vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.08.30 22:58:50
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 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 = 200
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.32 0.73
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 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 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
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 = 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 = 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
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 H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.911 0.521 0.106- 19 2.34 14 2.35 3 2.35
2 0.869 0.242 0.432- 20 2.34 4 2.34 13 2.36
3 0.147 0.459 0.186- 8 2.30 17 2.31 1 2.35 7 2.48
4 0.119 0.288 0.341- 18 2.25 7 2.33 2 2.34 8 2.54
5 0.835 0.332 0.029- 23 2.33 14 2.35 7 2.35 10 2.37
6 0.953 0.423 0.513- 24 2.34 8 2.35 13 2.36 11 2.42
7 0.093 0.337 0.146- 4 2.33 21 2.33 5 2.35 3 2.48
8 0.191 0.413 0.379- 3 2.30 6 2.35 22 2.36 4 2.54
9 0.825 0.548 0.537- 27 2.35 11 2.36 24 2.61
10 0.783 0.246 0.879- 28 2.34 5 2.37 12 2.40 31 2.50
11 0.073 0.510 0.646- 25 2.36 9 2.36 16 2.37 6 2.42
12 0.033 0.210 0.763- 26 2.34 10 2.40 15 2.53
13 0.906 0.315 0.603- 31 2.32 2 2.36 6 2.36 15 2.40
14 0.870 0.441 0.948- 16 2.33 32 2.33 1 2.35 5 2.35
15 0.158 0.328 0.732- 29 2.34 16 2.38 13 2.40 26 2.46 12 2.53
16 0.113 0.438 0.819- 14 2.33 30 2.35 11 2.37 15 2.38
17 0.414 0.497 0.118- 19 2.21 3 2.31 30 2.31
18 0.374 0.261 0.431- 4 2.25 29 2.29 20 2.31
19 0.669 0.472 0.201- 17 2.21 24 2.27 1 2.34 23 2.66
20 0.633 0.301 0.349- 18 2.31 23 2.32 2 2.34
21 0.341 0.329 0.023- 7 2.33 23 2.36 26 2.37 30 2.37
22 0.434 0.435 0.506- 24 2.31 8 2.36 25 2.39 29 2.41
23 0.587 0.343 0.152- 20 2.32 5 2.33 21 2.36 19 2.66
24 0.697 0.450 0.406- 19 2.27 22 2.31 6 2.34 9 2.61
25 0.345 0.547 0.570- 35 0.98 11 2.36 27 2.39 22 2.39
26 0.280 0.243 0.876- 12 2.34 21 2.37 28 2.39 15 2.46
27 0.607 0.531 0.686- 32 2.33 9 2.35 25 2.39
28 0.539 0.212 0.765- 10 2.34 26 2.39 31 2.52
29 0.406 0.326 0.606- 18 2.29 15 2.34 31 2.36 22 2.41
30 0.371 0.439 0.936- 17 2.31 32 2.32 16 2.35 21 2.37
31 0.661 0.329 0.727- 13 2.32 29 2.36 32 2.37 10 2.50 28 2.52
32 0.626 0.438 0.819- 30 2.32 14 2.33 27 2.33 31 2.37
33 0.642 0.648 0.720-
34 0.560 0.666 0.484-
35 0.392 0.592 0.557- 25 0.98
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 2.5659458966
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 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 orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall 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 : 1632.9616
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
position of ions in fractional coordinates (direct lattice)
0.910776490 0.521422690 0.105505440
0.869284270 0.241623950 0.432406230
0.146740520 0.459309240 0.186465390
0.118882410 0.288406570 0.340836190
0.834630170 0.331612240 0.029431960
0.952848440 0.422773910 0.513339650
0.093262960 0.337049490 0.146015390
0.191429440 0.412543460 0.378759900
0.825336210 0.548461870 0.537383160
0.782899460 0.246320100 0.879034640
0.072780530 0.509838940 0.646045100
0.033126210 0.210007310 0.762757410
0.906017750 0.314731560 0.602771080
0.869709470 0.441300280 0.947825350
0.157913920 0.327678870 0.732322950
0.113264300 0.437700460 0.819308600
0.414365270 0.497427920 0.118269240
0.374428480 0.261432250 0.431200570
0.668609410 0.471519370 0.201205330
0.632755190 0.300804660 0.348629980
0.340970270 0.328798310 0.022773360
0.433526740 0.435140640 0.506232270
0.586736030 0.342975020 0.151776360
0.696673650 0.449529730 0.405680100
0.345142260 0.546555050 0.569915450
0.280027400 0.242852420 0.875718930
0.606797030 0.530812040 0.686444620
0.538557890 0.212187460 0.765220600
0.405762830 0.326179750 0.605821150
0.371487450 0.438697270 0.935654150
0.661472210 0.329080320 0.726860990
0.626146940 0.437710830 0.819218150
0.641596400 0.648429950 0.719997610
0.559665580 0.665659420 0.484418030
0.391836660 0.592098780 0.556646860
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.050856681 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 104
number of dos NEDOS = 301 number of ions NIONS = 35
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 207360
max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445
dimension x,y,z NGX = 40 NGY = 96 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108
support grid NGXF= 80 NGYF= 192 NGZF= 108
ions per type = 32 2 1
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; 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
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= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 1.00 16.00
Ionic Valenz
ZVAL = 4.00 1.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 136.0000 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
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 = 0.24E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 46.66 314.85
Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122
Thomas-Fermi vector in A = 1.802956
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
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
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser 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
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
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
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 36
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 : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.91077649 0.52142269 0.10550544
0.86928427 0.24162395 0.43240623
0.14674052 0.45930924 0.18646539
0.11888241 0.28840657 0.34083619
0.83463017 0.33161224 0.02943196
0.95284844 0.42277391 0.51333965
0.09326296 0.33704949 0.14601539
0.19142944 0.41254346 0.37875990
0.82533621 0.54846187 0.53738316
0.78289946 0.24632010 0.87903464
0.07278053 0.50983894 0.64604510
0.03312621 0.21000731 0.76275741
0.90601775 0.31473156 0.60277108
0.86970947 0.44130028 0.94782535
0.15791392 0.32767887 0.73232295
0.11326430 0.43770046 0.81930860
0.41436527 0.49742792 0.11826924
0.37442848 0.26143225 0.43120057
0.66860941 0.47151937 0.20120533
0.63275519 0.30080466 0.34862998
0.34097027 0.32879831 0.02277336
0.43352674 0.43514064 0.50623227
0.58673603 0.34297502 0.15177636
0.69667365 0.44952973 0.40568010
0.34514226 0.54655505 0.56991545
0.28002740 0.24285242 0.87571893
0.60679703 0.53081204 0.68644462
0.53855789 0.21218746 0.76522060
0.40576283 0.32617975 0.60582115
0.37148745 0.43869727 0.93565415
0.66147221 0.32908032 0.72686099
0.62614694 0.43771083 0.81921815
0.64159640 0.64842995 0.71999761
0.55966558 0.66565942 0.48441803
0.39183666 0.59209878 0.55664686
position of ions in cartesian coordinates (Angst):
6.97937132 10.25278650 1.14338988
6.66141229 4.75107589 4.68609874
1.12448728 9.03144352 2.02077391
