vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 19:57:49
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.673 0.631 0.326-
2 0.042 0.773 0.032- 13 1.39
3 0.343 0.913 0.428- 32 1.80
4 0.601 0.826 0.118-
5 0.033 0.397 0.708-
6 0.995 0.561 0.067-
7 0.429 0.832 0.165-
8 0.285 0.253 0.678-
9 0.692 0.463 0.707- 28 1.17
10 0.917 0.959 0.626-
11 0.956 0.592 0.978-
12 0.568 0.388 0.310-
13 0.059 0.739 0.948- 2 1.39
14 0.192 0.893 0.317- 19 0.75
15 0.888 0.392 0.423-
16 0.677 0.669 0.078-
17 0.818 0.138 0.433-
18 0.138 0.501 0.265- 27 0.71
19 0.183 0.921 0.356- 14 0.75
20 0.138 0.879 0.962-
21 0.013 0.588 0.418-
22 0.921 0.259 0.835-
23 0.922 0.601 0.931-
24 0.202 0.554 0.027-
25 0.822 0.009 0.831-
26 0.528 0.894 0.618-
27 0.167 0.508 0.291- 18 0.71
28 0.701 0.418 0.644- 9 1.17
29 0.595 0.369 0.473- 34 1.06
30 0.050 0.092 0.212-
31 0.245 0.075 0.838-
32 0.349 0.032 0.421- 3 1.80
33 0.643 0.912 0.786-
34 0.561 0.375 0.420- 29 1.06
35 0.232 0.959 0.890-
36 0.786 0.376 0.274-
37 0.314 0.194 0.016-
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)
0.672683450 0.630578460 0.326020950
0.041817530 0.772867800 0.031708580
0.342815850 0.912541840 0.428407400
0.600547380 0.826096900 0.118383260
0.032864790 0.397264180 0.707965540
0.995328200 0.561325160 0.067364370
0.428734970 0.831635890 0.165161060
0.284984760 0.252704760 0.677792290
0.692173260 0.462992300 0.707035470
0.916708170 0.959036180 0.626225780
0.956093280 0.591674470 0.978132740
0.568236800 0.388038290 0.310436860
0.059142730 0.739027920 0.948449020
0.192221600 0.893255020 0.316503910
0.888264530 0.392499620 0.423219800
0.677252400 0.669016180 0.078384610
0.817922400 0.138477810 0.432737330
0.137815460 0.501243660 0.264947610
0.183288120 0.921354010 0.356157450
0.138236220 0.878674640 0.962102010
0.013032500 0.588347300 0.417659890
0.921154090 0.259165390 0.834548610
0.922106150 0.601390330 0.931116500
0.201817210 0.553587090 0.026527420
0.821615360 0.009441160 0.831013190
0.527874640 0.894373850 0.618125420
0.166865730 0.507913130 0.290965620
0.700723520 0.417571420 0.644431500
0.595261160 0.369271720 0.473056350
0.049769110 0.092103810 0.211622120
0.245032580 0.074578350 0.838189620
0.348906970 0.031994290 0.420790870
0.642803760 0.912179610 0.786273350
0.561100040 0.375387390 0.419501370
0.231531790 0.958657860 0.889606660
0.785630930 0.376401300 0.273525130
0.314190730 0.193952540 0.015534690
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)
0.67268345 0.63057846 0.32602095
0.04181753 0.77286780 0.03170858
0.34281585 0.91254184 0.42840740
0.60054738 0.82609690 0.11838326
0.03286479 0.39726418 0.70796554
0.99532820 0.56132516 0.06736437
0.42873497 0.83163589 0.16516106
0.28498476 0.25270476 0.67779229
0.69217326 0.46299230 0.70703547
0.91670817 0.95903618 0.62622578
0.95609328 0.59167447 0.97813274
0.56823680 0.38803829 0.31043686
0.05914273 0.73902792 0.94844902
0.19222160 0.89325502 0.31650391
0.88826453 0.39249962 0.42321980
0.67725240 0.66901618 0.07838461
0.81792240 0.13847781 0.43273733
0.13781546 0.50124366 0.26494761
0.18328812 0.92135401 0.35615745
0.13823622 0.87867464 0.96210201
0.01303250 0.58834730 0.41765989
0.92115409 0.25916539 0.83454861
0.92210615 0.60139033 0.93111650
0.20181721 0.55358709 0.02652742
0.82161536 0.00944116 0.83101319
0.52787464 0.89437385 0.61812542
0.16686573 0.50791313 0.29096562
0.70072352 0.41757142 0.64443150
0.59526116 0.36927172 0.47305635
0.04976911 0.09210381 0.21162212
0.24503258 0.07457835 0.83818962
0.34890697 0.03199429 0.42079087
0.64280376 0.91217961 0.78627335
0.56110004 0.37538739 0.41950137
0.23153179 0.95865786 0.88960666
0.78563093 0.37640130 0.27352513
0.31419073 0.19395254 0.01553469
position of ions in cartesian coordinates (Angst):
13.45366900 9.45867690 4.89031425
0.83635060 11.59301700 0.47562870
6.85631700 13.68812760 6.42611100
12.01094760 12.39145350 1.77574890
0.65729580 5.95896270 10.61948310
19.90656400 8.41987740 1.01046555
8.57469940 12.47453835 2.47741590
5.69969520 3.79057140 10.16688435
13.84346520 6.94488450 10.60553205
18.33416340 14.38554270 9.39338670
19.12186560 8.87511705 14.67199110
11.36473600 5.82057435 4.65655290
1.18285460 11.08541880 14.22673530
3.84443200 13.39882530 4.74755865
17.76529060 5.88749430 6.34829700
13.54504800 10.03524270 1.17576915
16.35844800 2.07716715 6.49105995
2.75630920 7.51865490 3.97421415
3.66576240 13.82031015 5.34236175
2.76472440 13.18011960 14.43153015
0.26065000 8.82520950 6.26489835
18.42308180 3.88748085 12.51822915
18.44212300 9.02085495 13.96674750
4.03634420 8.30380635 0.39791130
16.43230720 0.14161740 12.46519785
10.55749280 13.41560775 9.27188130
3.33731460 7.61869695 4.36448430
14.01447040 6.26357130 9.66647250
11.90522320 5.53907580 7.09584525
0.99538220 1.38155715 3.17433180
4.90065160 1.11867525 12.57284430
6.97813940 0.47991435 6.31186305
12.85607520 13.68269415 11.79410025
11.22200080 5.63081085 6.29252055
4.63063580 14.37986790 13.34409990
15.71261860 5.64601950 4.10287695
6.28381460 2.90928810 0.23302035
--------------------------------------------------------------------------------------------------------
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 205341. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2539. 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 1498
Maximum index for augmentation-charges 1156 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.6647712E+03 (-0.2433364E+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 = -860.11239077
-Hartree energ DENC = -2874.34393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.19523178
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.04078612
eigenvalues EBANDS = -384.40732229
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 664.77117870 eV
