vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.10.21 19:57:50
running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.77
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 4 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.147 0.757 0.549- 5 2.06
2 0.522 0.282 0.607- 33 2.02
3 0.599 0.677 0.877- 26 1.54 16 1.70
4 0.179 0.919 0.363-
5 0.158 0.855 0.645- 1 2.06
6 0.461 0.917 0.756- 32 1.71
7 0.285 0.174 0.902-
8 0.342 0.467 0.154-
9 0.084 0.621 0.327- 36 1.08
10 0.075 0.993 0.257-
11 0.002 0.467 0.165- 15 0.76
12 0.672 0.756 0.135-
13 0.115 0.696 0.977-
14 0.800 0.719 0.052-
15 0.988 0.436 0.202- 11 0.76
16 0.528 0.708 0.826- 3 1.70
17 0.084 0.299 0.105- 34 1.16
18 0.625 0.970 0.413-
19 0.287 0.929 0.857- 20 0.75
20 0.267 0.966 0.876- 19 0.75
21 0.416 0.669 0.241-
22 0.255 0.533 0.357-
23 0.803 0.998 0.598-
24 0.585 0.976 0.802- 32 1.21
25 0.004 0.903 0.690-
26 0.614 0.769 0.917- 3 1.54
27 0.131 0.366 0.731-
28 0.245 0.513 0.117-
29 0.885 0.365 0.288-
30 0.276 0.617 0.836-
31 0.488 0.762 0.780-
32 0.536 0.974 0.756- 24 1.21 6 1.71
33 0.556 0.357 0.504- 2 2.02
34 0.086 0.262 0.173- 17 1.16
35 0.795 0.619 0.094-
36 0.041 0.583 0.304- 9 1.08
37 0.740 0.046 0.631-
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)
0.146965610 0.757356430 0.548691190
0.522303520 0.282017760 0.607216570
0.599415120 0.676601810 0.876775870
0.178937130 0.918857440 0.362675180
0.158066370 0.854863920 0.644523140
0.461397220 0.916801880 0.756041870
0.285215960 0.173833890 0.902287450
0.342036520 0.466848450 0.153911940
0.083669140 0.621427900 0.326519830
0.074963480 0.993370610 0.256976720
0.001567190 0.466598970 0.165310710
0.671523890 0.756188240 0.135460980
0.115178060 0.696338050 0.977389060
0.799705660 0.718709630 0.051519590
0.988208500 0.436464620 0.201911600
0.527670000 0.708319230 0.825642250
0.083955870 0.299425870 0.104751280
0.624553510 0.969917690 0.413409830
0.287266750 0.928806860 0.856627800
0.267480320 0.966281930 0.875769500
0.416311050 0.668902820 0.241066620
0.255418630 0.533000420 0.356975270
0.802922660 0.998498190 0.597713780
0.585245570 0.975545670 0.801749220
0.003683230 0.902887150 0.689884380
0.613978410 0.768864160 0.917200700
0.130717890 0.366238890 0.730769670
0.244630740 0.513280780 0.117101470
0.884789230 0.365482510 0.287823560
0.275604830 0.616733900 0.835613380
0.487585690 0.761574920 0.780317890
0.535650640 0.973878530 0.756012090
0.556123430 0.356551070 0.504452260
0.085710020 0.262379320 0.172549620
0.794894550 0.619182390 0.093791590
0.041038410 0.583155770 0.304281290
0.739983250 0.046427870 0.630642900
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)
0.14696561 0.75735643 0.54869119
0.52230352 0.28201776 0.60721657
0.59941512 0.67660181 0.87677587
0.17893713 0.91885744 0.36267518
0.15806637 0.85486392 0.64452314
0.46139722 0.91680188 0.75604187
0.28521596 0.17383389 0.90228745
0.34203652 0.46684845 0.15391194
0.08366914 0.62142790 0.32651983
0.07496348 0.99337061 0.25697672
0.00156719 0.46659897 0.16531071
0.67152389 0.75618824 0.13546098
0.11517806 0.69633805 0.97738906
0.79970566 0.71870963 0.05151959
0.98820850 0.43646462 0.20191160
0.52767000 0.70831923 0.82564225
0.08395587 0.29942587 0.10475128
0.62455351 0.96991769 0.41340983
0.28726675 0.92880686 0.85662780
0.26748032 0.96628193 0.87576950
0.41631105 0.66890282 0.24106662
0.25541863 0.53300042 0.35697527
0.80292266 0.99849819 0.59771378
0.58524557 0.97554567 0.80174922
0.00368323 0.90288715 0.68988438
0.61397841 0.76886416 0.91720070
0.13071789 0.36623889 0.73076967
0.24463074 0.51328078 0.11710147
0.88478923 0.36548251 0.28782356
0.27560483 0.61673390 0.83561338
0.48758569 0.76157492 0.78031789
0.53565064 0.97387853 0.75601209
0.55612343 0.35655107 0.50445226
0.08571002 0.26237932 0.17254962
0.79489455 0.61918239 0.09379159
0.04103841 0.58315577 0.30428129
0.73998325 0.04642787 0.63064290
position of ions in cartesian coordinates (Angst):
2.93931220 11.36034645 8.23036785
10.44607040 4.23026640 9.10824855
11.98830240 10.14902715 13.15163805
3.57874260 13.78286160 5.44012770
3.16132740 12.82295880 9.66784710
9.22794440 13.75202820 11.34062805
5.70431920 2.60750835 13.53431175
6.84073040 7.00272675 2.30867910
1.67338280 9.32141850 4.89779745
1.49926960 14.90055915 3.85465080
0.03134380 6.99898455 2.47966065
13.43047780 11.34282360 2.03191470
2.30356120 10.44507075 14.66083590
15.99411320 10.78064445 0.77279385
19.76417000 6.54696930 3.02867400
10.55340000 10.62478845 12.38463375
1.67911740 4.49138805 1.57126920
12.49107020 14.54876535 6.20114745
5.74533500 13.93210290 12.84941700
5.34960640 14.49422895 13.13654250
8.32622100 10.03354230 3.61599930
5.10837260 7.99500630 5.35462905
16.05845320 14.97747285 8.96570670
11.70491140 14.63318505 12.02623830
0.07366460 13.54330725 10.34826570
12.27956820 11.53296240 13.75801050
2.61435780 5.49358335 10.96154505
4.89261480 7.69921170 1.75652205
17.69578460 5.48223765 4.31735340
5.51209660 9.25100850 12.53420070
9.75171380 11.42362380 11.70476835
10.71301280 14.60817795 11.34018135
11.12246860 5.34826605 7.56678390
1.71420040 3.93568980 2.58824430
15.89789100 9.28773585 1.40687385
0.82076820 8.74733655 4.56421935
14.79966500 0.69641805 9.45964350
--------------------------------------------------------------------------------------------------------
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 1497
Maximum index for augmentation-charges 1137 (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) : 0.6737802E+03 (-0.2481978E+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 = -121.95861708
-Hartree energ DENC = -3571.90594843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.08240655
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.02430649
eigenvalues EBANDS = -419.81211566
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 673.78023189 eV
energy without entropy = 673.80453839 energy(sigma->0) = 673.78833406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5282354E+03 (-0.5132441E+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 = -121.95861708
-Hartree energ DENC = -3571.90594843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.08240655
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = 0.00450688
eigenvalues EBANDS = -948.07634371
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 145.54481722 eV
energy without entropy = 145.54031034 energy(sigma->0) = 145.54331492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2142291E+03 (-0.1906467E+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 = -121.95861708
-Hartree energ DENC = -3571.90594843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.08240655
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.29974997
eigenvalues EBANDS = -1162.00122056
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -68.68431649 eV
energy without entropy = -68.38456652 energy(sigma->0) = -68.58439983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4156180E+02 (-0.3228612E+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 = -121.95861708
-Hartree energ DENC = -3571.90594843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.08240655
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.27281096
eigenvalues EBANDS = -1203.58996143
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -110.24611835 eV
energy without entropy = -109.97330739 energy(sigma->0) = -110.15518136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4261382E+01 (-0.3892001E+01)
number of electron 98.9999922 magnetization
augmentation part 5.3335675 magnetization
Broyden mixing:
rms(total) = 0.34065E+01 rms(broyden)= 0.34041E+01
rms(prec ) = 0.41077E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3571.90594843
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.08240655
PAW double counting = 3386.16459151 -3349.57830902
entropy T*S EENTRO = -0.16397431
eigenvalues EBANDS = -1207.96018038
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.50750065 eV
energy without entropy = -114.34352634 energy(sigma->0) = -114.45284255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.1132362E+03 (-0.3661347E+02)