0.91100780 5.67096723 3.69373041
6.39585446 6.52052464 0.31896180
7.30177288 8.31304567 5.56319526
0.71468339 6.62743783 1.58240675
1.46694294 8.11188331 4.10471951
6.32463391 10.78446060 5.82376102
5.99943685 4.84341676 9.52632694
0.55772448 10.02501406 7.00135872
0.25384946 4.12939474 8.26620037
6.94290462 6.18859814 6.53238691
6.66467064 8.67733154 10.27182975
1.21011016 6.44318239 7.93637421
0.86795566 8.60654792 8.87906032
3.17532250 9.78097493 1.28171450
2.86928289 5.14056847 4.67303269
5.12362077 9.27153252 2.18051447
4.84886630 5.91475211 3.77819374
2.61288928 6.46519405 0.24680082
3.32215876 8.55621392 5.48617073
4.49621687 6.74395212 1.64483988
5.33867985 8.83914803 4.39646072
2.64485965 10.74696660 6.17632191
2.14587797 4.77523142 9.49039373
4.64994632 10.43741022 7.43917882
4.12702297 4.17226324 8.29289460
3.10940114 6.41370504 6.56544132
2.84674548 8.62614829 10.13992729
5.06892769 6.47073924 7.87718153
4.79822662 8.60675182 8.87808009
4.91661737 12.75014295 7.80280130
4.28877331 13.08892774 5.24976414
3.00268351 11.64249752 6.03252675
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632
maximum and minimum number of plane-waves per node : 29735 29568
maximum number of plane-waves: 29735
maximum index in each direction:
IXMAX= 12 IYMAX= 32 IZMAX= 17
IXMIN= -12 IYMIN= -32 IZMIN= -18
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 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 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 655280. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 3178. kBytes
fftplans : 57504. kBytes
grid : 164904. kBytes
one-center: 215. kBytes
wavefun : 399479. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 65 NGZ = 35
(NGX = 80 NGY =192 NGZ =108)
gives a total of 56875 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 136.0000000 magnetization 35.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1372
Maximum index for augmentation-charges 4137 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.151
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 4x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) : 0.6663634E+03 (-0.3910425E+04)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12186.36838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.66379620
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.01510692
eigenvalues EBANDS = -200.51640439
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 666.36343152 eV
energy without entropy = 666.37853843 energy(sigma->0) = 666.36846715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) :-0.7266604E+03 (-0.6891276E+03)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12186.36838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.66379620
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = 0.00127234
eigenvalues EBANDS = -927.19319909
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -60.29698393 eV
energy without entropy = -60.29825626 energy(sigma->0) = -60.29740804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8763468E+02 (-0.8596773E+02)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12186.36838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.66379620
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00299524
eigenvalues EBANDS = -1014.82361326
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -147.93166568 eV
energy without entropy = -147.92867044 energy(sigma->0) = -147.93066726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.3165489E+01 (-0.3149521E+01)
number of electron 136.0000000 magnetization 35.0000000
augmentation part 136.0000000 magnetization 35.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12186.36838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.66379620
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00182599
eigenvalues EBANDS = -1017.99027109
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.09715425 eV
energy without entropy = -151.09532826 energy(sigma->0) = -151.09654559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) :-0.1217859E+00 (-0.1217266E+00)
number of electron 136.0000028 magnetization 30.6030059
augmentation part -6.7453865 magnetization 25.2586867
Broyden mixing:
rms(total) = 0.55297E+01 rms(broyden)= 0.55289E+01
rms(prec ) = 0.56243E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12186.36838080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -264.66379620
PAW double counting = 3167.08814863 -2605.71786812
entropy T*S EENTRO = -0.00189428
eigenvalues EBANDS = -1018.11198869
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -151.21894014 eV
energy without entropy = -151.21704586 energy(sigma->0) = -151.21830872
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3327708E+02 (-0.7240214E+01)
number of electron 136.0000020 magnetization 24.3945957
augmentation part -6.9538485 magnetization 18.3341541
Broyden mixing:
rms(total) = 0.30040E+01 rms(broyden)= 0.30038E+01
rms(prec ) = 0.30395E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
1.4567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12304.78465301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.48274092
PAW double counting = 8650.23055641 -8091.82435543
entropy T*S EENTRO = -0.00207443
eigenvalues EBANDS = -882.63542874
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -117.94185680 eV
energy without entropy = -117.93978237 energy(sigma->0) = -117.94116532
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4087847E+01 (-0.2939571E+01)
number of electron 136.0000016 magnetization 21.7531158
augmentation part -7.0319628 magnetization 15.4932535
Broyden mixing:
rms(total) = 0.11793E+01 rms(broyden)= 0.11791E+01
rms(prec ) = 0.12098E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2675
0.7296 1.8054
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12406.52092581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -237.93947310
PAW double counting = 19308.30330285 -18752.06542744
entropy T*S EENTRO = 0.00753098
eigenvalues EBANDS = -782.19585696
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -113.85401017 eV
energy without entropy = -113.86154115 energy(sigma->0) = -113.85652050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1710226E+01 (-0.4629693E+00)
number of electron 136.0000017 magnetization 19.1155020
augmentation part -7.0309286 magnetization 13.0090543
Broyden mixing:
rms(total) = 0.75076E+00 rms(broyden)= 0.75072E+00
rms(prec ) = 0.76580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1844
1.7305 1.1998 0.6228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12418.53876375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -239.28539720
PAW double counting = 21442.64465579 -20886.63768283
entropy T*S EENTRO = 0.00354052
eigenvalues EBANDS = -770.30742772
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.56423588 eV
energy without entropy = -115.56777640 energy(sigma->0) = -115.56541605
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3355084E+01 (-0.3880118E+00)