energy without entropy = 664.73039258 energy(sigma->0) = 664.75758333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.4996702E+03 (-0.4856723E+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 = -860.11239077
-Hartree energ DENC = -2874.34393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.19523178
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.03452345
eigenvalues EBANDS = -884.00223138
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 165.10096003 eV
energy without entropy = 165.13548348 energy(sigma->0) = 165.11246784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.2178130E+03 (-0.1979466E+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 = -860.11239077
-Hartree energ DENC = -2874.34393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.19523178
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.13236067
eigenvalues EBANDS = -1101.71736445
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -52.71201026 eV
energy without entropy = -52.57964958 energy(sigma->0) = -52.66789003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) :-0.4906802E+02 (-0.3786322E+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 = -860.11239077
-Hartree energ DENC = -2874.34393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.19523178
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.04970324
eigenvalues EBANDS = -1150.86804485
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.78003323 eV
energy without entropy = -101.73032999 energy(sigma->0) = -101.76346549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.5336735E+01 (-0.5234688E+01)
number of electron 99.0000007 magnetization
augmentation part 5.4942889 magnetization
Broyden mixing:
rms(total) = 0.38928E+01 rms(broyden)= 0.38909E+01
rms(prec ) = 0.48045E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2874.34393914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.19523178
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.06360947
eigenvalues EBANDS = -1156.19087339
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.11676800 eV
energy without entropy = -107.05315853 energy(sigma->0) = -107.09556484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1503763E+03 (-0.4649169E+02)
number of electron 98.9999928 magnetization
augmentation part -0.3119340 magnetization
Broyden mixing:
rms(total) = 0.85830E+01 rms(broyden)= 0.85784E+01
rms(prec ) = 0.10426E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2989
0.2989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -3191.79947675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.94640530
PAW double counting = 4168.73913354 -4135.35384340
entropy T*S EENTRO = 0.00476096
eigenvalues EBANDS = -1001.73016809
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -257.49304870 eV
energy without entropy = -257.49780966 energy(sigma->0) = -257.49463569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1657554E+03 (-0.2193935E+02)
number of electron 99.0000014 magnetization
augmentation part 3.5250335 magnetization
Broyden mixing:
rms(total) = 0.43261E+01 rms(broyden)= 0.43179E+01
rms(prec ) = 0.54402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2410
0.3072 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -3020.25484709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.60569294
PAW double counting = 3883.80174077 -3848.57062562
entropy T*S EENTRO = 0.06288404
eigenvalues EBANDS = -1002.08268280
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.73769802 eV
energy without entropy = -91.80058207 energy(sigma->0) = -91.75865937
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.6607432E+01 (-0.2650950E+01)
number of electron 98.9999963 magnetization
augmentation part 1.5411356 magnetization
Broyden mixing:
rms(total) = 0.58772E+01 rms(broyden)= 0.58731E+01
rms(prec ) = 0.72715E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2032
0.2717 0.2717 0.0663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -3010.47435109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.33901444
PAW double counting = 3877.10579657 -3841.72988136
entropy T*S EENTRO = -0.22545345
eigenvalues EBANDS = -1004.84553133
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -85.13026648 eV
energy without entropy = -84.90481303 energy(sigma->0) = -85.05511533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1367468E+02 (-0.1758992E+01)
number of electron 98.9999992 magnetization
augmentation part 2.5658590 magnetization
Broyden mixing:
rms(total) = 0.44379E+01 rms(broyden)= 0.44337E+01
rms(prec ) = 0.54376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1757
0.2878 0.2878 0.0830 0.0445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -3001.22115540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.04940094
PAW double counting = 3863.21242335 -3827.71144462
entropy T*S EENTRO = -0.06390437
eigenvalues EBANDS = -1000.42104288
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -71.45558325 eV
energy without entropy = -71.39167888 energy(sigma->0) = -71.43428180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5910977E+01 (-0.6117114E+00)
number of electron 98.9999964 magnetization
augmentation part 2.8146353 magnetization
Broyden mixing:
rms(total) = 0.30041E+01 rms(broyden)= 0.30002E+01
rms(prec ) = 0.36637E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1526
0.2853 0.2853 0.0906 0.0706 0.0313
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2996.59291060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.83398978
PAW double counting = 3856.63534703 -3821.05844287
entropy T*S EENTRO = -0.29406277
eigenvalues EBANDS = -998.76866629
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.54460599 eV
energy without entropy = -65.25054321 energy(sigma->0) = -65.44658506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.3990403E+00 (-0.7403240E+00)
