804729
PAW double counting = 4666.29042197 -4630.06901248
entropy T*S EENTRO = -0.78789471
eigenvalues EBANDS = -1123.64032362
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09020215 eV
energy without entropy = -92.30230743 energy(sigma->0) = -92.82757058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.7581959E-02 (-0.6221833E-03)
number of electron 98.9999997 magnetization
augmentation part 3.4374878 magnetization
Broyden mixing:
rms(total) = 0.52044E+00 rms(broyden)= 0.52038E+00
rms(prec ) = 0.62027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8223
8.5078 3.2879 2.6021 2.6021 2.4687 1.7129 1.3366 1.3366 1.1273 1.1273
0.7995 0.7995 0.6654 0.6654 0.6017 0.6017 0.4870 0.4870 0.4721 0.4337
0.4337 0.2826 0.2826 0.3406 0.3132 0.0594 0.2469 0.1600 0.0018 0.1461
0.1319 0.0228 0.1066 0.1066 0.0926 0.0926 0.0394 0.0489 0.0526 0.0588
0.0781 0.0683 0.0683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4791.95636716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.47282286
PAW double counting = 4667.72567080 -4631.49539706
entropy T*S EENTRO = -0.78159472
eigenvalues EBANDS = -1123.58872957
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08262019 eV
energy without entropy = -92.30102547 energy(sigma->0) = -92.82208862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.7327101E-02 (-0.1653483E-03)
number of electron 98.9999997 magnetization
augmentation part 3.4446469 magnetization
Broyden mixing:
rms(total) = 0.48352E+00 rms(broyden)= 0.48351E+00
rms(prec ) = 0.57580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8326
8.6727 3.2451 2.6796 2.6796 2.5310 1.8654 1.3699 1.3699 1.0862 1.0862
0.8636 0.8636 0.6267 0.6267 0.6419 0.6419 0.2218 0.5091 0.5091 0.4812
0.4812 0.4290 0.4290 0.2815 0.2815 0.3398 0.3153 0.2508 0.0007 0.1581
0.1412 0.0219 0.1239 0.0392 0.1062 0.1041 0.0918 0.0918 0.0491 0.0528
0.0586 0.0682 0.0682 0.0809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.02328361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.46201877
PAW double counting = 4668.82362890 -4632.58656218
entropy T*S EENTRO = -0.78208232
eigenvalues EBANDS = -1123.52464150
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.08994729 eV
energy without entropy = -92.30786497 energy(sigma->0) = -92.82925318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3615197E-02 (-0.2501444E-03)
number of electron 98.9999997 magnetization
augmentation part 3.4588133 magnetization
Broyden mixing:
rms(total) = 0.42607E+00 rms(broyden)= 0.42604E+00
rms(prec ) = 0.50860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8314
8.2994 2.7608 2.7608 2.9381 2.6092 1.6775 1.2028 1.2028 0.8661 0.8661
0.8932 0.8932 0.8627 0.6469 0.5331 0.5331 0.5523 0.4666 0.3731 0.2043
0.2043 0.3193 0.2944 0.2127 0.2127 0.1409 0.0212 0.0236 0.0236 0.0068
0.0990 0.0908 0.0835 0.0376 0.0701 0.0658 0.0486 0.0486 0.0574 0.0517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.05170175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.45370155
PAW double counting = 4669.79945470 -4633.55603606
entropy T*S EENTRO = -0.77740017
eigenvalues EBANDS = -1123.50255540
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.09356249 eV
energy without entropy = -92.31616231 energy(sigma->0) = -92.83442910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6535003E-02 (-0.3204602E-03)
number of electron 98.9999996 magnetization
augmentation part 3.4697407 magnetization
Broyden mixing:
rms(total) = 0.38077E+00 rms(broyden)= 0.38074E+00
rms(prec ) = 0.45327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
8.3448 2.8288 2.8288 2.8966 2.6685 1.6747 1.6924 1.3053 1.3053 0.8779
0.8779 0.9127 0.9127 0.8401 0.6296 0.5477 0.5477 0.5495 0.5045 0.3121
0.3121 0.3692 0.3692 0.2988 0.2988 0.2061 0.1528 0.0002 0.0142 0.1072
0.0303 0.0845 0.0845 0.0618 0.0618 0.0702 0.0654 0.0473 0.0473 0.0510
0.0510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = 1023.72844415
-Hartree energ DENC = -4792.14179122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.44182985
PAW double counting = 4671.25718567 -4635.00268000
entropy T*S EENTRO = -0.77679494
eigenvalues EBANDS = -1123.41882151
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.10009749 eV
energy without entropy = -92.32330254 energy(sigma->0) = -92.84116584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------