number of electron 136.0000019 magnetization 16.5591077
augmentation part -6.9472912 magnetization 10.9766354
Broyden mixing:
rms(total) = 0.55169E+00 rms(broyden)= 0.55160E+00
rms(prec ) = 0.56127E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1863
1.8571 1.2897 0.9827 0.6158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12426.25816751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -241.31864315
PAW double counting = 21753.80927359 -21197.68425133
entropy T*S EENTRO = 0.00272799
eigenvalues EBANDS = -764.02709871
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -118.91931980 eV
energy without entropy = -118.92204780 energy(sigma->0) = -118.92022914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3098348E+01 (-0.1111646E+00)
number of electron 136.0000018 magnetization 11.8137025
augmentation part -6.9177049 magnetization 6.5907210
Broyden mixing:
rms(total) = 0.44288E+00 rms(broyden)= 0.44287E+00
rms(prec ) = 0.44699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.5681 1.2283 1.2283 0.8030 0.6136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12446.32677809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -242.32474142
PAW double counting = 22495.80102316 -21939.94586662
entropy T*S EENTRO = -0.00263981
eigenvalues EBANDS = -745.77550420
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -122.01766765 eV
energy without entropy = -122.01502785 energy(sigma->0) = -122.01678772
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6547803E+01 (-0.3817100E+00)
number of electron 136.0000017 magnetization 9.0275752
augmentation part -6.9222656 magnetization 4.7325915
Broyden mixing:
rms(total) = 0.33586E+00 rms(broyden)= 0.33581E+00
rms(prec ) = 0.34476E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3666
3.2860 1.3449 1.1302 1.1302 0.6541 0.6541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12474.49827471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -245.22320099
PAW double counting = 23939.71713082 -23384.02755115
entropy T*S EENTRO = -0.00627023
eigenvalues EBANDS = -721.08414338
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -128.56547032 eV
energy without entropy = -128.55920009 energy(sigma->0) = -128.56338025
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.4782232E+01 (-0.2911213E+00)
number of electron 136.0000017 magnetization 6.0074839
augmentation part -6.9186833 magnetization 2.4159866
Broyden mixing:
rms(total) = 0.26153E+00 rms(broyden)= 0.26152E+00
rms(prec ) = 0.27014E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5397
3.9115 2.4988 1.1575 1.1575 0.8013 0.6632 0.5882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12474.17330957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -248.35978054
PAW double counting = 23551.52840479 -22995.61962528
entropy T*S EENTRO = 0.01562941
eigenvalues EBANDS = -723.29586010
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -133.34770197 eV
energy without entropy = -133.36333138 energy(sigma->0) = -133.35291178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.5113465E+01 (-0.5420976E+00)
number of electron 136.0000019 magnetization 5.1452168
augmentation part -6.8836985 magnetization 2.0828751
Broyden mixing:
rms(total) = 0.17169E+00 rms(broyden)= 0.17161E+00
rms(prec ) = 0.18786E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5768
5.0896 2.3838 1.0749 1.0749 0.9026 0.9026 0.5742 0.6118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12461.88552600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.13305196
PAW double counting = 22303.36914150 -21747.05993020
entropy T*S EENTRO = 0.02607417
eigenvalues EBANDS = -737.33471366
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.46116683 eV
energy without entropy = -138.48724100 energy(sigma->0) = -138.46985822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.1469490E+01 (-0.1272078E+00)
number of electron 136.0000018 magnetization 4.9077301
augmentation part -6.8620428 magnetization 1.9732680
Broyden mixing:
rms(total) = 0.14818E+00 rms(broyden)= 0.14815E+00
rms(prec ) = 0.17042E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5186
5.3337 2.4320 1.1396 1.1396 0.9334 0.9334 0.6103 0.6103 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12461.20720060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -252.85784725
PAW double counting = 22515.87561494 -21959.62136522
entropy T*S EENTRO = 0.02108998
eigenvalues EBANDS = -738.69778780
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.93065664 eV
energy without entropy = -139.95174661 energy(sigma->0) = -139.93768663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5449721E+00 (-0.3531618E-01)
number of electron 136.0000018 magnetization 4.4785938
augmentation part -6.8749665 magnetization 1.6215788
Broyden mixing:
rms(total) = 0.11771E+00 rms(broyden)= 0.11769E+00
rms(prec ) = 0.14154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
5.3314 2.5475 1.2078 1.2078 0.8286 0.8286 0.8393 0.8393 0.5934 0.5934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12455.52956191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.28191879
PAW double counting = 22578.77322635 -22022.51769232
entropy T*S EENTRO = 0.01778249
eigenvalues EBANDS = -744.49430382
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.47562870 eV
energy without entropy = -140.49341118 energy(sigma->0) = -140.48155619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5563773E+00 (-0.3737925E-01)
number of electron 136.0000018 magnetization 3.6672272
augmentation part -6.8798953 magnetization 0.9451102
Broyden mixing:
rms(total) = 0.96942E-01 rms(broyden)= 0.96925E-01
rms(prec ) = 0.11807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5888
5.7238 2.0920 1.9646 1.9646 0.9385 0.9385 0.9625 0.9625 0.7217 0.6041
0.6041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12445.28210979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -253.87000795
PAW double counting = 22427.41363710 -21871.11158129
entropy T*S EENTRO = 0.01287520
eigenvalues EBANDS = -754.75165859
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.03200601 eV
energy without entropy = -141.04488121 energy(sigma->0) = -141.03629774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5697074E+00 (-0.6611387E-01)
number of electron 136.0000018 magnetization 3.1889670
augmentation part -6.8883646 magnetization 0.6971040
Broyden mixing:
rms(total) = 0.79904E-01 rms(broyden)= 0.79835E-01
rms(prec ) = 0.86384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6400
6.6232 2.3699 2.3699 1.6980 1.3808 0.9544 0.9544 0.7366 0.7366 0.6452
0.6452 0.5655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12430.03315867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.48577200
PAW double counting = 22480.88790532 -21924.58863504
entropy T*S EENTRO = 0.00486662
eigenvalues EBANDS = -769.94375897
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.60171343 eV