number of electron 98.9999978 magnetization
augmentation part 2.2455419 magnetization
Broyden mixing:
rms(total) = 0.37335E+01 rms(broyden)= 0.37288E+01
rms(prec ) = 0.45146E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1496
0.2819 0.2819 0.1867 0.0824 0.0363 0.0282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2993.92007955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.70932288
PAW double counting = 3853.87418330 -3818.24820995
entropy T*S EENTRO = -0.51492303
eigenvalues EBANDS = -1000.74599903
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.14556565 eV
energy without entropy = -64.63064262 energy(sigma->0) = -64.97392464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.1284922E+01 (-0.1351408E+01)
number of electron 99.0000035 magnetization
augmentation part 3.0737725 magnetization
Broyden mixing:
rms(total) = 0.36951E+01 rms(broyden)= 0.36903E+01
rms(prec ) = 0.46448E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1779
0.3746 0.3746 0.2775 0.1101 0.0427 0.0379 0.0275
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2988.16524899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.40149010
PAW double counting = 3846.06117899 -3810.33642608
entropy T*S EENTRO = -0.45284049
eigenvalues EBANDS = -1007.63878062
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -66.43048736 eV
energy without entropy = -65.97764687 energy(sigma->0) = -66.27954053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2127613E+01 (-0.2721610E+01)
number of electron 98.9999925 magnetization
augmentation part 2.8468241 magnetization
Broyden mixing:
rms(total) = 0.46024E+01 rms(broyden)= 0.45993E+01
rms(prec ) = 0.57295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1889
0.4654 0.4654 0.2907 0.1332 0.0602 0.0343 0.0310 0.0310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.32488139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.11062127
PAW double counting = 3847.41646711 -3811.56668231
entropy T*S EENTRO = -0.18924344
eigenvalues EBANDS = -1013.70452133
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.55810037 eV
energy without entropy = -68.36885693 energy(sigma->0) = -68.49501922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.8975099E+00 (-0.2058146E+01)
number of electron 99.0000025 magnetization
augmentation part 2.8631847 magnetization
Broyden mixing:
rms(total) = 0.38374E+01 rms(broyden)= 0.38304E+01
rms(prec ) = 0.47016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2007
0.5404 0.5404 0.2426 0.2426 0.0938 0.0444 0.0444 0.0288 0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.00157463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.99832318
PAW double counting = 3855.03464552 -3819.05786496
entropy T*S EENTRO = 0.05884922
eigenvalues EBANDS = -1015.39310850
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.66059044 eV
energy without entropy = -67.71943967 energy(sigma->0) = -67.68020685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.4280825E-01 (-0.1381580E+01)
number of electron 98.9999981 magnetization
augmentation part 3.7834979 magnetization
Broyden mixing:
rms(total) = 0.33110E+01 rms(broyden)= 0.33081E+01
rms(prec ) = 0.40576E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1874
0.5246 0.5246 0.2631 0.2631 0.0921 0.0582 0.0452 0.0452 0.0289 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2971.08909876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.54496268
PAW double counting = 3856.47829655 -3820.26633644
entropy T*S EENTRO = -0.03436637
eigenvalues EBANDS = -1026.03699609
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -67.70339869 eV
energy without entropy = -67.66903232 energy(sigma->0) = -67.69194324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2234646E+01 (-0.1111703E+01)
number of electron 99.0000004 magnetization
augmentation part 4.4140734 magnetization
Broyden mixing:
rms(total) = 0.27639E+01 rms(broyden)= 0.27620E+01
rms(prec ) = 0.34214E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1913
0.8088 0.2885 0.2885 0.1963 0.1963 0.1059 0.0757 0.0432 0.0432 0.0288
0.0288
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2971.22400529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.58445636
PAW double counting = 3866.08628951 -3829.83123672
entropy T*S EENTRO = 0.10516339
eigenvalues EBANDS = -1023.88955937
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -65.46875239 eV
energy without entropy = -65.57391578 energy(sigma->0) = -65.50380686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2733585E+01 (-0.2180164E+00)
number of electron 99.0000025 magnetization
augmentation part 3.6459131 magnetization
Broyden mixing:
rms(total) = 0.24514E+01 rms(broyden)= 0.24497E+01
rms(prec ) = 0.30399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1774
0.8011 0.2892 0.2892 0.1921 0.1921 0.1152 0.0738 0.0425 0.0425 0.0293
0.0293 0.0321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2981.20402785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.08748661
PAW double counting = 3898.03562739 -3861.85282330
entropy T*S EENTRO = -0.09602921
eigenvalues EBANDS = -1011.40554031
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.73516696 eV
energy without entropy = -62.63913775 energy(sigma->0) = -62.70315722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8006452E+00 (-0.2112032E+00)
number of electron 98.9999990 magnetization
augmentation part 3.5935789 magnetization
Broyden mixing:
rms(total) = 0.20330E+01 rms(broyden)= 0.20323E+01
rms(prec ) = 0.24785E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1726
0.8008 0.2845 0.2845 0.1806 0.1297 0.1297 0.1051 0.1051 0.0783 0.0436
0.0436 0.0289 0.0289
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.44056527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.06144831
PAW double counting = 3903.30105842 -3867.13008786