number of electron 98.9999963 magnetization
augmentation part 0.1298041 magnetization
Broyden mixing:
rms(total) = 0.74337E+01 rms(broyden)= 0.74292E+01
rms(prec ) = 0.90202E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3000
0.3000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3853.94213722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.93859169
PAW double counting = 4230.52164675 -4196.70511349
entropy T*S EENTRO = -0.05322858
eigenvalues EBANDS = -1050.35735079
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -227.74367822 eV
energy without entropy = -227.69044965 energy(sigma->0) = -227.72593536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1232255E+03 (-0.6246878E+01)
number of electron 98.9999987 magnetization
augmentation part 3.3856934 magnetization
Broyden mixing:
rms(total) = 0.28439E+01 rms(broyden)= 0.28371E+01
rms(prec ) = 0.36274E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2416
0.2811 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3700.49685424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.62839203
PAW double counting = 4048.87484887 -4013.39635981
entropy T*S EENTRO = -0.00701326
eigenvalues EBANDS = -1075.97512539
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.51819837 eV
energy without entropy = -104.51118511 energy(sigma->0) = -104.51586061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.6529395E+01 (-0.7068015E+00)
number of electron 98.9999923 magnetization
augmentation part 2.8643643 magnetization
Broyden mixing:
rms(total) = 0.35137E+01 rms(broyden)= 0.35117E+01
rms(prec ) = 0.43545E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1860
0.2414 0.2414 0.0752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3696.22117709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.57262797
PAW double counting = 4062.83471341 -4027.22735107
entropy T*S EENTRO = 0.11277974
eigenvalues EBANDS = -1073.91430951
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -97.98880312 eV
energy without entropy = -98.10158286 energy(sigma->0) = -98.02639637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.6311065E+01 (-0.8632851E+00)
number of electron 98.9999916 magnetization
augmentation part 3.4825053 magnetization
Broyden mixing:
rms(total) = 0.19898E+01 rms(broyden)= 0.19842E+01
rms(prec ) = 0.26154E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2018
0.3019 0.2189 0.2189 0.0673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3693.28649698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.58010599
PAW double counting = 4059.89244077 -4024.21795813
entropy T*S EENTRO = -0.12542614
eigenvalues EBANDS = -1070.37431703
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.67773809 eV
energy without entropy = -91.55231195 energy(sigma->0) = -91.63592938
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.1549993E-01 (-0.7280224E+00)
number of electron 98.9999977 magnetization
augmentation part 2.0841625 magnetization
Broyden mixing:
rms(total) = 0.33972E+01 rms(broyden)= 0.33947E+01
rms(prec ) = 0.41410E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1931
0.2832 0.2832 0.2720 0.0830 0.0440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3693.60866034
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.56380715
PAW double counting = 4067.54249398 -4031.82257648
entropy T*S EENTRO = -0.11254760
eigenvalues EBANDS = -1070.07866830
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.66223817 eV
energy without entropy = -91.54969057 energy(sigma->0) = -91.62472230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1179273E+01 (-0.3471693E+00)
number of electron 98.9999968 magnetization
augmentation part 3.4027004 magnetization
Broyden mixing:
rms(total) = 0.31637E+01 rms(broyden)= 0.31609E+01
rms(prec ) = 0.38849E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2057
0.3837 0.3837 0.2469 0.0884 0.0884 0.0435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3684.97448906
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.22629850
PAW double counting = 4061.43039129 -4025.55879463
entropy T*S EENTRO = -0.27489400
eigenvalues EBANDS = -1077.18539026
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.48296473 eV
energy without entropy = -90.20807073 energy(sigma->0) = -90.39133340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2851668E+00 (-0.6279563E+00)
number of electron 98.9999952 magnetization
augmentation part 3.6238325 magnetization
Broyden mixing:
rms(total) = 0.28333E+01 rms(broyden)= 0.28292E+01
rms(prec ) = 0.34928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2526
0.7463 0.4156 0.2017 0.2017 0.0995 0.0619 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3680.71044645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.09383240
PAW double counting = 4072.71493497 -4036.70402842
entropy T*S EENTRO = -0.33974492
eigenvalues EBANDS = -1081.67659255
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -90.76813154 eV
energy without entropy = -90.42838663 energy(sigma->0) = -90.65488324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.3154181E+01 (-0.2324595E+01)
number of electron 98.9999889 magnetization
augmentation part 3.9871960 magnetization
Broyden mixing:
rms(total) = 0.32672E+01 rms(broyden)= 0.32637E+01
rms(prec ) = 0.41150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2754
1.0920 0.3376 0.2417 0.2417 0.0939 0.0939 0.0610 0.0415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3682.80031856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.30788508
PAW double counting = 4147.32196229 -4111.04474364
entropy T*S EENTRO = -0.03909861
eigenvalues EBANDS = -1083.52191278
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -93.92231280 eV
energy without entropy = -93.88321419 energy(sigma->0) = -93.90927993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.2017176E+01 (-0.7202551E+00)
number of electron 98.9999928 magnetization
augmentation part 4.3372610 magnetization
Broyden mixing:
rms(total) = 0.25520E+01 rms(broyden)= 0.25480E+01
rms(prec ) = 0.32074E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.2888
1.3417 0.2809 0.2809 0.2545 0.1423 0.0984 0.0984 0.0604 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3684.12186369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.50628665
PAW double counting = 4199.96382338 -4163.58953216
entropy T*S EENTRO = 0.18532817
eigenvalues EBANDS = -1080.70309305
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.90513728 eV
energy without entropy = -92.09046545 energy(sigma->0) = -91.96691333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2973511E+01 (-0.3427237E+00)
number of electron 98.9999929 magnetization
augmentation part 3.4263939 magnetization
Broyden mixing:
rms(total) = 0.20088E+01 rms(broyden)= 0.20056E+01
rms(prec ) = 0.25709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3005
1.5322 0.3232 0.3232 0.2689 0.1340 0.1340 0.0941 0.0941 0.0600 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3693.65366898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.87377675
PAW double counting = 4271.77564293 -4235.42737429
entropy T*S EENTRO = -0.20096238
eigenvalues EBANDS = -1068.15295413
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.93162666 eV
energy without entropy = -88.73066428 energy(sigma->0) = -88.86463920
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.1559344E+01 (-0.1062616E+01)
number of electron 98.9999944 magnetization
augmentation part 3.0356500 magnetization
Broyden mixing:
rms(total) = 0.15511E+01 rms(broyden)= 0.15488E+01
rms(prec ) = 0.19049E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3064
1.6601 0.3361 0.3361 0.2406 0.2406 0.1369 0.1369 0.0907 0.0907 0.0599
0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3700.20151060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.10350492
PAW double counting = 4331.20783683 -4294.85362219
entropy T*S EENTRO = -0.46249883
eigenvalues EBANDS = -1060.01990596
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.37228240 eV