energy without entropy = -141.60658006 energy(sigma->0) = -141.60333564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1754412E+00 (-0.2383152E-01)
number of electron 136.0000018 magnetization 3.1681203
augmentation part -6.9003965 magnetization 0.8253641
Broyden mixing:
rms(total) = 0.74683E-01 rms(broyden)= 0.74638E-01
rms(prec ) = 0.82256E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5161
6.6242 2.3383 2.3383 1.7245 1.3840 0.9542 0.9542 0.7273 0.7273 0.6490
0.6490 0.5593 0.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12424.23943882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.74202083
PAW double counting = 22491.34297543 -21935.03898873
entropy T*S EENTRO = -0.00063592
eigenvalues EBANDS = -775.65588507
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.77715463 eV
energy without entropy = -141.77651871 energy(sigma->0) = -141.77694266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3655229E-01 (-0.1149347E-02)
number of electron 136.0000018 magnetization 2.8978981
augmentation part -6.9005151 magnetization 0.5652540
Broyden mixing:
rms(total) = 0.58751E-01 rms(broyden)= 0.58748E-01
rms(prec ) = 0.64544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5770
6.8260 2.5866 2.3297 2.3297 0.8109 0.8109 0.9728 0.9728 1.1179 0.7414
0.6813 0.6813 0.6281 0.5893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12425.09179317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -254.78025993
PAW double counting = 22481.18590314 -21924.88647764
entropy T*S EENTRO = -0.00066330
eigenvalues EBANDS = -774.79725533
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.81370692 eV
energy without entropy = -141.81304361 energy(sigma->0) = -141.81348582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2180323E+00 (-0.3616148E-02)
number of electron 136.0000018 magnetization 2.4454272
augmentation part -6.9006212 magnetization 0.2415570
Broyden mixing:
rms(total) = 0.42916E-01 rms(broyden)= 0.42911E-01
rms(prec ) = 0.47529E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
7.4225 2.6680 2.2950 2.2950 1.1385 1.1385 1.1559 0.8017 0.8017 0.8111
0.8111 0.6309 0.6309 0.5933 0.5933
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12420.40972918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.10893091
PAW double counting = 22328.43540994 -21772.13806456
entropy T*S EENTRO = -0.00497810
eigenvalues EBANDS = -779.36228569
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.03173920 eV
energy without entropy = -142.02676110 energy(sigma->0) = -142.03007983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.2529238E+00 (-0.5528649E-02)
number of electron 136.0000018 magnetization 2.2369163
augmentation part -6.8984917 magnetization 0.2402490
Broyden mixing:
rms(total) = 0.33213E-01 rms(broyden)= 0.33199E-01
rms(prec ) = 0.38921E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6481
8.1531 3.0266 3.0266 1.7783 1.7783 1.0253 1.0253 0.7435 0.7435 0.9486
0.9486 0.6726 0.6726 0.5884 0.6194 0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12415.35186688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.47363074
PAW double counting = 22280.99098299 -21724.71674610
entropy T*S EENTRO = -0.01067024
eigenvalues EBANDS = -784.27957138
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.28466304 eV
energy without entropy = -142.27399280 energy(sigma->0) = -142.28110629
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.7924048E-01 (-0.1227342E-02)
number of electron 136.0000018 magnetization 2.1217816
augmentation part -6.8989399 magnetization 0.2133316
Broyden mixing:
rms(total) = 0.23414E-01 rms(broyden)= 0.23407E-01
rms(prec ) = 0.27085E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6164
8.3539 3.1464 3.1464 1.5773 1.5773 1.1044 1.1044 1.0436 1.0436 0.7466
0.7466 0.6858 0.6858 0.7368 0.5972 0.5916 0.5916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12413.02677546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.57021328
PAW double counting = 22361.22982581 -21804.96856786
entropy T*S EENTRO = -0.01330106
eigenvalues EBANDS = -786.57171099
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.36390352 eV
energy without entropy = -142.35060246 energy(sigma->0) = -142.35946983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.4711409E-01 (-0.6437322E-03)
number of electron 136.0000018 magnetization 1.9482207
augmentation part -6.9015381 magnetization 0.0977892
Broyden mixing:
rms(total) = 0.12620E-01 rms(broyden)= 0.12612E-01
rms(prec ) = 0.14481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6592
8.6950 3.3498 3.3498 1.8834 1.5406 1.5406 1.0624 1.0624 1.1922 0.7844
0.7844 0.7714 0.7714 0.6372 0.6372 0.5977 0.6030 0.6030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12411.22756711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.63739391
PAW double counting = 22393.48482018 -21837.22114758
entropy T*S EENTRO = -0.01536423
eigenvalues EBANDS = -788.35120428
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.41101761 eV
energy without entropy = -142.39565338 energy(sigma->0) = -142.40589620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9014819E-01 (-0.7345964E-03)
number of electron 136.0000018 magnetization 1.7851240
augmentation part -6.9030130 magnetization 0.0382089
Broyden mixing:
rms(total) = 0.95438E-02 rms(broyden)= 0.95328E-02
rms(prec ) = 0.10974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6994
9.1973 3.5475 3.5475 2.2126 1.6273 1.6273 1.3587 1.0848 1.0848 0.7865
0.7865 0.7911 0.7911 0.6961 0.6961 0.6448 0.6448 0.5822 0.5822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12408.91025733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.76161280
PAW double counting = 22415.83258056 -21859.57171045
entropy T*S EENTRO = -0.01847514
eigenvalues EBANDS = -790.62852996
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.50116580 eV
energy without entropy = -142.48269067 energy(sigma->0) = -142.49500743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.6757756E-01 (-0.5805538E-03)
number of electron 136.0000018 magnetization 1.6972302
augmentation part -6.9036007 magnetization 0.0428253
Broyden mixing:
rms(total) = 0.82657E-02 rms(broyden)= 0.82557E-02
rms(prec ) = 0.89034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7071
9.5928 3.6572 3.6572 2.3410 1.7249 1.7249 1.4283 1.1065 1.1065 0.7859
0.7859 0.8380 0.8380 0.6860 0.6860 0.7537 0.6441 0.5972 0.5941 0.5941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12407.20816131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.85530846
PAW double counting = 22419.94280167 -21863.68539834
entropy T*S EENTRO = -0.02080292
eigenvalues EBANDS = -792.29871332
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.56874337 eV
energy without entropy = -142.54794045 energy(sigma->0) = -142.56180906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2462442E-01 (-0.1933386E-03)
number of electron 136.0000018 magnetization 1.5941566