entropy T*S EENTRO = -0.29440584
eigenvalues EBANDS = -1009.13210927
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.93452178 eV
energy without entropy = -61.64011594 energy(sigma->0) = -61.83638650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) :-0.2743000E+00 (-0.2794241E+00)
number of electron 99.0000030 magnetization
augmentation part 3.7031364 magnetization
Broyden mixing:
rms(total) = 0.21808E+01 rms(broyden)= 0.21750E+01
rms(prec ) = 0.27189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1970
0.9646 0.3071 0.3071 0.2366 0.2366 0.1794 0.1794 0.0844 0.0747 0.0436
0.0436 0.0289 0.0289 0.0428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.40144086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.04421820
PAW double counting = 3903.99682334 -3867.81651208
entropy T*S EENTRO = -0.31057528
eigenvalues EBANDS = -1009.42147488
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.20882183 eV
energy without entropy = -61.89824655 energy(sigma->0) = -62.10529673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1152039E+01 (-0.1137497E+01)
number of electron 98.9999921 magnetization
augmentation part 2.6412863 magnetization
Broyden mixing:
rms(total) = 0.28321E+01 rms(broyden)= 0.28259E+01
rms(prec ) = 0.35400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2064
1.1739 0.2986 0.2825 0.2825 0.2424 0.2424 0.1603 0.0871 0.0699 0.0699
0.0437 0.0437 0.0289 0.0289 0.0405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.65122040
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.88095829
PAW double counting = 3916.16603939 -3879.93950096
entropy T*S EENTRO = -0.40842638
eigenvalues EBANDS = -1009.10885063
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.36086097 eV
energy without entropy = -62.95243459 energy(sigma->0) = -63.22471884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 212
total energy-change (2. order) : 0.3448898E+00 (-0.7423999E+00)
number of electron 99.0000015 magnetization
augmentation part 4.2574220 magnetization
Broyden mixing:
rms(total) = 0.25242E+01 rms(broyden)= 0.25206E+01
rms(prec ) = 0.31190E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2106
1.2753 0.3076 0.3076 0.2636 0.2636 0.2709 0.1685 0.1284 0.0778 0.0778
0.0437 0.0437 0.0471 0.0289 0.0289 0.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2978.71535996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.74049401
PAW double counting = 3916.46519136 -3880.13029843
entropy T*S EENTRO = -0.26464242
eigenvalues EBANDS = -1013.81149542
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -63.01597113 eV
energy without entropy = -62.75132871 energy(sigma->0) = -62.92775699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.1333114E+00 (-0.3496054E+00)
number of electron 99.0000038 magnetization
augmentation part 3.4921618 magnetization
Broyden mixing:
rms(total) = 0.27809E+01 rms(broyden)= 0.27769E+01
rms(prec ) = 0.34330E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2112
1.2910 0.3180 0.3180 0.2962 0.2962 0.2754 0.1944 0.1546 0.0880 0.0684
0.0684 0.0439 0.0439 0.0289 0.0289 0.0378 0.0378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.64754170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.94333957
PAW double counting = 3934.39573478 -3898.09427956
entropy T*S EENTRO = -0.40878215
eigenvalues EBANDS = -1008.77127042
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.88265976 eV
energy without entropy = -62.47387761 energy(sigma->0) = -62.74639904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3907105E+00 (-0.5121656E+00)
number of electron 99.0000026 magnetization
augmentation part 3.5086153 magnetization
Broyden mixing:
rms(total) = 0.22274E+01 rms(broyden)= 0.22240E+01
rms(prec ) = 0.27658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2146
1.3908 0.3320 0.3320 0.3127 0.3127 0.2758 0.1837 0.1837 0.0950 0.0950
0.0654 0.0654 0.0438 0.0438 0.0289 0.0289 0.0365 0.0365
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2985.22888612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.01655180
PAW double counting = 3943.37555809 -3907.09779140
entropy T*S EENTRO = -0.61259458
eigenvalues EBANDS = -1006.64492673
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.49194922 eV
energy without entropy = -61.87935464 energy(sigma->0) = -62.28775103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.2416988E-01 (-0.4417469E+00)
number of electron 99.0000002 magnetization
augmentation part 3.6199736 magnetization
Broyden mixing:
rms(total) = 0.19669E+01 rms(broyden)= 0.19643E+01
rms(prec ) = 0.24359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2335
1.5096 0.4380 0.4380 0.2821 0.2821 0.2782 0.2782 0.2762 0.1494 0.0904
0.0730 0.0730 0.0438 0.0438 0.0499 0.0289 0.0289 0.0362 0.0362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.89975876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.82778978
PAW double counting = 3943.72191818 -3907.37526736
entropy T*S EENTRO = -0.51390302
eigenvalues EBANDS = -1008.97703764
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.51611910 eV
energy without entropy = -62.00221608 energy(sigma->0) = -62.34481809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1652134E+00 (-0.2135201E+00)
number of electron 99.0000029 magnetization
augmentation part 3.5245906 magnetization
Broyden mixing:
rms(total) = 0.22513E+01 rms(broyden)= 0.22498E+01
rms(prec ) = 0.27775E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2411
1.4525 0.5492 0.5492 0.2758 0.2758 0.2835 0.2835 0.2703 0.2703 0.0986
0.0986 0.0731 0.0731 0.0438 0.0438 0.0498 0.0289 0.0289 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.90987602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.82080208
PAW double counting = 3954.31186241 -3917.89695587
entropy T*S EENTRO = -0.67463581