energy without entropy = -86.90978358 energy(sigma->0) = -87.21811613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1163733E+01 (-0.6761072E+00)
number of electron 98.9999908 magnetization
augmentation part 2.4438594 magnetization
Broyden mixing:
rms(total) = 0.29972E+01 rms(broyden)= 0.29955E+01
rms(prec ) = 0.36815E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
1.8350 0.4984 0.3095 0.3095 0.2119 0.2119 0.0924 0.0924 0.0979 0.0979
0.0594 0.0414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3705.43488029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.25410942
PAW double counting = 4376.58624819 -4340.20757250
entropy T*S EENTRO = -0.02065310
eigenvalues EBANDS = -1056.56718066
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.53601551 eV
energy without entropy = -88.51536241 energy(sigma->0) = -88.52913114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.3020610E+00 (-0.4440964E+00)
number of electron 98.9999942 magnetization
augmentation part 3.2970803 magnetization
Broyden mixing:
rms(total) = 0.19669E+01 rms(broyden)= 0.19646E+01
rms(prec ) = 0.25371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3286
1.9444 0.6958 0.2996 0.2996 0.2217 0.2217 0.1193 0.1193 0.0923 0.0923
0.0414 0.0585 0.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3705.18410721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.30838191
PAW double counting = 4413.53429397 -4377.07400028
entropy T*S EENTRO = -0.56053004
eigenvalues EBANDS = -1056.11190631
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -88.23395453 eV
energy without entropy = -87.67342449 energy(sigma->0) = -88.04711118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.4322881E+00 (-0.9604569E+00)
number of electron 98.9999921 magnetization
augmentation part 3.3360324 magnetization
Broyden mixing:
rms(total) = 0.17632E+01 rms(broyden)= 0.17605E+01
rms(prec ) = 0.22150E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3370
2.0491 0.8540 0.3089 0.3089 0.2377 0.2377 0.1279 0.1279 0.1231 0.0912
0.0912 0.0414 0.0610 0.0575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3708.13379608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.45131656
PAW double counting = 4444.67250182 -4408.19112890
entropy T*S EENTRO = -0.38813718
eigenvalues EBANDS = -1053.06633606
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.80166641 eV
energy without entropy = -87.41352923 energy(sigma->0) = -87.67228735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) : 0.6193403E+00 (-0.1333948E+00)
number of electron 98.9999926 magnetization
augmentation part 3.7141762 magnetization
Broyden mixing:
rms(total) = 0.13801E+01 rms(broyden)= 0.13786E+01
rms(prec ) = 0.17672E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3314
2.1056 0.8741 0.3166 0.3166 0.3022 0.2065 0.1460 0.1460 0.0913 0.0913
0.1138 0.1019 0.0414 0.0609 0.0570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3704.36301228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.33122642
PAW double counting = 4447.41421976 -4410.86733142
entropy T*S EENTRO = -0.36922302
eigenvalues EBANDS = -1056.18211899
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -87.18232611 eV
energy without entropy = -86.81310309 energy(sigma->0) = -87.05925177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.4099473E+00 (-0.1505422E+00)
number of electron 98.9999914 magnetization
augmentation part 3.5009507 magnetization
Broyden mixing:
rms(total) = 0.10460E+01 rms(broyden)= 0.10453E+01
rms(prec ) = 0.13505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3215
2.1056 0.8897 0.3609 0.3166 0.3166 0.2115 0.1634 0.1634 0.1059 0.1059
0.0917 0.0917 0.0414 0.0657 0.0594 0.0540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.28062691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.29152781
PAW double counting = 4447.23769140 -4410.66994303
entropy T*S EENTRO = -0.48849941
eigenvalues EBANDS = -1056.71644215
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.77237886 eV
energy without entropy = -86.28387945 energy(sigma->0) = -86.60954572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.1921038E+00 (-0.2885808E-01)
number of electron 98.9999919 magnetization
augmentation part 3.2028847 magnetization
Broyden mixing:
rms(total) = 0.87762E+00 rms(broyden)= 0.87724E+00
rms(prec ) = 0.11025E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3186
2.1128 0.9030 0.4487 0.3212 0.3212 0.2290 0.1727 0.1727 0.1153 0.1153
0.0921 0.0921 0.0414 0.0875 0.0741 0.0608 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3704.07970253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.28219123
PAW double counting = 4449.66256826 -4413.10730710
entropy T*S EENTRO = -0.58842061
eigenvalues EBANDS = -1055.60351778
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.58027510 eV
energy without entropy = -85.99185448 energy(sigma->0) = -86.38413489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 164
total energy-change (2. order) : 0.8967295E-01 (-0.4066560E-01)
number of electron 98.9999930 magnetization
augmentation part 3.1721077 magnetization
Broyden mixing:
rms(total) = 0.75169E+00 rms(broyden)= 0.75134E+00
rms(prec ) = 0.97876E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3267
2.1519 0.7290 0.7290 0.3111 0.3111 0.3209 0.2138 0.2138 0.1914 0.1145
0.1145 0.0916 0.0916 0.0414 0.0795 0.0615 0.0584 0.0549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3704.00510336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.25452154
PAW double counting = 4450.45276953 -4413.89356208
entropy T*S EENTRO = -0.57567768
eigenvalues EBANDS = -1055.57746354
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.49060214 eV
energy without entropy = -85.91492447 energy(sigma->0) = -86.29870958
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.2126717E+00 (-0.1133796E+00)
number of electron 98.9999916 magnetization
augmentation part 3.7702215 magnetization
Broyden mixing:
rms(total) = 0.12821E+01 rms(broyden)= 0.12813E+01
rms(prec ) = 0.16688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3164
2.1542 0.7973 0.4853 0.4853 0.3137 0.3137 0.2258 0.2258 0.2154 0.1175
0.1175 0.0917 0.0917 0.0926 0.0414 0.0638 0.0638 0.0596 0.0558
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.36075634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.14545081
PAW double counting = 4445.49026286 -4408.87451862
entropy T*S EENTRO = -0.31274765
eigenvalues EBANDS = -1058.64487834
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.70327385 eV
energy without entropy = -86.39052620 energy(sigma->0) = -86.59902464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) : 0.2559983E+00 (-0.2521545E-01)
number of electron 98.9999917 magnetization
augmentation part 3.5426380 magnetization
Broyden mixing:
rms(total) = 0.91646E+00 rms(broyden)= 0.91633E+00
rms(prec ) = 0.11918E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3472
2.1955 0.9829 0.7711 0.7711 0.3223 0.3223 0.2593 0.1823 0.1823 0.1800
0.1093 0.1093 0.0919 0.0919 0.0414 0.0779 0.0779 0.0609 0.0582 0.0551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.77270802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.15082596
PAW double counting = 4447.52831559 -4410.91710869
entropy T*S EENTRO = -0.51539500
eigenvalues EBANDS = -1057.77511880
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.44727554 eV
energy without entropy = -85.93188054 energy(sigma->0) = -86.27547721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 180
total energy-change (2. order) : 0.4131820E-01 (-0.8952579E-01)
number of electron 98.9999920 magnetization
augmentation part 3.1763471 magnetization
Broyden mixing:
rms(total) = 0.11169E+01 rms(broyden)= 0.11156E+01
rms(prec ) = 0.14079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3431
2.1787 1.0303 0.8429 0.8429 0.3220 0.3220 0.2560 0.1843 0.1843 0.1804
0.1100 0.1100 0.0916 0.0916 0.0414 0.0832 0.0832 0.0754 0.0614 0.0584
0.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.21787032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.13222268
PAW double counting = 4455.62560516 -4419.01335596