augmentation part -6.9035518 magnetization -0.0102155
Broyden mixing:
rms(total) = 0.58254E-02 rms(broyden)= 0.58196E-02
rms(prec ) = 0.63512E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7728
10.3565 4.0306 4.0306 2.2595 2.2595 1.5535 1.5535 1.1125 1.1125 0.7771
0.7771 1.0108 1.0108 0.8161 0.8161 0.6747 0.6747 0.6183 0.6183 0.5835
0.5835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12406.35344035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.88951021
PAW double counting = 22413.03138217 -21856.77212409
entropy T*S EENTRO = -0.02220486
eigenvalues EBANDS = -793.14430976
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.59336778 eV
energy without entropy = -142.57116293 energy(sigma->0) = -142.58596616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1874934E-01 (-0.2359644E-03)
number of electron 136.0000018 magnetization 1.5436090
augmentation part -6.9025372 magnetization 0.0035296
Broyden mixing:
rms(total) = 0.55076E-02 rms(broyden)= 0.54993E-02
rms(prec ) = 0.58273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8109
10.9697 4.3389 4.3389 2.5821 2.5821 1.6035 1.6035 1.1187 1.1187 0.7813
0.7813 0.9543 0.9543 0.8513 0.8513 0.6811 0.6811 0.6323 0.6323 0.6100
0.5863 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12405.51403988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.92187759
PAW double counting = 22394.67647060 -21838.41433780
entropy T*S EENTRO = -0.02391580
eigenvalues EBANDS = -793.97125595
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61211712 eV
energy without entropy = -142.58820132 energy(sigma->0) = -142.60414519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4464621E-02 (-0.8494312E-04)
number of electron 136.0000018 magnetization 1.5107825
augmentation part -6.9022124 magnetization 0.0064554
Broyden mixing:
rms(total) = 0.56597E-02 rms(broyden)= 0.56557E-02
rms(prec ) = 0.59470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8257
11.6110 5.3483 3.5825 2.7697 2.7697 1.6600 1.6600 1.1258 1.1258 1.0002
1.0002 0.7854 0.7854 0.8515 0.8515 0.7001 0.7001 0.7179 0.6014 0.6014
0.6042 0.5692 0.5692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12405.08636309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.92954130
PAW double counting = 22400.66367339 -21844.40246546
entropy T*S EENTRO = -0.02487586
eigenvalues EBANDS = -794.39384873
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61658174 eV
energy without entropy = -142.59170588 energy(sigma->0) = -142.60828979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.1127343E-02 (-0.3713593E-04)
number of electron 136.0000018 magnetization 1.4766593
augmentation part -6.9025363 magnetization -0.0020231
Broyden mixing:
rms(total) = 0.40841E-02 rms(broyden)= 0.40807E-02
rms(prec ) = 0.43687E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8429
12.2462 5.7350 3.3768 2.8482 2.8482 1.6516 1.6516 1.1091 1.1091 1.2180
1.2180 0.7768 0.7768 0.9112 0.9112 0.7423 0.7423 0.6565 0.6565 0.6839
0.5934 0.5934 0.5989 0.5739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.86464394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93317702
PAW double counting = 22405.87224195 -21849.61130576
entropy T*S EENTRO = -0.02558087
eigenvalues EBANDS = -794.61208275
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61770908 eV
energy without entropy = -142.59212821 energy(sigma->0) = -142.60918213
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.5935172E-03 (-0.4424561E-04)
number of electron 136.0000018 magnetization 1.4381653
augmentation part -6.9027894 magnetization -0.0098699
Broyden mixing:
rms(total) = 0.23771E-02 rms(broyden)= 0.23703E-02
rms(prec ) = 0.25627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8939
13.1157 6.0217 3.6917 2.8679 2.8679 1.8918 1.6014 1.6014 1.3110 1.1076
1.1076 0.9571 0.9571 0.7773 0.7773 0.7699 0.7699 0.6905 0.6905 0.7487
0.6200 0.6200 0.6292 0.5771 0.5771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.76854466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93426073
PAW double counting = 22409.45060242 -21853.18995203
entropy T*S EENTRO = -0.02641551
eigenvalues EBANDS = -794.70657140
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61830260 eV
energy without entropy = -142.59188709 energy(sigma->0) = -142.60949743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.3164491E-03 (-0.5645656E-04)
number of electron 136.0000018 magnetization 1.4033198
augmentation part -6.9029057 magnetization -0.0091076
Broyden mixing:
rms(total) = 0.18759E-02 rms(broyden)= 0.18641E-02
rms(prec ) = 0.19751E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9512
14.1395 6.3019 4.1447 3.0767 3.0767 2.0713 1.7369 1.7369 1.1169 1.1169
1.2523 1.0271 1.0271 0.7787 0.7787 0.8013 0.8013 0.6770 0.6770 0.7716
0.6168 0.6168 0.6449 0.5715 0.5850 0.5850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.70518973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93450614
PAW double counting = 22410.60626853 -21854.34572356
entropy T*S EENTRO = -0.02737738
eigenvalues EBANDS = -794.76893009
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61861905 eV
energy without entropy = -142.59124167 energy(sigma->0) = -142.60949325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1170642E-03 (-0.5077718E-04)
number of electron 136.0000018 magnetization 1.3840437
augmentation part -6.9029710 magnetization 0.0057973
Broyden mixing:
rms(total) = 0.18865E-02 rms(broyden)= 0.18740E-02
rms(prec ) = 0.20253E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
14.3998 6.3798 4.1779 3.1090 3.1090 2.0542 1.7545 1.7545 1.1180 1.1180
1.2779 1.0314 1.0314 0.7790 0.7790 0.7973 0.7973 0.7551 0.6764 0.6764
0.6486 0.6035 0.6035 0.5743 0.5760 0.5760 0.2700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.58407555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93663878
PAW double counting = 22408.83852980 -21852.57802841
entropy T*S EENTRO = -0.02831397
eigenvalues EBANDS = -794.88704851
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61873611 eV
energy without entropy = -142.59042214 energy(sigma->0) = -142.60929812
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3568752E-04 (-0.1813082E-04)
number of electron 136.0000018 magnetization 1.3716804
augmentation part -6.9029177 magnetization 0.0128433
Broyden mixing:
rms(total) = 0.20184E-02 rms(broyden)= 0.20125E-02
rms(prec ) = 0.21409E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8538
14.2826 6.3455 4.1762 3.1015 3.1015 2.0662 1.7561 1.7561 1.1178 1.1178
1.2728 0.3967 1.0376 1.0376 0.7790 0.7790 0.8054 0.8054 0.7605 0.6712
0.6712 0.6471 0.5891 0.5891 0.5788 0.5786 0.5786 0.5086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.53390799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93796289
PAW double counting = 22408.03493531 -21851.77439792
entropy T*S EENTRO = -0.02880871
eigenvalues EBANDS = -794.93546891
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61877180 eV