eigenvalues EBANDS = -1009.03266900
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.68133248 eV
energy without entropy = -62.00669667 energy(sigma->0) = -62.45645388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1768623E+00 (-0.5082305E+00)
number of electron 99.0000002 magnetization
augmentation part 4.3262228 magnetization
Broyden mixing:
rms(total) = 0.22894E+01 rms(broyden)= 0.22868E+01
rms(prec ) = 0.28293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2532
1.6036 0.6325 0.6325 0.3616 0.3616 0.2747 0.2747 0.2248 0.2248 0.1341
0.0898 0.0898 0.0728 0.0728 0.0438 0.0438 0.0495 0.0289 0.0289 0.0363
0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2980.87802903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.79439586
PAW double counting = 3954.82906965 -3918.40072867
entropy T*S EENTRO = -0.14513617
eigenvalues EBANDS = -1011.75790617
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.85819480 eV
energy without entropy = -62.71305864 energy(sigma->0) = -62.80981608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) : 0.7062467E+00 (-0.4246881E+00)
number of electron 98.9999998 magnetization
augmentation part 3.3779932 magnetization
Broyden mixing:
rms(total) = 0.18361E+01 rms(broyden)= 0.18336E+01
rms(prec ) = 0.21945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2637
1.8381 0.6823 0.6823 0.3542 0.3542 0.2742 0.2742 0.2471 0.2042 0.2042
0.1017 0.1017 0.0730 0.0730 0.0682 0.0438 0.0438 0.0497 0.0289 0.0289
0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.08378679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.97995590
PAW double counting = 3966.43177830 -3930.01664330
entropy T*S EENTRO = -0.51460145
eigenvalues EBANDS = -1007.64879047
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.15194808 eV
energy without entropy = -61.63734663 energy(sigma->0) = -61.98041426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.1993068E+00 (-0.2094277E+00)
number of electron 98.9999987 magnetization
augmentation part 3.4264778 magnetization
Broyden mixing:
rms(total) = 0.18860E+01 rms(broyden)= 0.18854E+01
rms(prec ) = 0.22496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2666
1.9136 0.7037 0.7037 0.3758 0.3758 0.2801 0.2801 0.2443 0.2293 0.2293
0.1347 0.0918 0.0918 0.0726 0.0726 0.0639 0.0438 0.0438 0.0496 0.0289
0.0289 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2985.83272529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.16582388
PAW double counting = 3980.14835507 -3943.70916800
entropy T*S EENTRO = -0.59167418
eigenvalues EBANDS = -1005.83339245
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.95264124 eV
energy without entropy = -61.36096707 energy(sigma->0) = -61.75541652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.1581810E-01 (-0.1234191E+00)
number of electron 98.9999972 magnetization
augmentation part 2.6806064 magnetization
Broyden mixing:
rms(total) = 0.22645E+01 rms(broyden)= 0.22632E+01
rms(prec ) = 0.27088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2620
1.8796 0.6712 0.6712 0.3943 0.3943 0.3610 0.2835 0.2835 0.2194 0.2194
0.1763 0.0967 0.0967 0.0729 0.0729 0.0637 0.0637 0.0438 0.0438 0.0497
0.0289 0.0289 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2987.58534637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.23333199
PAW double counting = 3985.92418694 -3949.48968666
entropy T*S EENTRO = -0.79708493
eigenvalues EBANDS = -1003.95400005
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.96845935 eV
energy without entropy = -61.17137442 energy(sigma->0) = -61.70276437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.9505484E-01 (-0.8088918E-01)
number of electron 98.9999984 magnetization
augmentation part 3.1869162 magnetization
Broyden mixing:
rms(total) = 0.15438E+01 rms(broyden)= 0.15427E+01
rms(prec ) = 0.18245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2703
1.9501 0.7158 0.6198 0.6198 0.3675 0.3675 0.2869 0.2869 0.2277 0.2277
0.2095 0.1470 0.0958 0.0958 0.0732 0.0732 0.0633 0.0633 0.0438 0.0438
0.0289 0.0289 0.0497 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2986.70134027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.10557961
PAW double counting = 3984.26552683 -3947.82565702
entropy T*S EENTRO = -0.80680431
eigenvalues EBANDS = -1004.61084907
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.87340451 eV
energy without entropy = -61.06660020 energy(sigma->0) = -61.60446974
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.2200491E+00 (-0.9117478E-01)
number of electron 98.9999993 magnetization
augmentation part 3.8528857 magnetization
Broyden mixing:
rms(total) = 0.20370E+01 rms(broyden)= 0.20362E+01
rms(prec ) = 0.24270E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2713
1.9673 0.8417 0.6055 0.6055 0.3728 0.3728 0.2851 0.2851 0.3050 0.2221
0.2221 0.1500 0.0968 0.0968 0.0864 0.0732 0.0732 0.0630 0.0630 0.0438
0.0438 0.0289 0.0289 0.0497 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.23111374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.93581733
PAW double counting = 3977.15575672 -3940.64621695
entropy T*S EENTRO = -0.33824078
eigenvalues EBANDS = -1008.66959591
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -62.09345360 eV
energy without entropy = -61.75521281 energy(sigma->0) = -61.98070667
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.3904489E+00 (-0.6110469E-01)
number of electron 98.9999980 magnetization
augmentation part 3.4723019 magnetization
Broyden mixing:
rms(total) = 0.15300E+01 rms(broyden)= 0.15297E+01
rms(prec ) = 0.17820E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2764
1.9939 0.9329 0.6571 0.6571 0.3810 0.3561 0.3561 0.2832 0.2832 0.2186
0.1989 0.1989 0.1456 0.0961 0.0961 0.0722 0.0722 0.0669 0.0669 0.0618