entropy T*S EENTRO = -0.84287426
eigenvalues EBANDS = -1055.94359807
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.40595734 eV
energy without entropy = -85.56308309 energy(sigma->0) = -86.12499926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) : 0.2342838E-01 (-0.3580238E-01)
number of electron 98.9999937 magnetization
augmentation part 3.1976284 magnetization
Broyden mixing:
rms(total) = 0.82176E+00 rms(broyden)= 0.82141E+00
rms(prec ) = 0.10832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3348
2.1764 0.9541 0.9174 0.9174 0.3217 0.3217 0.2545 0.1900 0.1900 0.1573
0.1186 0.1186 0.0917 0.0917 0.0976 0.0976 0.0414 0.0751 0.0627 0.0591
0.0555 0.0555
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.33573265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.10566403
PAW double counting = 4457.03911265 -4420.42233003
entropy T*S EENTRO = -0.81336282
eigenvalues EBANDS = -1055.80979357
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.38252896 eV
energy without entropy = -85.56916614 energy(sigma->0) = -86.11140802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.5726451E-01 (-0.6996097E-02)
number of electron 98.9999939 magnetization
augmentation part 3.1907176 magnetization
Broyden mixing:
rms(total) = 0.64635E+00 rms(broyden)= 0.64614E+00
rms(prec ) = 0.84060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3407
2.1899 1.0448 1.0448 0.8934 0.3200 0.3200 0.2128 0.2128 0.2166 0.2166
0.1609 0.1609 0.1096 0.1096 0.0918 0.0918 0.0414 0.0777 0.0777 0.0684
0.0610 0.0582 0.0553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.33880927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.08000652
PAW double counting = 4457.17150442 -4420.54675283
entropy T*S EENTRO = -0.82993801
eigenvalues EBANDS = -1055.71518870
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32526446 eV
energy without entropy = -85.49532645 energy(sigma->0) = -86.04861846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3278167E-01 (-0.1613057E-01)
number of electron 98.9999936 magnetization
augmentation part 3.2905206 magnetization
Broyden mixing:
rms(total) = 0.56754E+00 rms(broyden)= 0.56720E+00
rms(prec ) = 0.79493E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3421
2.1790 1.1093 1.1093 0.9446 0.3186 0.3186 0.2659 0.2659 0.2233 0.2233
0.1680 0.1680 0.1090 0.1090 0.0917 0.0917 0.0414 0.0806 0.0806 0.0796
0.0617 0.0589 0.0558 0.0565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.36861513
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.03838918
PAW double counting = 4459.19641870 -4422.56123397
entropy T*S EENTRO = -0.80033166
eigenvalues EBANDS = -1055.71658667
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.35804613 eV
energy without entropy = -85.55771447 energy(sigma->0) = -86.09126891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5408382E-01 (-0.1208365E-01)
number of electron 98.9999939 magnetization
augmentation part 3.2451894 magnetization
Broyden mixing:
rms(total) = 0.67543E+00 rms(broyden)= 0.67526E+00
rms(prec ) = 0.95530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3490
2.0861 1.5711 1.1572 0.7034 0.3237 0.3237 0.3548 0.3548 0.2355 0.1842
0.1842 0.1700 0.1700 0.1079 0.1079 0.0917 0.0917 0.0414 0.0816 0.0816
0.0664 0.0555 0.0621 0.0579 0.0597
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3703.38474659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.99770962
PAW double counting = 4460.23743584 -4423.59552838
entropy T*S EENTRO = -0.76427719
eigenvalues EBANDS = -1055.75663668
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.41212994 eV
energy without entropy = -85.64785275 energy(sigma->0) = -86.15737088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.8610424E-01 (-0.1699876E-01)
number of electron 98.9999943 magnetization
augmentation part 3.2941107 magnetization
Broyden mixing:
rms(total) = 0.63189E+00 rms(broyden)= 0.63165E+00
rms(prec ) = 0.78294E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3500
2.0543 1.8795 0.8710 0.8710 0.3904 0.3904 0.3242 0.3242 0.2636 0.1979
0.1979 0.1608 0.1608 0.1080 0.1080 0.0917 0.0917 0.1111 0.0414 0.0796
0.0796 0.0676 0.0619 0.0556 0.0573 0.0591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.53345509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.94907077
PAW double counting = 4455.89102331 -4419.23295299
entropy T*S EENTRO = -0.74679124
eigenvalues EBANDS = -1056.50683389
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32602570 eV
energy without entropy = -85.57923446 energy(sigma->0) = -86.07709529
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.9177573E-02 (-0.7057561E-02)
number of electron 98.9999943 magnetization
augmentation part 3.1967230 magnetization
Broyden mixing:
rms(total) = 0.59965E+00 rms(broyden)= 0.59951E+00
rms(prec ) = 0.75540E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3636
2.1786 2.1786 0.8325 0.8325 0.4833 0.4833 0.3232 0.3232 0.2728 0.2214
0.2214 0.1629 0.1629 0.1674 0.1090 0.1090 0.0917 0.0917 0.0414 0.0782
0.0782 0.0773 0.0637 0.0556 0.0613 0.0574 0.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.48579373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.94018636
PAW double counting = 4455.75006356 -4419.09056458
entropy T*S EENTRO = -0.83088310
eigenvalues EBANDS = -1056.47212521
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33520328 eV
energy without entropy = -85.50432018 energy(sigma->0) = -86.05824224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.2214719E-01 (-0.5833298E-02)
number of electron 98.9999934 magnetization
augmentation part 3.1980689 magnetization
Broyden mixing:
rms(total) = 0.41827E+00 rms(broyden)= 0.41796E+00
rms(prec ) = 0.53461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3833
2.2663 2.2663 0.9179 0.7961 0.7961 0.4178 0.4178 0.3226 0.3226 0.3004
0.2187 0.2187 0.1687 0.1687 0.1612 0.1086 0.1086 0.0917 0.0917 0.0414
0.0802 0.0802 0.0746 0.0619 0.0619 0.0556 0.0574 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.38901105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.92464320
PAW double counting = 4456.25576046 -4419.58779989
entropy T*S EENTRO = -0.84353240
eigenvalues EBANDS = -1056.52702982
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31305608 eV
energy without entropy = -85.46952368 energy(sigma->0) = -86.03187861
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 196
total energy-change (2. order) :-0.3182494E-02 (-0.1040540E-01)
number of electron 98.9999932 magnetization
augmentation part 3.3090052 magnetization
Broyden mixing:
rms(total) = 0.31898E+00 rms(broyden)= 0.31825E+00
rms(prec ) = 0.39459E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3797
2.2969 2.2969 0.9256 0.8467 0.8467 0.4220 0.4220 0.3226 0.3226 0.2916
0.2204 0.2204 0.1681 0.1681 0.1570 0.1086 0.1086 0.0917 0.0917 0.1104
0.0414 0.0798 0.0798 0.0751 0.0620 0.0620 0.0556 0.0574 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.15273092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.90408788
PAW double counting = 4454.82801067 -4418.15607986
entropy T*S EENTRO = -0.75756218
eigenvalues EBANDS = -1056.83587760
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31623857 eV
energy without entropy = -85.55867639 energy(sigma->0) = -86.06371785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) : 0.1042660E-02 (-0.2075620E-02)
number of electron 98.9999932 magnetization
augmentation part 3.2932040 magnetization
Broyden mixing:
rms(total) = 0.26221E+00 rms(broyden)= 0.26213E+00
rms(prec ) = 0.33209E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3751
2.2922 2.2922 0.9462 0.8568 0.8568 0.4108 0.4108 0.3228 0.3228 0.2788
0.2788 0.2223 0.2223 0.1684 0.1684 0.1617 0.1086 0.1086 0.0917 0.0917
0.0414 0.0802 0.0802 0.0748 0.0693 0.0556 0.0618 0.0618 0.0574 0.0592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.10346971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.89975155
PAW double counting = 4454.43453180 -4417.76324350
entropy T*S EENTRO = -0.74924969
eigenvalues EBANDS = -1056.88742978