energy without entropy = -142.58996309 energy(sigma->0) = -142.60916890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2775981E-04 (-0.5723513E-05)
number of electron 136.0000018 magnetization 1.3270510
augmentation part -6.9028778 magnetization -0.0192033
Broyden mixing:
rms(total) = 0.19636E-02 rms(broyden)= 0.19612E-02
rms(prec ) = 0.20914E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9424
15.5646 6.5603 4.4511 3.1547 3.1547 1.9267 1.7848 1.7848 1.3398 1.3398
1.4348 1.1131 1.1131 1.0099 1.0099 0.7781 0.7781 0.8505 0.8505 0.6760
0.6760 0.7705 0.6275 0.6275 0.6398 0.5890 0.5890 0.5850 0.5500
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.50757500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93886370
PAW double counting = 22408.39363774 -21852.13304881
entropy T*S EENTRO = -0.02911918
eigenvalues EBANDS = -794.96066992
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61879956 eV
energy without entropy = -142.58968038 energy(sigma->0) = -142.60909317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.2896414E-03 (-0.6913239E-04)
number of electron 136.0000018 magnetization 1.2940716
augmentation part -6.9027975 magnetization -0.0072020
Broyden mixing:
rms(total) = 0.17346E-02 rms(broyden)= 0.17179E-02
rms(prec ) = 0.17982E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9845
16.7008 6.6847 4.6921 3.2722 3.2722 1.8598 1.8598 1.6292 1.6292 1.7942
1.5807 1.1137 1.1137 1.0308 1.0308 0.7783 0.7783 0.8573 0.8573 0.7764
0.6759 0.6759 0.6179 0.6179 0.6459 0.6459 0.5976 0.5976 0.5935 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.49406038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94079810
PAW double counting = 22411.66111507 -21855.40043617
entropy T*S EENTRO = -0.03016521
eigenvalues EBANDS = -794.97158372
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61908920 eV
energy without entropy = -142.58892399 energy(sigma->0) = -142.60903413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.2863810E-03 (-0.5345560E-04)
number of electron 136.0000018 magnetization 1.2670751
augmentation part -6.9028218 magnetization 0.0005583
Broyden mixing:
rms(total) = 0.19043E-02 rms(broyden)= 0.18890E-02
rms(prec ) = 0.19995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9453
16.9428 6.6791 4.7352 3.2858 3.2858 1.8750 1.8750 1.7630 1.7630 1.8450
1.5175 1.1132 1.1132 1.0316 1.0316 0.7784 0.7784 0.8593 0.8593 0.7732
0.6759 0.6759 0.6195 0.6195 0.6467 0.6467 0.5962 0.5962 0.5941 0.5549
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.46130046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94255625
PAW double counting = 22413.50747101 -21857.24684370
entropy T*S EENTRO = -0.03095306
eigenvalues EBANDS = -795.00203243
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61937558 eV
energy without entropy = -142.58842253 energy(sigma->0) = -142.60905790
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1947995E-03 (-0.3120194E-04)
number of electron 136.0000018 magnetization 1.3205478
augmentation part -6.9028417 magnetization 0.0826479
Broyden mixing:
rms(total) = 0.20859E-02 rms(broyden)= 0.20757E-02
rms(prec ) = 0.21721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0169
15.2537 6.8692 6.2397 4.7583 3.2113 3.2113 1.7956 1.7956 1.7869 1.7869
1.1761 1.1761 1.1127 1.1127 1.0346 1.0346 0.7780 0.7780 0.9234 0.9234
0.6730 0.6730 0.7343 0.7343 0.7049 0.7049 0.6354 0.6354 0.5840 0.5840
0.5834 0.5355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.46088216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94357876
PAW double counting = 22415.01690388 -21858.75626995
entropy T*S EENTRO = -0.03154543
eigenvalues EBANDS = -795.00103726
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61957038 eV
energy without entropy = -142.58802495 energy(sigma->0) = -142.60905524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2944763E-03 (-0.1115004E-03)
number of electron 136.0000018 magnetization 1.3644592
augmentation part -6.9028602 magnetization 0.0704228
Broyden mixing:
rms(total) = 0.28048E-02 rms(broyden)= 0.27955E-02
rms(prec ) = 0.28299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0853
14.6926 10.3700 6.9697 4.8361 3.2196 3.2196 2.1128 1.7866 1.7866 1.3153
1.3153 1.1004 1.1004 1.2220 1.0926 1.0926 0.9406 0.9406 0.7778 0.7778
0.7531 0.7531 0.6798 0.6798 0.6614 0.6012 0.6012 0.5867 0.5867 0.5906
0.5420 0.5549 0.5549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.53100121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94054360
PAW double counting = 22412.63280482 -21856.37202962
entropy T*S EENTRO = -0.03033655
eigenvalues EBANDS = -794.93500906
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61927591 eV
energy without entropy = -142.58893935 energy(sigma->0) = -142.60916372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1510801E-03 (-0.9737848E-04)
number of electron 136.0000018 magnetization 1.4482562
augmentation part -6.9028364 magnetization 0.1096223
Broyden mixing:
rms(total) = 0.20344E-02 rms(broyden)= 0.20126E-02
rms(prec ) = 0.20617E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2398
17.7405 13.6094 6.9265 5.0545 3.1946 3.1946 2.0518 1.5824 1.5824 1.4126
1.4126 1.4665 1.4665 1.1046 1.1046 0.9442 0.9442 0.7779 0.7779 0.9116
0.5785 0.5785 0.7785 0.7785 0.6759 0.6759 0.6787 0.6278 0.6278 0.6005
0.6005 0.5793 0.5793 0.5351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.57763840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93779457
PAW double counting = 22412.51637115 -21856.25540827
entropy T*S EENTRO = -0.02927085
eigenvalues EBANDS = -794.89222319
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61912483 eV
energy without entropy = -142.58985397 energy(sigma->0) = -142.60936788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.2935002E-03 (-0.2694230E-03)
number of electron 136.0000018 magnetization 1.3540662
augmentation part -6.9029477 magnetization -0.0677193
Broyden mixing:
rms(total) = 0.25287E-02 rms(broyden)= 0.24809E-02
rms(prec ) = 0.25771E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0050
14.5330 10.0817 6.8902 5.0623 3.2222 3.2222 1.9899 1.6361 1.6361 1.7108
0.7067 1.3629 1.3629 1.1033 1.1033 1.2694 0.9595 0.9595 0.7779 0.7779
0.8735 0.7930 0.7930 0.5763 0.5763 0.6763 0.6763 0.6897 0.6223 0.6223
0.6051 0.6051 0.5812 0.5812 0.5371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.64554833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93247684
PAW double counting = 22411.89445342 -21855.63330443
entropy T*S EENTRO = -0.02708086
eigenvalues EBANDS = -794.83171361
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61883133 eV
energy without entropy = -142.59175047 energy(sigma->0) = -142.60980437
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.4055618E-03 (-0.3298095E-03)
number of electron 136.0000018 magnetization 1.2938806
augmentation part -6.9028235 magnetization -0.0332384
Broyden mixing:
rms(total) = 0.14852E-02 rms(broyden)= 0.14468E-02