0.0438 0.0438 0.0289 0.0289 0.0497 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.96157220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.02900495
PAW double counting = 3981.67099669 -3945.17985976
entropy T*S EENTRO = -0.76111389
eigenvalues EBANDS = -1006.20060025
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.70300473 eV
energy without entropy = -60.94189084 energy(sigma->0) = -61.44930010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2174945E-01 (-0.3273714E-01)
number of electron 98.9999975 magnetization
augmentation part 3.1584095 magnetization
Broyden mixing:
rms(total) = 0.13911E+01 rms(broyden)= 0.13906E+01
rms(prec ) = 0.16078E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2750
2.0418 0.8066 0.7075 0.7075 0.3480 0.3480 0.3680 0.3680 0.2825 0.2825
0.1939 0.1939 0.1533 0.1034 0.0921 0.0921 0.0730 0.0730 0.0724 0.0620
0.0620 0.0438 0.0438 0.0289 0.0289 0.0497 0.0363 0.0363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2985.37978613
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.96792884
PAW double counting = 3982.18422381 -3945.69159928
entropy T*S EENTRO = -0.95164549
eigenvalues EBANDS = -1005.51051676
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.68125528 eV
energy without entropy = -60.72960979 energy(sigma->0) = -61.36404012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1920810E-01 (-0.3112996E-01)
number of electron 98.9999973 magnetization
augmentation part 3.1860132 magnetization
Broyden mixing:
rms(total) = 0.13834E+01 rms(broyden)= 0.13833E+01
rms(prec ) = 0.16255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2677
2.0382 0.8085 0.7144 0.7144 0.3671 0.3671 0.3457 0.3457 0.2822 0.2822
0.1916 0.1916 0.1608 0.1113 0.0953 0.0953 0.0770 0.0732 0.0732 0.0625
0.0625 0.0438 0.0438 0.0289 0.0289 0.0497 0.0363 0.0363 0.0361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2985.32478394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.89500608
PAW double counting = 3983.05032678 -3946.54390825
entropy T*S EENTRO = -0.95188042
eigenvalues EBANDS = -1005.52536337
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.70046337 eV
energy without entropy = -60.74858296 energy(sigma->0) = -61.38316990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.2288830E-01 (-0.4175777E-02)
number of electron 98.9999975 magnetization
augmentation part 3.2425392 magnetization
Broyden mixing:
rms(total) = 0.13634E+01 rms(broyden)= 0.13634E+01
rms(prec ) = 0.15889E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2744
2.0242 0.8941 0.7359 0.7359 0.4043 0.4043 0.3410 0.3410 0.2823 0.2823
0.2269 0.2269 0.2079 0.1438 0.1054 0.1054 0.0913 0.0289 0.0289 0.0438
0.0438 0.0363 0.0363 0.0795 0.0725 0.0725 0.0497 0.0639 0.0639 0.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.88981256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.85858443
PAW double counting = 3981.77139876 -3945.25816896
entropy T*S EENTRO = -0.92932372
eigenvalues EBANDS = -1005.93039276
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.67757507 eV
energy without entropy = -60.74825136 energy(sigma->0) = -61.36780050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.5871298E-01 (-0.1340857E-01)
number of electron 98.9999977 magnetization
augmentation part 3.3047292 magnetization
Broyden mixing:
rms(total) = 0.12864E+01 rms(broyden)= 0.12863E+01
rms(prec ) = 0.14808E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2813
2.0568 0.8109 0.8109 0.8189 0.4954 0.4954 0.3756 0.3756 0.2834 0.2834
0.2315 0.2236 0.2236 0.1469 0.1469 0.0974 0.0911 0.0911 0.0727 0.0727
0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0702 0.0630 0.0630 0.0497
0.0534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.20577383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.78367979
PAW double counting = 3979.55484187 -3943.03086066
entropy T*S EENTRO = -0.91956578
eigenvalues EBANDS = -1006.50132322
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.61886209 eV
energy without entropy = -60.69929631 energy(sigma->0) = -61.31234016
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) : 0.1214203E+00 (-0.5805045E-02)
number of electron 98.9999976 magnetization
augmentation part 3.1168612 magnetization
Broyden mixing:
rms(total) = 0.11465E+01 rms(broyden)= 0.11463E+01
rms(prec ) = 0.13128E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3154
1.9423 1.1231 1.1231 1.1229 0.6465 0.6465 0.3652 0.3652 0.2833 0.2833
0.2937 0.2937 0.2025 0.2025 0.1548 0.1099 0.0942 0.0942 0.0865 0.0289
0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0639 0.0639
0.0639 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2984.23063722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.76039082
PAW double counting = 3979.70409398 -3943.16950108
entropy T*S EENTRO = -1.07256404
eigenvalues EBANDS = -1006.18936395
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.49744177 eV
energy without entropy = -60.42487773 energy(sigma->0) = -61.13992042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1038655E-01 (-0.6365713E-01)
number of electron 98.9999984 magnetization
augmentation part 3.6533963 magnetization
Broyden mixing:
rms(total) = 0.10728E+01 rms(broyden)= 0.10706E+01
rms(prec ) = 0.12958E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3429
1.7257 1.7090 1.7090 0.8534 0.8534 0.5310 0.5310 0.3632 0.3632 0.2832
0.2832 0.2647 0.2415 0.2073 0.2073 0.1500 0.1047 0.0938 0.0938 0.0891
0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0637
0.0637 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2981.30967549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.52802927
PAW double counting = 3971.51195438 -3934.93259622
entropy T*S EENTRO = -0.90472633
eigenvalues EBANDS = -1009.10095366
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.50782832 eV