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31519591 eV
energy without entropy = -85.56594622 energy(sigma->0) = -86.06544602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.8073279E-02 (-0.1981519E-02)
number of electron 98.9999931 magnetization
augmentation part 3.3123229 magnetization
Broyden mixing:
rms(total) = 0.17889E+00 rms(broyden)= 0.17876E+00
rms(prec ) = 0.23824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3808
2.3578 2.3578 0.8789 0.8789 0.8479 0.5084 0.5084 0.3227 0.3227 0.2942
0.2942 0.2760 0.2070 0.2070 0.1693 0.1693 0.1659 0.1086 0.1086 0.0917
0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592 0.0620 0.0620
0.0664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.86796033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.89488931
PAW double counting = 4453.62259607 -4416.94839010
entropy T*S EENTRO = -0.76151480
eigenvalues EBANDS = -1057.10065620
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.30712264 eV
energy without entropy = -85.54560784 energy(sigma->0) = -86.05328437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8436962E-02 (-0.1225101E-02)
number of electron 98.9999932 magnetization
augmentation part 3.3714168 magnetization
Broyden mixing:
rms(total) = 0.17661E+00 rms(broyden)= 0.17643E+00
rms(prec ) = 0.23189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4172
2.4586 2.4586 0.9759 0.9759 0.9382 0.8229 0.8229 0.3228 0.3228 0.3533
0.3533 0.2908 0.2908 0.2116 0.2116 0.1688 0.1688 0.1637 0.1086 0.1086
0.0917 0.0917 0.0414 0.0801 0.0801 0.0749 0.0556 0.0574 0.0592 0.0620
0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.40575861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.86415035
PAW double counting = 4452.25481233 -4415.57679732
entropy T*S EENTRO = -0.76586272
eigenvalues EBANDS = -1057.54001706
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.31555960 eV
energy without entropy = -85.54969688 energy(sigma->0) = -86.06027203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2061472E-01 (-0.1265425E-01)
number of electron 98.9999934 magnetization
augmentation part 3.1348969 magnetization
Broyden mixing:
rms(total) = 0.40520E+00 rms(broyden)= 0.40491E+00
rms(prec ) = 0.49807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4263
2.5598 2.5598 1.1720 1.1720 0.8245 0.7747 0.7747 0.3228 0.3228 0.3486
0.3486 0.3659 0.3210 0.2343 0.2123 0.2123 0.1688 0.1688 0.1633 0.1086
0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592
0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3702.07828049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.87293441
PAW double counting = 4453.76198071 -4417.09705745
entropy T*S EENTRO = -0.81798255
eigenvalues EBANDS = -1056.83168238
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33617432 eV
energy without entropy = -85.51819177 energy(sigma->0) = -86.06351347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) : 0.1255459E-01 (-0.7590635E-02)
number of electron 98.9999932 magnetization
augmentation part 3.3418857 magnetization
Broyden mixing:
rms(total) = 0.99047E-01 rms(broyden)= 0.98402E-01
rms(prec ) = 0.13038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4675
3.3989 2.5045 1.8210 0.9815 0.9815 0.7194 0.6276 0.6276 0.3228 0.3228
0.3493 0.3493 0.3610 0.2969 0.2666 0.2117 0.2117 0.1688 0.1688 0.1632
0.1086 0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574
0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.34723926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.83926616
PAW double counting = 4452.31020086 -4415.63363265
entropy T*S EENTRO = -0.77369349
eigenvalues EBANDS = -1057.57243478
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.32361974 eV
energy without entropy = -85.54992624 energy(sigma->0) = -86.06572190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.8886500E-02 (-0.1614001E-02)
number of electron 98.9999934 magnetization
augmentation part 3.2724298 magnetization
Broyden mixing:
rms(total) = 0.10086E+00 rms(broyden)= 0.10071E+00
rms(prec ) = 0.12359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4710
3.5643 2.4639 1.7857 0.9801 0.9801 0.7407 0.6889 0.6889 0.3228 0.3228
0.3887 0.3887 0.3448 0.3448 0.2799 0.2349 0.2121 0.2121 0.1688 0.1688
0.1632 0.1086 0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556
0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.56353780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.83018316
PAW double counting = 4453.85448922 -4417.17805687
entropy T*S EENTRO = -0.80425520
eigenvalues EBANDS = -1057.32524215
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33250624 eV
energy without entropy = -85.52825103 energy(sigma->0) = -86.06442117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1990662E-02 (-0.1142543E-02)
number of electron 98.9999933 magnetization
augmentation part 3.3166019 magnetization
Broyden mixing:
rms(total) = 0.10660E+00 rms(broyden)= 0.10650E+00
rms(prec ) = 0.13918E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
3.8502 2.5486 1.8526 0.9965 0.9965 0.9322 0.7402 0.7402 0.5161 0.5161
0.3228 0.3228 0.3457 0.3457 0.3101 0.3101 0.2500 0.2120 0.2120 0.1688
0.1688 0.1632 0.1086 0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748
0.0556 0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.28007419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.81473037
PAW double counting = 4453.43242091 -4416.75272456
entropy T*S EENTRO = -0.81834413
eigenvalues EBANDS = -1057.58441873
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33449690 eV
energy without entropy = -85.51615277 energy(sigma->0) = -86.06171552
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1139121E-02 (-0.8313821E-03)
number of electron 98.9999933 magnetization
augmentation part 3.3640478 magnetization
Broyden mixing:
rms(total) = 0.13763E+00 rms(broyden)= 0.13746E+00
rms(prec ) = 0.16865E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
4.5085 2.5256 1.8848 1.1437 1.1437 1.0037 0.7547 0.7547 0.6075 0.6075
0.3228 0.3228 0.3785 0.3439 0.3439 0.3262 0.2800 0.2577 0.2121 0.2121
0.1688 0.1688 0.1632 0.1086 0.1086 0.0917 0.0917 0.0414 0.0801 0.0801
0.0748 0.0556 0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.12089145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.80381013
PAW double counting = 4453.27206005 -4416.59047042
entropy T*S EENTRO = -0.77769296
eigenvalues EBANDS = -1057.77636480
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33563602 eV
energy without entropy = -85.55794306 energy(sigma->0) = -86.07640503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2848109E-02 (-0.9095434E-04)
number of electron 98.9999933 magnetization
augmentation part 3.3534465 magnetization
Broyden mixing:
rms(total) = 0.10658E+00 rms(broyden)= 0.10656E+00
rms(prec ) = 0.13105E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5456
5.0054 2.5450 1.9280 1.0403 1.0403 1.0381 0.8456 0.8456 0.6695 0.6695
0.4784 0.4784 0.3228 0.3228 0.3451 0.3451 0.2973 0.2973 0.2523 0.2120
0.2120 0.1688 0.1688 0.1632 0.1086 0.1086 0.0917 0.0917 0.0414 0.0801
0.0801 0.0748 0.0556 0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.05363438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79720619
PAW double counting = 4453.18298460 -4416.50111105
entropy T*S EENTRO = -0.77655170
eigenvalues EBANDS = -1057.84129121
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33848413 eV
energy without entropy = -85.56193242 energy(sigma->0) = -86.07963356
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4849328E-03 (-0.1183557E-03)
number of electron 98.9999932 magnetization
augmentation part 3.3306919 magnetization
Broyden mixing:
rms(total) = 0.47792E-01 rms(broyden)= 0.47633E-01
rms(prec ) = 0.59620E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5645
5.1852 2.5917 2.0777 1.3265 1.0680 1.0680 1.0517 0.7600 0.7600 0.5986
0.5986 0.3228 0.3228 0.4054 0.3450 0.3450 0.3698 0.3107 0.2913 0.2532
0.2120 0.2120 0.1688 0.1688 0.1632 0.1086 0.1086 0.0917 0.0917 0.0414
0.0801 0.0801 0.0748 0.0556 0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.06701618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79737164