rms(prec ) = 0.15826E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9388
15.8230 6.6602 5.5178 3.9955 3.9955 3.1524 3.1524 2.1171 2.1171 1.6791
1.6791 1.2197 1.2197 1.0979 1.0979 1.0158 1.0158 1.0013 1.0013 0.7781
0.7781 0.8270 0.8270 0.6731 0.6731 0.6851 0.6851 0.6345 0.6345 0.6438
0.5956 0.5854 0.5854 0.5353 0.5483 0.5483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.56581510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93855055
PAW double counting = 22414.14496907 -21857.88399295
entropy T*S EENTRO = -0.02956635
eigenvalues EBANDS = -794.90312032
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61923689 eV
energy without entropy = -142.58967053 energy(sigma->0) = -142.60938144
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.3483372E-03 (-0.1940502E-03)
number of electron 136.0000018 magnetization 1.1258160
augmentation part -6.9027780 magnetization -0.1410243
Broyden mixing:
rms(total) = 0.23949E-02 rms(broyden)= 0.23594E-02
rms(prec ) = 0.23850E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0728
20.8709 6.3870 6.3870 4.2044 4.2044 3.0231 3.0231 2.5933 1.7191 1.7191
1.2306 1.2306 1.3990 1.3990 1.1125 1.1125 1.0131 1.0131 0.7780 0.7780
0.9506 0.8706 0.8706 0.6750 0.6750 0.7417 0.7417 0.6621 0.6621 0.6578
0.6086 0.6086 0.5863 0.5863 0.5366 0.5310 0.5310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.62852595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94084528
PAW double counting = 22415.09364250 -21858.83282648
entropy T*S EENTRO = -0.03092676
eigenvalues EBANDS = -794.83694256
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61958523 eV
energy without entropy = -142.58865846 energy(sigma->0) = -142.60927630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.6603731E-03 (-0.1096351E-02)
number of electron 136.0000018 magnetization 1.0956824
augmentation part -6.9027897 magnetization 0.0101810
Broyden mixing:
rms(total) = 0.39610E-02 rms(broyden)= 0.38270E-02
rms(prec ) = 0.39686E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0613
21.8814 6.4048 6.4048 4.6070 4.6070 2.8696 2.8696 2.6377 1.7116 1.7116
1.6132 1.2040 1.2040 1.1136 1.1136 1.0907 1.0907 1.0102 1.0102 0.7780
0.7780 0.1117 0.8540 0.8540 0.6747 0.6747 0.7472 0.7472 0.6673 0.6673
0.6206 0.6206 0.6168 0.5845 0.5845 0.5356 0.5290 0.5290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.55941362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94813801
PAW double counting = 22419.03849944 -21862.77805694
entropy T*S EENTRO = -0.03404355
eigenvalues EBANDS = -794.89593222
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62024560 eV
energy without entropy = -142.58620205 energy(sigma->0) = -142.60889775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.2676821E-03 (-0.1441370E-03)
number of electron 136.0000018 magnetization 1.1009631
augmentation part -6.9029466 magnetization 0.0478987
Broyden mixing:
rms(total) = 0.66666E-02 rms(broyden)= 0.66504E-02
rms(prec ) = 0.67613E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0250
22.3894 6.4474 6.4474 4.5842 4.5842 2.8331 2.8331 2.6244 1.7076 1.7076
1.6796 1.1945 1.1945 1.1139 1.1139 1.0127 1.0127 1.0901 1.0901 0.7780
0.7780 0.1364 0.1364 0.8538 0.8538 0.6746 0.6746 0.7370 0.7370 0.6709
0.6709 0.6301 0.6123 0.6123 0.5856 0.5856 0.5363 0.5252 0.5252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.55646017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94905506
PAW double counting = 22419.67497755 -21863.41460203
entropy T*S EENTRO = -0.03441266
eigenvalues EBANDS = -794.89780021
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62051328 eV
energy without entropy = -142.58610062 energy(sigma->0) = -142.60904239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) : 0.2021030E-04 (-0.3395541E-05)
number of electron 136.0000018 magnetization 1.1211639
augmentation part -6.9029484 magnetization 0.0623240
Broyden mixing:
rms(total) = 0.68563E-02 rms(broyden)= 0.68559E-02
rms(prec ) = 0.69575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9570
21.6123 6.4762 6.4762 4.2860 4.2860 2.9103 2.9103 2.6035 1.7096 1.7096
1.7386 1.2417 1.2417 1.1109 1.1109 1.0883 1.0883 1.0095 1.0095 0.1803
0.7780 0.7780 0.8357 0.8357 0.7620 0.7620 0.6736 0.6736 0.6692 0.6692
0.6161 0.6161 0.6164 0.5829 0.5829 0.5359 0.5223 0.5223 0.2238 0.2238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.55990211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94889641
PAW double counting = 22419.47233302 -21863.21195197
entropy T*S EENTRO = -0.03435246
eigenvalues EBANDS = -794.89456246
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62049307 eV
energy without entropy = -142.58614061 energy(sigma->0) = -142.60904225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.9825934E-04 (-0.1661508E-04)
number of electron 136.0000018 magnetization 1.2022001
augmentation part -6.9029568 magnetization 0.1209158
Broyden mixing:
rms(total) = 0.67629E-02 rms(broyden)= 0.67622E-02
rms(prec ) = 0.68496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8710
19.9622 6.6149 6.6149 3.3859 3.3859 2.7082 2.7082 2.7574 1.8919 1.7315
1.7315 1.4858 1.4858 0.6569 1.1058 1.1058 1.0557 1.0557 0.9844 0.9844
1.0180 0.7780 0.7780 0.7781 0.7781 0.6736 0.6736 0.7303 0.7303 0.3266
0.3266 0.5119 0.5119 0.6468 0.6468 0.6046 0.6046 0.5868 0.5868 0.5377
0.4691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.57116850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94817835
PAW double counting = 22419.21452929 -21862.95414649
entropy T*S EENTRO = -0.03409934
eigenvalues EBANDS = -794.88417074
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62039481 eV
energy without entropy = -142.58629547 energy(sigma->0) = -142.60902836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.2893129E-03 (-0.2597441E-03)
number of electron 136.0000018 magnetization 1.2869684
augmentation part -6.9029792 magnetization 0.1177613
Broyden mixing:
rms(total) = 0.61414E-02 rms(broyden)= 0.61230E-02
rms(prec ) = 0.61653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8003
18.0194 6.7343 6.7343 3.3440 3.3440 2.8029 2.0723 2.0723 1.5743 1.7407
1.7407 1.6204 1.4644 1.4644 1.2866 1.2866 1.1023 1.1023 1.1711 0.9387
0.9387 0.7780 0.7780 0.3334 0.3334 0.8033 0.8033 0.5292 0.5292 0.7451
0.7451 0.6749 0.6749 0.6817 0.6215 0.6215 0.6227 0.5899 0.5899 0.5960
0.5431 0.4632
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.63073440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94515127
PAW double counting = 22417.60991866 -21861.34943597
entropy T*S EENTRO = -0.03284683
eigenvalues EBANDS = -794.82869499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.62010550 eV
energy without entropy = -142.58725867 energy(sigma->0) = -142.60915655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 48) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.1383150E-03 (-0.3100311E-03)
number of electron 136.0000018 magnetization 1.4131186