energy without entropy = -60.60310198 energy(sigma->0) = -61.20625287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1897244E+00 (-0.1077514E+00)
number of electron 98.9999984 magnetization
augmentation part 2.6984737 magnetization
Broyden mixing:
rms(total) = 0.14765E+01 rms(broyden)= 0.14707E+01
rms(prec ) = 0.17954E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3350
2.0652 1.4548 1.4548 0.8909 0.8909 0.5406 0.5406 0.3614 0.3614 0.2832
0.2832 0.2783 0.2783 0.2050 0.2050 0.1459 0.1202 0.0966 0.0966 0.0894
0.0894 0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0728 0.0728 0.0497
0.0636 0.0636 0.0638 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.94570247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.48163153
PAW double counting = 3976.48670668 -3939.93235217
entropy T*S EENTRO = -1.31135577
eigenvalues EBANDS = -1006.17662024
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.69755271 eV
energy without entropy = -60.38619694 energy(sigma->0) = -61.26043412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) :-0.3603442E-01 (-0.1489271E-01)
number of electron 98.9999980 magnetization
augmentation part 2.7168560 magnetization
Broyden mixing:
rms(total) = 0.13024E+01 rms(broyden)= 0.13020E+01
rms(prec ) = 0.16004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3274
2.0969 1.4154 1.4154 0.9081 0.9081 0.5209 0.5209 0.3595 0.3595 0.2832
0.2832 0.2829 0.2829 0.2053 0.2053 0.1480 0.1090 0.1090 0.1080 0.0940
0.0940 0.0885 0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727
0.0497 0.0637 0.0637 0.0640 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.89029380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.43995604
PAW double counting = 3976.67011563 -3940.11688334
entropy T*S EENTRO = -1.31275689
eigenvalues EBANDS = -1006.22386450
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.73358713 eV
energy without entropy = -60.42083023 energy(sigma->0) = -61.29600150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8709926E-01 (-0.1209912E-01)
number of electron 98.9999981 magnetization
augmentation part 2.8325724 magnetization
Broyden mixing:
rms(total) = 0.82843E+00 rms(broyden)= 0.82811E+00
rms(prec ) = 0.10349E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3294
2.0628 1.3661 1.3661 0.9560 0.9560 0.5032 0.5032 0.3566 0.3566 0.2833
0.2833 0.2989 0.2989 0.2717 0.2717 0.2039 0.2039 0.1430 0.1368 0.0969
0.0969 0.0924 0.0924 0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0727
0.0727 0.0497 0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.99478545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.46562178
PAW double counting = 3977.64052835 -3941.08826081
entropy T*S EENTRO = -1.31774971
eigenvalues EBANDS = -1006.05198176
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64648787 eV
energy without entropy = -60.32873815 energy(sigma->0) = -61.20723796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) : 0.6225364E-02 (-0.1055244E-01)
number of electron 98.9999983 magnetization
augmentation part 3.0291934 magnetization
Broyden mixing:
rms(total) = 0.63991E+00 rms(broyden)= 0.63940E+00
rms(prec ) = 0.78582E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3364
2.1380 1.2072 1.2072 1.0874 1.0874 0.5511 0.5511 0.4537 0.4537 0.3671
0.3671 0.2832 0.2832 0.2584 0.2584 0.2038 0.2038 0.1588 0.1588 0.1288
0.0984 0.0952 0.0928 0.0928 0.0289 0.0289 0.0438 0.0438 0.0363 0.0363
0.0727 0.0727 0.0497 0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.54769325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.41841355
PAW double counting = 3975.67283535 -3939.11842028
entropy T*S EENTRO = -1.24114322
eigenvalues EBANDS = -1006.52439439
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.64026250 eV
energy without entropy = -60.39911929 energy(sigma->0) = -61.22654810
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.5400626E-02 (-0.1209912E-01)
number of electron 98.9999987 magnetization
augmentation part 3.2817286 magnetization
Broyden mixing:
rms(total) = 0.46893E+00 rms(broyden)= 0.46821E+00
rms(prec ) = 0.57590E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3474
2.0482 1.2109 1.2109 1.1589 1.1589 0.6972 0.6972 0.4844 0.4844 0.3624
0.3624 0.2832 0.2832 0.3020 0.3020 0.2053 0.2053 0.2090 0.2090 0.1497
0.1362 0.0983 0.0954 0.0927 0.0927 0.0289 0.0289 0.0438 0.0438 0.0363
0.0363 0.0727 0.0727 0.0497 0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.94385407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.39421007
PAW double counting = 3974.23654068 -3937.67587313
entropy T*S EENTRO = -1.11239821
eigenvalues EBANDS = -1007.23362695
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.63486188 eV
energy without entropy = -60.52246366 energy(sigma->0) = -61.26406247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.2719298E-01 (-0.2432280E-02)
number of electron 98.9999985 magnetization
augmentation part 3.2471763 magnetization
Broyden mixing:
rms(total) = 0.35416E+00 rms(broyden)= 0.35404E+00
rms(prec ) = 0.44631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3604
1.9985 1.2190 1.2190 1.2654 1.2654 0.8049 0.8049 0.5487 0.5487 0.3625
0.3625 0.2832 0.2832 0.3630 0.3362 0.2471 0.2028 0.2028 0.2071 0.2071
0.1518 0.1347 0.0983 0.0954 0.0927 0.0927 0.0289 0.0289 0.0438 0.0438
0.0363 0.0363 0.0727 0.0727 0.0497 0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.07121746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.36866494
PAW double counting = 3973.96738891 -3937.41226266
entropy T*S EENTRO = -1.14763056
eigenvalues EBANDS = -1007.06713776
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.66205486 eV
energy without entropy = -60.51442430 energy(sigma->0) = -61.27951134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.1958690E-02 (-0.1720897E-02)
number of electron 98.9999984 magnetization
augmentation part 3.2545669 magnetization