PAW double counting = 4453.38591492 -4416.70511447
entropy T*S EENTRO = -0.79916128
eigenvalues EBANDS = -1057.80487712
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.33896906 eV
energy without entropy = -85.53980778 energy(sigma->0) = -86.07258197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1742165E-02 (-0.9435384E-04)
number of electron 98.9999933 magnetization
augmentation part 3.3051911 magnetization
Broyden mixing:
rms(total) = 0.44854E-01 rms(broyden)= 0.44802E-01
rms(prec ) = 0.56690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5870
5.4404 2.8927 2.2320 1.2650 1.2650 1.1292 1.1292 0.7697 0.7697 0.5610
0.5610 0.3228 0.3228 0.4774 0.4484 0.3980 0.3457 0.3457 0.2927 0.2927
0.2536 0.2120 0.2120 0.1688 0.1688 0.1632 0.1086 0.1086 0.0917 0.0917
0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.12917033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.80045517
PAW double counting = 4453.79835072 -4417.11978958
entropy T*S EENTRO = -0.80395353
eigenvalues EBANDS = -1057.74051710
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34071123 eV
energy without entropy = -85.53675769 energy(sigma->0) = -86.07272671
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.6043539E-03 (-0.3657598E-04)
number of electron 98.9999933 magnetization
augmentation part 3.3112114 magnetization
Broyden mixing:
rms(total) = 0.24641E-01 rms(broyden)= 0.24611E-01
rms(prec ) = 0.30654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6110
5.8820 3.0723 2.3028 1.4028 1.1285 1.1285 1.0602 1.0602 0.7497 0.7497
0.5471 0.5471 0.3228 0.3228 0.4531 0.4531 0.3457 0.3457 0.3673 0.2949
0.2949 0.2534 0.2120 0.2120 0.1688 0.1688 0.1632 0.1086 0.1086 0.0917
0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592 0.0620 0.0620
0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.11502694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.80052502
PAW double counting = 4453.82193950 -4417.14359892
entropy T*S EENTRO = -0.79552329
eigenvalues EBANDS = -1057.76354438
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34131558 eV
energy without entropy = -85.54579229 energy(sigma->0) = -86.07614115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7425690E-03 (-0.4934944E-04)
number of electron 98.9999932 magnetization
augmentation part 3.3169751 magnetization
Broyden mixing:
rms(total) = 0.17161E-01 rms(broyden)= 0.17117E-01
rms(prec ) = 0.22312E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
6.1860 3.2666 2.3754 1.7874 1.1085 1.1085 0.9960 0.9960 0.7354 0.7354
0.7009 0.5881 0.4941 0.4941 0.4577 0.3228 0.3228 0.3459 0.3459 0.3384
0.3008 0.2913 0.2535 0.2120 0.2120 0.1688 0.1688 0.1632 0.1086 0.1086
0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592 0.0620
0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.04423053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79796772
PAW double counting = 4453.62955089 -4416.95064768
entropy T*S EENTRO = -0.79408696
eigenvalues EBANDS = -1057.83452501
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34205815 eV
energy without entropy = -85.54797119 energy(sigma->0) = -86.07736249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.4363178E-03 (-0.1490157E-04)
number of electron 98.9999933 magnetization
augmentation part 3.3126066 magnetization
Broyden mixing:
rms(total) = 0.20024E-01 rms(broyden)= 0.20003E-01
rms(prec ) = 0.25684E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
6.6347 3.6822 2.3528 1.9512 1.1423 1.1423 1.0298 0.9689 0.9689 0.7617
0.7617 0.5372 0.5372 0.5740 0.3228 0.3228 0.3458 0.3458 0.3992 0.3992
0.3228 0.2953 0.2953 0.2534 0.2120 0.2120 0.1688 0.1688 0.1632 0.1086
0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574 0.0592
0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.03577340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79738426
PAW double counting = 4453.62586402 -4416.94715825
entropy T*S EENTRO = -0.79392124
eigenvalues EBANDS = -1057.84280328
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34249447 eV
energy without entropy = -85.54857323 energy(sigma->0) = -86.07785405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2783415E-03 (-0.1764589E-04)
number of electron 98.9999933 magnetization
augmentation part 3.3118294 magnetization
Broyden mixing:
rms(total) = 0.14145E-01 rms(broyden)= 0.14127E-01
rms(prec ) = 0.17405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6646
6.8933 3.7045 2.4156 2.0686 1.1529 1.1529 1.0078 0.9251 0.9251 0.7587
0.7587 0.5434 0.5434 0.5702 0.5702 0.3228 0.3228 0.4003 0.4003 0.3458
0.3458 0.3027 0.3027 0.2907 0.2534 0.2120 0.2120 0.1688 0.1688 0.1632
0.1086 0.1086 0.0917 0.0917 0.0414 0.0801 0.0801 0.0748 0.0556 0.0574
0.0592 0.0620 0.0620 0.0670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.03577341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79647117
PAW double counting = 4453.64741164 -4416.96853412
entropy T*S EENTRO = -0.79576047
eigenvalues EBANDS = -1057.84050104
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34277281 eV
energy without entropy = -85.54701234 energy(sigma->0) = -86.07751932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 124
total energy-change (2. order) :-0.1607147E-03 (-0.3485731E-05)
number of electron 98.9999933 magnetization
augmentation part 3.3160007 magnetization
Broyden mixing:
rms(total) = 0.30497E-02 rms(broyden)= 0.30342E-02
rms(prec ) = 0.38423E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6942
7.1739 3.7763 2.1687 2.1687 1.2270 1.0577 1.0577 0.7754 0.7754 0.8028
0.8028 0.6119 0.5508 0.5508 0.3550 0.3550 0.4452 0.4166 0.3017 0.3017
0.3113 0.2657 0.1832 0.1832 0.1705 0.1517 0.0129 0.0249 0.0415 0.0415
0.0797 0.0797 0.0825 0.0572 0.0632 0.0632 0.0641 0.0740 0.0708 0.0708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.01348382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79506221
PAW double counting = 4453.58069976 -4416.90143789
entropy T*S EENTRO = -0.79546167
eigenvalues EBANDS = -1057.86222552
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34293352 eV
energy without entropy = -85.54747185 energy(sigma->0) = -86.07777963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1387439E-03 (-0.1192848E-05)
number of electron 98.9999933 magnetization
augmentation part 3.3170527 magnetization
Broyden mixing:
rms(total) = 0.30150E-02 rms(broyden)= 0.30061E-02
rms(prec ) = 0.38514E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7205
7.5125 3.9255 2.3979 2.3979 1.1346 1.1346 1.0267 0.9021 0.7720 0.7720
0.8093 0.8093 0.6015 0.5570 0.5570 0.3547 0.3547 0.4331 0.3903 0.2911
0.2911 0.3114 0.2853 0.1952 0.1781 0.1781 0.1436 0.0132 0.0245 0.0416
0.0416 0.0758 0.0758 0.0852 0.0783 0.0578 0.0625 0.0625 0.0733 0.0699
0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.00708454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79459073
PAW double counting = 4453.52930472 -4416.85000465
entropy T*S EENTRO = -0.79491329
eigenvalues EBANDS = -1057.86887866
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34307227 eV
energy without entropy = -85.54815897 energy(sigma->0) = -86.07810117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.9556388E-04 (-0.1022874E-05)
number of electron 98.9999933 magnetization
augmentation part 3.3175244 magnetization
Broyden mixing:
rms(total) = 0.13174E-02 rms(broyden)= 0.13125E-02
rms(prec ) = 0.16811E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7379
7.6768 4.1973 2.4341 2.4341 1.4858 1.1069 1.1069 0.8352 0.8352 0.7715
0.7715 0.8296 0.6508 0.5640 0.5640 0.5280 0.4287 0.3547 0.3547 0.3619
0.2867 0.2867 0.3119 0.2908 0.1954 0.1787 0.1787 0.1439 0.0131 0.0244
0.0415 0.0415 0.0767 0.0767 0.0846 0.0776 0.0576 0.0624 0.0624 0.0730
0.0703 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3700.99966785
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79406641
PAW double counting = 4453.49176766 -4416.81242411
entropy T*S EENTRO = -0.79530748
eigenvalues EBANDS = -1057.87551589
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34316783 eV
energy without entropy = -85.54786035 energy(sigma->0) = -86.07806534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.5693833E-04 (-0.5506849E-06)
number of electron 98.9999933 magnetization
augmentation part 3.3175886 magnetization
Broyden mixing:
rms(total) = 0.23630E-02 rms(broyden)= 0.23601E-02
rms(prec ) = 0.29720E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7614
7.9122 4.5053 2.4920 2.4920 1.8379 1.1086 1.0664 1.0664 0.7690 0.7690
0.8188 0.8188 0.7940 0.6083 0.5553 0.5553 0.3599 0.3599 0.4272 0.4045
0.2891 0.2891 0.3251 0.3115 0.2810 0.1950 0.1790 0.1790 0.1429 0.0135
0.0238 0.0415 0.0415 0.0757 0.0757 0.0874 0.0787 0.0576 0.0625 0.0625
0.0719 0.0704 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3700.99879781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79399296
PAW double counting = 4453.47531246 -4416.79600039
entropy T*S EENTRO = -0.79525324
eigenvalues EBANDS = -1057.87639216
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34322477 eV
energy without entropy = -85.54797152 energy(sigma->0) = -86.07814035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.2431233E-04 (-0.3272484E-06)
number of electron 98.9999933 magnetization
augmentation part 3.3171026 magnetization
Broyden mixing:
rms(total) = 0.85753E-03 rms(broyden)= 0.85556E-03
rms(prec ) = 0.10875E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7880
8.0946 4.8915 2.9824 2.2877 2.0133 1.2840 1.2840 0.8696 0.8696 0.8622
0.8622 0.7670 0.7670 0.6070 0.6070 0.5560 0.5560 0.3524 0.3524 0.4259
0.3752 0.2889 0.2889 0.3141 0.3097 0.2795 0.1979 0.1776 0.1776 0.1433
0.0125 0.0255 0.0752 0.0752 0.0401 0.0427 0.0872 0.0779 0.0577 0.0626
0.0626 0.0732 0.0698 0.0640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.00087351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79400916
PAW double counting = 4453.47648407 -4416.79721493
entropy T*S EENTRO = -0.79515380
eigenvalues EBANDS = -1057.87441349
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34324908 eV
energy without entropy = -85.54809528 energy(sigma->0) = -86.07819781
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 76
total energy-change (2. order) :-0.1604441E-04 (-0.2093788E-06)
number of electron 98.9999933 magnetization
augmentation part 3.3168549 magnetization
Broyden mixing:
rms(total) = 0.87227E-03 rms(broyden)= 0.87114E-03
rms(prec ) = 0.10963E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8173
8.1447 5.0961 3.1224 2.1662 2.1662 1.1875 1.1875 0.9077 0.9077 0.6895
0.6895 0.6557 0.6557 0.6464 0.5173 0.5173 0.3963 0.3963 0.3388 0.3217
0.3217 0.3088 0.2286 0.1892 0.1325 0.1064 0.0126 0.0219 0.0268 0.0268
0.0388 0.0388 0.0797 0.0726 0.0726 0.0670 0.0670 0.0573 0.0573 0.0567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.00237821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79398606
PAW double counting = 4453.48441754 -4416.80515715
entropy T*S EENTRO = -0.79516154
eigenvalues EBANDS = -1057.87288524
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34326513 eV
energy without entropy = -85.54810358 energy(sigma->0) = -86.07821128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 68
total energy-change (2. order) :-0.6662460E-05 (-0.1022302E-06)
number of electron 98.9999933 magnetization
augmentation part 3.3168549 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.95829038
Ewald energy TEWEN = -121.95861708
-Hartree energ DENC = -3701.00332860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.79400751
PAW double counting = 4453.49096223 -4416.81170109
entropy T*S EENTRO = -0.79515005
eigenvalues EBANDS = -1057.87197521
atomic energy EATOM = 4479.85424013
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -86.34327179 eV
energy without entropy = -85.54812173 energy(sigma->0) = -86.07822177
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.6991
(the norm of the test charge is 1.0000)
1 -95.9837 2 -95.1892 3 -96.3660 4 -80.3337 5 -79.7336
6 -81.6607 7 -80.0816 8 -80.3635 9 -83.6190 10 -80.3739
11 -41.3747 12 -41.2045 13 -41.7715 14 -41.3819 15 -41.3723
16 -42.7336 17 -43.2454 18 -41.5808 19 -40.1557 20 -40.1512
21 -41.9948 22 -41.8467 23 -41.6284 24 -43.8454 25 -41.9543
26 -42.1104 27 -41.7469 28 -42.6273 29 -41.5875 30 -41.7389
31 -42.8614 32 -62.3452 33 -60.7912 34 -62.3359 35 -62.6626
36 -61.2089 37 -62.5628
E-fermi : -5.8326 XC(G=0): -2.0426 alpha+bet : -0.5389
Fermi energy: -5.8326287870
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.9272 2.00000
2 -23.0438 2.00000
3 -21.0882 2.00000
4 -20.9498 2.00000
5 -20.9207 2.00000
6 -20.7803 2.00000
7 -20.7148 2.00000
8 -16.3252 2.00000
9 -15.9192 2.00000
10 -14.8421 2.00000
11 -14.8152 2.00000
12 -14.5330 2.00000
13 -14.2094 2.00000
14 -13.7474 2.00000
15 -12.0646 2.00000
16 -12.0399 2.00000
17 -11.3953 2.00000
18 -10.5413 2.00000
19 -10.3611 2.00000
20 -10.2465 2.00000
21 -10.1571 2.00000
22 -8.8691 2.00000
23 -8.5122 2.00000
24 -8.2504 2.00000
25 -8.0777 2.00000
26 -7.9438 2.00000
27 -7.8770 2.00000
28 -7.7811 2.00000
29 -7.6560 2.00000
30 -7.2590 2.00000
31 -7.0038 2.00000
32 -6.6131 2.00000
33 -6.4940 2.00003
34 -6.3214 2.00296
35 -6.0985 2.06800
36 -6.0283 2.04542
37 -6.0173 2.03040
38 -5.9876 1.96665
39 -5.9804 1.94527
40 -5.9407 1.78298
41 -5.9208 1.67155
42 -5.9042 1.56457
43 -5.8888 1.45538
44 -5.8844 1.42245
45 -5.8817 1.40204
46 -5.8781 1.37392
47 -5.8499 1.14516
48 -5.8485 1.13385
49 -5.8463 1.11538
50 -5.8441 1.09659
51 -5.8298 0.97633
52 -5.8259 0.94344
53 -5.8123 0.82907
54 -5.8034 0.75567
55 -5.7667 0.47399
56 -5.7632 0.44996
57 -5.7541 0.38871
58 -5.7503 0.36463
59 -5.7371 0.28463
60 -5.7236 0.21249
61 -5.7171 0.18057
62 -5.6581 -0.01265
63 -5.6113 -0.06589
64 -5.3482 -0.00326
65 -5.2507 -0.00031
66 -4.9873 -0.00000
67 -4.9302 -0.00000
68 -3.9839 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.834 27.681 -0.008 -0.010 -0.001 -0.014 -0.018 -0.002
27.681 38.638 -0.011 -0.014 -0.001 -0.019 -0.025 -0.002
-0.008 -0.011 4.365 -0.006 -0.001 8.146 -0.011 -0.002
-0.010 -0.014 -0.006 4.366 -0.001 -0.011 8.148 -0.002
-0.001 -0.001 -0.001 -0.001 4.372 -0.002 -0.002 8.159
-0.014 -0.019 8.146 -0.011 -0.002 15.212 -0.020 -0.003
-0.018 -0.025 -0.011 8.148 -0.002 -0.020 15.214 -0.003
-0.002 -0.002 -0.002 -0.002 8.159 -0.003 -0.003 15.236
total augmentation occupancy for first ion, spin component: 1
1.710 -0.106 0.371 0.424 0.051 -0.110 -0.127 -0.016
-0.106 0.331 -0.474 -0.452 -0.069 0.096 0.090 0.014
0.371 -0.474 1.115 0.578 0.093 -0.160 -0.122 -0.020
0.424 -0.452 0.578 1.043 0.087 -0.124 -0.149 -0.019
0.051 -0.069 0.093 0.087 0.464 -0.020 -0.018 -0.034
-0.110 0.096 -0.160 -0.124 -0.020 0.034 0.031 0.005
-0.127 0.090 -0.122 -0.149 -0.018 0.031 0.032 0.005
-0.016 0.014 -0.020 -0.019 -0.034 0.005 0.005 0.003
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.95829 7.95829 7.95829
Ewald -200.83479 255.30754 -176.43553 156.21006 11.03458 195.21837
Hartree 998.08415 1522.86241 1180.06973 39.57258 -16.69446 110.46011
E(xc) -363.69703 -364.08691 -364.58112 0.49484 -0.18168 0.30048
Local -1843.86238 -2869.65042 -2095.60910 -185.49874 17.75316 -288.62452
n-local -53.82635 -51.28077 -54.81277 -5.72203 4.99045 2.21807
augment 20.20685 21.56300 23.26876 0.11795 -0.62015 -1.63323
Kinetic 1404.79624 1447.71989 1456.63309 -2.61750 -15.92084 -17.94829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -31.1750261 -29.6069666 -23.5086606 2.5571695 0.3610557 -0.0090108
in kB -11.0995378 -10.5412468 -8.3700096 0.9104531 0.1285500 -0.0032082
external PRESSURE = -10.0035981 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.112E+02 0.618E+02 0.175E+02 -.114E+02 -.630E+02 -.174E+02 0.973E+00 0.621E+01 0.443E+01 0.155E-03 -.796E-03 0.528E-03
0.794E+01 0.162E+02 -.329E+02 -.751E+01 -.156E+02 0.326E+02 0.479E+00 0.920E+00 -.177E+01 -.260E-03 -.123E-02 0.154E-02
-.281E+02 0.427E+02 -.544E+01 0.297E+02 -.462E+02 0.490E+01 -.169E+01 0.369E+01 0.680E+00 0.189E-03 0.231E-03 -.388E-03
-.514E+02 -.144E+02 -.303E+01 0.525E+02 0.153E+02 0.273E+01 -.209E+01 -.583E+00 -.260E+00 0.326E-02 -.503E-03 0.158E-02
0.816E+01 -.384E+02 -.662E+02 -.574E+01 0.501E+02 0.771E+02 -.334E+01 -.164E+02 -.155E+02 0.119E-02 0.491E-03 0.125E-02