Broyden mixing:
rms(total) = 0.24081E+00 rms(broyden)= 0.24062E+00
rms(prec ) = 0.30145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4062
2.5596 2.2378 1.4358 1.4358 0.9195 0.7714 0.7714 0.6513 0.6513 0.4125
0.4125 0.3635 0.3635 0.2832 0.2832 0.2714 0.2714 0.2032 0.2032 0.2107
0.2107 0.1514 0.1348 0.0983 0.0954 0.0927 0.0927 0.0289 0.0289 0.0438
0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.83822906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.34259230
PAW double counting = 3972.87309748 -3936.31543179
entropy T*S EENTRO = -1.14286542
eigenvalues EBANDS = -1007.28331679
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.66401355 eV
energy without entropy = -60.52114813 energy(sigma->0) = -61.28305841
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.2355483E-01 (-0.8209841E-02)
number of electron 98.9999980 magnetization
augmentation part 3.0272307 magnetization
Broyden mixing:
rms(total) = 0.32961E+00 rms(broyden)= 0.32906E+00
rms(prec ) = 0.40953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4008
2.5845 2.2430 1.4485 1.4485 0.8597 0.7795 0.7795 0.6529 0.6529 0.4271
0.4271 0.3634 0.3634 0.2832 0.2832 0.2838 0.2838 0.2109 0.2109 0.2031
0.2031 0.1514 0.1344 0.1150 0.0983 0.0954 0.0927 0.0927 0.0289 0.0289
0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0636 0.0636 0.0639
0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2983.02635226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.31783699
PAW double counting = 3972.43807572 -3935.88335588
entropy T*S EENTRO = -1.25311030
eigenvalues EBANDS = -1006.98080238
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.68756838 eV
energy without entropy = -60.43445808 energy(sigma->0) = -61.26986494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1050200E-03 (-0.4533022E-03)
number of electron 98.9999981 magnetization
augmentation part 3.0720189 magnetization
Broyden mixing:
rms(total) = 0.24420E+00 rms(broyden)= 0.24413E+00
rms(prec ) = 0.29964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4192
2.9231 2.2176 1.4646 1.4646 0.8521 0.8521 0.6836 0.6836 0.6540 0.6540
0.4198 0.4198 0.3633 0.3633 0.2832 0.2832 0.3623 0.2863 0.2036 0.2036
0.2144 0.2144 0.2148 0.1514 0.1349 0.0983 0.0954 0.0927 0.0927 0.0289
0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0636 0.0636
0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.82560441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.30258454
PAW double counting = 3972.01735824 -3935.45928004
entropy T*S EENTRO = -1.22918488
eigenvalues EBANDS = -1007.19347654
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.68746336 eV
energy without entropy = -60.45827847 energy(sigma->0) = -61.27773506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 232
total energy-change (2. order) :-0.2545692E-02 (-0.6720320E-03)
number of electron 98.9999984 magnetization
augmentation part 3.1641891 magnetization
Broyden mixing:
rms(total) = 0.15107E+00 rms(broyden)= 0.15089E+00
rms(prec ) = 0.18609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4395
3.4427 2.1863 1.4563 1.4563 0.9491 0.9491 0.7329 0.7329 0.7271 0.7271
0.4830 0.4830 0.3633 0.3633 0.2832 0.2832 0.3210 0.3210 0.2641 0.2036
0.2036 0.2160 0.2160 0.2109 0.1514 0.1350 0.0983 0.0954 0.0927 0.0927
0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497 0.0636
0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.30545826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.26736794
PAW double counting = 3970.70820263 -3934.14272229
entropy T*S EENTRO = -1.18179294
eigenvalues EBANDS = -1007.73574586
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.69000905 eV
energy without entropy = -60.50821611 energy(sigma->0) = -61.29607807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5232363E-02 ( 0.4853312E-03)
number of electron 98.9999984 magnetization
augmentation part 3.1168283 magnetization
Broyden mixing:
rms(total) = 0.14228E+00 rms(broyden)= 0.14224E+00
rms(prec ) = 0.17933E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4559
3.5631 2.2191 1.4751 1.4751 1.2954 0.9875 0.9875 0.7231 0.7231 0.5782
0.5782 0.4245 0.4245 0.3633 0.3633 0.2832 0.2832 0.3651 0.2951 0.2790
0.2037 0.2037 0.2149 0.2149 0.2091 0.1514 0.1349 0.0983 0.0954 0.0927
0.0927 0.0289 0.0289 0.0438 0.0438 0.0363 0.0363 0.0727 0.0727 0.0497
0.0636 0.0636 0.0639 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.33793705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.25781629
PAW double counting = 3970.76293691 -3934.19766389
entropy T*S EENTRO = -1.19726095
eigenvalues EBANDS = -1007.68327245
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.69524141 eV
energy without entropy = -60.49798046 energy(sigma->0) = -61.29615443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.1449949E-02 ( 0.3649607E-03)
number of electron 98.9999984 magnetization
augmentation part 3.0975441 magnetization
Broyden mixing:
rms(total) = 0.12477E+00 rms(broyden)= 0.12469E+00
rms(prec ) = 0.15556E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4628
3.8683 2.2943 1.5940 1.5940 0.8875 0.8875 0.6993 0.6993 0.6721 0.6721
0.5358 0.5358 0.4185 0.3592 0.2416 0.2416 0.3091 0.2809 0.2406 0.1913
0.1486 0.1352 0.1107 0.1107 0.0952 0.0129 0.0717 0.0717 0.0421 0.0421
0.0696 0.0659 0.0609 0.0283 0.0347 0.0347 0.0338 0.0338 0.0426 0.0426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -860.11239077
-Hartree energ DENC = -2982.36271862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.25422545
PAW double counting = 3970.82893762 -3934.26434655
entropy T*S EENTRO = -1.20120290
eigenvalues EBANDS = -1007.65172609
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -61.69669136 eV
energy without entropy = -60.49548846 energy(sigma->0) = -61.29629039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------