0.751E+02 0.369E+02 0.794E+01 -.914E+02 -.425E+02 -.113E+02 0.245E+02 0.860E+01 0.392E+01 -.764E-03 0.128E-02 0.382E-03
-.642E+00 -.209E+02 -.616E+00 0.692E+00 0.207E+02 0.644E+00 -.590E-01 0.185E+00 -.361E-01 0.860E-04 -.820E-05 0.486E-03
-.404E+02 0.111E+02 0.147E+01 0.454E+02 -.136E+02 -.105E+00 -.760E+01 0.367E+01 -.180E+01 -.805E-03 -.234E-02 -.920E-03
-.145E+03 -.967E+02 -.670E+02 0.203E+03 0.136E+03 0.892E+02 -.505E+02 -.341E+02 -.194E+02 -.595E-03 -.186E-02 -.240E-03
0.621E+02 -.292E+02 0.371E+02 -.625E+02 0.296E+02 -.375E+02 0.130E+01 -.804E+00 0.110E+01 -.111E-02 0.323E-02 -.259E-02
0.233E+01 -.768E+01 0.235E+02 -.725E+00 0.104E+02 -.269E+02 -.169E+01 -.299E+01 0.351E+01 0.230E-03 -.641E-03 -.153E-03
0.256E+01 -.400E+01 -.570E+01 -.216E+01 0.357E+01 0.557E+01 0.543E-01 -.727E-01 -.752E-01 0.411E-05 0.173E-03 0.306E-04
0.346E+01 0.242E+00 0.357E+01 -.334E+01 -.249E+00 -.364E+01 -.654E-02 -.392E-01 0.508E-03 -.907E-04 -.455E-04 -.462E-04
-.213E+01 -.213E+02 0.940E+01 0.205E+01 0.194E+02 -.855E+01 -.626E-01 -.148E+01 0.573E+00 0.100E-03 0.296E-03 -.195E-03
0.174E+02 0.168E+02 -.924E+01 -.191E+02 -.196E+02 0.126E+02 0.177E+01 0.286E+01 -.361E+01 0.370E-03 -.604E-03 -.280E-03
0.624E+01 0.101E+02 0.245E+01 -.825E+01 -.917E+01 -.373E+01 0.952E+00 0.986E-01 0.297E+00 0.291E-04 0.730E-04 -.833E-04
0.465E+01 -.156E+02 0.370E+02 -.476E+01 0.177E+02 -.411E+02 0.145E+00 -.244E+01 0.445E+01 0.155E-03 -.121E-02 0.186E-02
-.135E+01 0.888E+00 0.581E+01 0.144E+01 -.838E+00 -.568E+01 0.272E-01 0.673E-02 0.372E-01 0.171E-03 0.729E-04 0.236E-03
-.803E+01 0.177E+02 0.334E+01 0.109E+02 -.217E+02 -.543E+01 -.271E+01 0.383E+01 0.199E+01 0.405E-04 0.772E-03 0.151E-03
0.136E+02 -.113E+02 -.111E+02 -.164E+02 0.154E+02 0.132E+02 0.272E+01 -.390E+01 -.196E+01 0.151E-03 0.102E-02 0.152E-03
-.762E+01 -.420E+01 -.209E+01 0.747E+01 0.397E+01 0.200E+01 0.157E-01 0.799E-02 -.797E-04 0.142E-03 0.195E-03 0.136E-03
-.675E+01 0.367E+01 -.631E+01 0.691E+01 -.373E+01 0.608E+01 -.296E-01 0.177E-01 0.214E-01 -.116E-03 -.110E-03 0.102E-03
-.214E+02 0.108E+02 0.845E+01 0.200E+02 -.100E+02 -.794E+01 -.163E+01 0.920E+00 0.651E+00 -.161E-02 0.978E-03 0.680E-03
-.424E+02 -.781E+01 -.250E+02 0.442E+02 0.718E+01 0.269E+02 -.360E+01 -.399E+00 -.228E+01 0.341E-03 0.240E-03 -.220E-04
0.123E+02 -.330E+01 -.528E+01 -.120E+02 0.325E+01 0.522E+01 -.575E-01 -.277E-01 -.123E-01 -.159E-03 0.120E-03 0.142E-03
-.106E+02 -.160E+02 -.131E+02 0.111E+02 0.185E+02 0.142E+02 -.555E+00 -.258E+01 -.120E+01 0.511E-04 0.208E-03 -.115E-03
0.409E+01 -.119E+00 0.914E+00 -.406E+01 0.942E-01 -.900E+00 -.199E-01 0.288E-01 -.511E-02 0.774E-04 -.253E-03 0.306E-03
0.133E+02 -.548E+01 0.865E+01 -.111E+02 0.475E+01 -.804E+01 0.320E+00 -.125E+00 0.972E-01 -.693E-03 -.281E-03 -.232E-03
0.941E+01 0.412E+01 -.270E+01 -.939E+01 -.413E+01 0.269E+01 0.180E-01 0.562E-02 -.135E-01 0.194E-03 -.149E-03 -.184E-03
-.378E+00 0.358E+01 0.313E+00 0.269E+00 -.354E+01 -.237E+00 0.352E-03 -.643E-02 -.958E-02 0.349E-04 -.113E-03 -.459E-04
0.538E+01 0.121E+02 0.591E+01 -.495E+01 -.120E+02 -.529E+01 0.611E+00 -.527E+00 0.502E+00 0.468E-04 0.775E-04 -.521E-04
-.807E+02 -.565E+02 0.118E+02 0.769E+02 0.642E+02 -.212E+02 -.233E+01 -.104E+02 0.922E+01 0.786E-03 0.777E-03 0.318E-03
-.263E+02 -.288E+02 0.399E+02 0.292E+02 0.334E+02 -.459E+02 -.377E+01 -.608E+01 0.814E+01 0.353E-03 -.145E-03 0.178E-05
0.110E+02 0.153E+02 -.120E+02 -.105E+02 -.233E+02 0.276E+02 -.523E+00 0.820E+01 -.159E+02 0.239E-03 0.982E-03 -.191E-02
0.697E+01 0.158E+02 -.262E+01 -.693E+01 -.246E+02 0.591E+01 -.419E+00 0.127E+02 -.460E+01 0.429E-03 -.480E-03 -.267E-03
0.220E+03 0.137E+03 0.703E+02 -.249E+03 -.157E+03 -.816E+02 0.223E+02 0.150E+02 0.868E+01 -.250E-03 -.120E-02 -.379E-03
-.831E+01 -.122E+02 0.433E+00 -.997E-01 0.173E+02 0.346E+01 0.113E+02 -.681E+01 -.521E+01 0.188E-03 0.306E-03 0.473E-03
-----------------------------------------------------------------------------------------------
0.152E+02 0.229E+02 0.254E+02 0.187E-13 -.462E-13 -.728E-13 -.152E+02 -.229E+02 -.254E+02 0.256E-02 -.449E-03 0.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
2.93931 11.36035 8.23037 0.743824 5.032260 4.460831
10.44607 4.23027 9.10825 0.911223 1.485844 -2.136067
11.98830 10.14903 13.15164 -0.130159 0.199569 0.136128
3.57874 13.78286 5.44013 -0.989041 0.329474 -0.553521
3.16133 12.82296 9.66785 -0.928648 -4.770172 -4.580477
9.22794 13.75203 11.34063 8.176673 3.018175 0.548312
5.70432 2.60751 13.53431 -0.008681 0.011711 -0.007420
6.84073 7.00273 2.30868 -2.523921 1.158668 -0.431670
1.67338 9.32142 4.89780 7.143832 4.785400 2.801602
1.49927 14.90056 3.85465 0.913476 -0.482061 0.706439
0.03134 6.99898 2.47966 -0.088933 -0.221389 0.115596
13.43048 11.34282 2.03191 0.457222 -0.506516 -0.213484
2.30356 10.44507 14.66084 0.108872 -0.046123 -0.062570
15.99411 10.78064 0.77279 -0.134778 -3.420563 1.423771
19.76417 6.54697 3.02867 0.054250 0.079523 -0.233821
10.55340 10.62479 12.38463 -1.066063 1.052690 -0.975755
1.67912 4.49139 1.57127 0.030967 -0.289444 0.355704
12.49107 14.54877 6.20115 0.120245 0.057305 0.169544
5.74534 13.93210 12.84942 0.112489 -0.181247 -0.093665
5.34961 14.49423 13.13654 -0.102484 0.195322 0.090657
8.32622 10.03354 3.61600 -0.138476 -0.219431 -0.082093
5.10837 7.99501 5.35463 0.127825 -0.043345 -0.208240
16.05845 14.97747 8.96571 -3.058367 1.748306 1.163732
11.70491 14.63319 12.02624 -1.815526 -1.028211 -0.464047
0.07366 13.54331 10.34827 0.228978 -0.078650 -0.076142
12.27957 11.53296 13.75801 -0.058777 -0.078461 -0.161041
2.61436 5.49358 10.96155 0.013084 0.003405 0.008709
4.89261 7.69921 1.75652 2.534306 -0.860359 0.703682
17.69578 5.48224 4.31735 0.036880 -0.005788 -0.021002
5.51210 9.25101 12.53420 -0.108492 0.031644 0.065967
9.75171 11.42362 11.70477 1.050296 -0.404027 1.123004
10.71301 14.60818 11.34018 -6.105241 -2.685028 -0.099999
11.12247 5.34827 7.56678 -0.922942 -1.542230 2.153321
1.71420 3.93569 2.58824 -0.042264 0.244590 -0.307795
15.89789 9.28774 1.40687 -0.379595 3.885635 -1.321713
0.82077 8.74734 4.56422 -7.094339 -4.659198 -2.676629
14.79967 0.69642 9.45964 2.932285 -1.797279 -1.319851
-----------------------------------------------------------------------------------
total drift: -0.006337 -0.005977 0.013651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -86.3432717875 eV
energy without entropy= -85.5481217345 energy(sigma->0) = -86.07822177
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.4 %
volume of typ 2: 0.3 %
volume of typ 3: 0.1 %
volume of typ 4: 0.3 %
total charge
# of ion s p d tot
------------------------------------------
1 0.931 0.451 0.020 1.402
2 0.902 0.580 0.025 1.507
3 0.896 0.615 0.039 1.549
4 1.332 2.490 0.000 3.823
5 1.314 2.572 0.002 3.888
6 1.328 2.526 0.003 3.858
7 1.329 2.508 0.000 3.837
8 1.331 2.492 0.000 3.823
9 1.312 2.954 0.036 4.302
10 1.334 2.485 0.000 3.819
11 0.156 0.001 0.000 0.157
12 0.098 0.000 0.000 0.098
13 0.096 0.000 0.000 0.096
14 0.109 0.000 0.000 0.109
15 0.154 0.001 0.000 0.156
16 0.128 0.001 0.000 0.128
17 0.156 0.002 0.000 0.158
18 0.097 0.000 0.000 0.097
19 0.159 0.001 0.000 0.160
20 0.157 0.001 0.000 0.158
21 0.093 0.000 0.000 0.093
22 0.095 0.000 0.000 0.095
23 0.114 0.000 0.000 0.114
24 0.137 0.002 0.000 0.139
25 0.094 0.000 0.000 0.094
26 0.145 0.001 0.000 0.145
27 0.096 0.000 0.000 0.096
28 0.083 0.000 0.000 0.083
29 0.098 0.000 0.000 0.098
30 0.096 0.000 0.000 0.096
31 0.094 0.000 0.000 0.094
32 0.772 0.968 0.008 1.748
33 0.841 0.901 0.003 1.746
34 0.868 0.879 0.007 1.754
35 0.885 0.771 0.001 1.658
36 0.850 1.321 0.095 2.266
37 0.876 0.800 0.002 1.678
--------------------------------------------------
tot 19.56 25.32 0.24 45.12
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
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 286.755
User time (sec): 272.967
System time (sec): 13.788
Elapsed time (sec): 287.261
Maximum memory used (kb): 351000.
Average memory used (kb): N/A
Minor page faults: 174309
Major page faults: 0
Voluntary context switches: 95