augmentation part -6.9029825 magnetization 0.1552656
Broyden mixing:
rms(total) = 0.48355E-02 rms(broyden)= 0.48002E-02
rms(prec ) = 0.48387E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8404
15.9738 7.7990 7.5106 6.0807 3.2157 3.2157 2.8720 2.0251 1.2055 1.2055
1.7186 1.7186 1.5677 1.5677 1.0974 1.0974 1.1599 1.1599 1.0551 0.9259
0.9259 0.7781 0.7781 0.8688 0.8688 0.8173 0.8173 0.3391 0.3391 0.6760
0.6760 0.5150 0.5150 0.6930 0.6930 0.6216 0.6216 0.6090 0.6090 0.5878
0.5878 0.5405 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.69327038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.94139034
PAW double counting = 22415.85967355 -21859.59910303
entropy T*S EENTRO = -0.03118688
eigenvalues EBANDS = -794.77152940
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61996718 eV
energy without entropy = -142.58878030 energy(sigma->0) = -142.60957155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 49) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.2513286E-03 (-0.6007582E-03)
number of electron 136.0000018 magnetization 1.5107426
augmentation part -6.9030440 magnetization 0.1260350
Broyden mixing:
rms(total) = 0.44232E-02 rms(broyden)= 0.43532E-02
rms(prec ) = 0.44029E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8904
14.9885 12.1456 7.7052 5.9289 3.1837 3.1837 2.8211 2.1992 1.7328 1.7328
1.6000 1.6000 1.0878 1.0878 1.1112 1.1112 1.1122 1.1122 0.9809 0.9809
1.0467 0.9282 0.9282 0.7780 0.7780 0.8163 0.8163 0.3351 0.3351 0.6768
0.6768 0.5264 0.5264 0.6956 0.6956 0.6155 0.6155 0.6155 0.6155 0.5923
0.5923 0.5366 0.5148 0.5148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.76007282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.93512573
PAW double counting = 22412.26678012 -21856.00600301
entropy T*S EENTRO = -0.02816717
eigenvalues EBANDS = -794.71396656
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61971585 eV
energy without entropy = -142.59154869 energy(sigma->0) = -142.61032680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 50) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.1770105E-03 (-0.4193772E-03)
number of electron 136.0000018 magnetization 1.5207035
augmentation part -6.9030379 magnetization 0.0431980
Broyden mixing:
rms(total) = 0.36624E-02 rms(broyden)= 0.35974E-02
rms(prec ) = 0.37129E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9387
15.2141 11.4183 7.6050 5.8971 2.9956 2.9956 2.9095 1.1002 1.1002 1.9792
1.9792 1.6607 1.3115 1.3115 0.2605 1.4466 0.9339 0.9339 0.7707 0.7707
1.0256 1.0256 0.4893 0.4893 0.3515 0.3515 0.9819 0.8244 0.8244 0.6345
0.6345 0.6610 0.6610 0.6125 0.6125 0.5874 0.5874 0.5262 0.5262 0.5463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.80596352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.92953599
PAW double counting = 22408.97756499 -21852.71657322
entropy T*S EENTRO = -0.02553861
eigenvalues EBANDS = -794.67633180
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61953884 eV
energy without entropy = -142.59400023 energy(sigma->0) = -142.61102597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 51) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.2509029E-04 (-0.2245185E-04)
number of electron 136.0000018 magnetization 1.5246281
augmentation part -6.9029805 magnetization 0.0378954
Broyden mixing:
rms(total) = 0.30044E-02 rms(broyden)= 0.29965E-02
rms(prec ) = 0.31476E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9035
15.1691 11.7445 7.6121 5.9185 3.0036 3.0036 3.0185 1.1640 1.1640 2.0104
2.0104 1.8359 1.3068 1.3068 1.2077 1.2077 0.1466 0.1466 1.1201 0.9419
0.9419 0.7524 0.7524 0.3580 0.3580 0.4251 0.4251 0.8441 0.8441 0.7677
0.6300 0.6300 0.6637 0.6637 0.5102 0.5102 0.5996 0.5996 0.5898 0.5898
0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.80696860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.92906624
PAW double counting = 22408.50179821 -21852.24072675
entropy T*S EENTRO = -0.02525488
eigenvalues EBANDS = -794.67618499
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61956393 eV
energy without entropy = -142.59430905 energy(sigma->0) = -142.61114564
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 52) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.7271818E-05 (-0.1311623E-05)
number of electron 136.0000018 magnetization 1.5246281
augmentation part -6.9029805 magnetization 0.0378954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 24.76344702
Ewald energy TEWEN = 8976.46905162
-Hartree energ DENC = -12404.81094997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = -255.92884755
PAW double counting = 22408.56602321 -21852.30497268
entropy T*S EENTRO = -0.02515042
eigenvalues EBANDS = -794.67251311
atomic energy EATOM = 3755.32434067
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.61957121 eV
energy without entropy = -142.59442079 energy(sigma->0) = -142.61118773
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -89.5017 2 -89.6616 3 -89.8834 4 -90.0279 5 -89.8434
6 -90.0676 7 -89.9993 8 -90.1914 9 -89.9043 10 -90.0314
11 -89.9830 12 -89.9675 13 -90.1084 14 -89.7157 15 -90.0529
16 -89.9969 17 -89.8893 18 -89.9582 19 -90.0455 20 -90.1033
21 -89.9636 22 -90.0359 23 -90.1614 24 -90.1634 25 -91.4455
26 -89.9256 27 -90.1755 28 -89.9099 29 -90.1871 30 -89.8174
31 -90.0704 32 -89.8334 33 -36.2047 34 -35.0879 35 -78.5416
E-fermi : -0.7380 XC(G=0): -4.5429 alpha+bet : -4.7798
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -12.8498 1.00000
3 -11.8921 1.00000
4 -11.8336 1.00000
5 -11.4033 1.00000
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25 -7.0037 1.00000
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35 -4.7971 1.00000
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39 -3.9753 1.00000
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43 -3.6267 1.00000
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46 -3.2914 1.00000
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56 -2.2608 1.00000
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59 -1.9185 1.00000
60 -1.7650 1.00000
61 -1.7241 1.00000
62 -1.6363 1.00000
63 -1.4887 1.00000
64 -1.4510 1.00000
65 -1.3342 1.00010
66 -1.2073 1.00224
67 -1.1684 1.00475
68 -0.9916 1.03519
69 -0.8559 0.91534
70 -0.6871 0.29208
71 -0.2713 -0.00236
72 -0.0317 -0.00000
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91 2.0805 -0.00000
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93 2.2380 -0.00000
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95 2.5045 -0.00000
96 2.5622 -0.00000
97 2.6994 -0.00000
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99 2.9874 -0.00000
100 3.0185 -0.00000
101 3.1808 -0.00000
102 3.2000 -0.00000
103 3.3178 -0.00000
104 3.5178 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.6226 1.00000
2 -12.3603 1.00000
3 -12.2417 1.00000
4 -11.4433 1.00000
5 -11.3825 1.00000
6 -11.3189 1.00000
7 -11.2484 1.00000
8 -10.8426 1.00000
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18 -8.3340 1.00000
19 -8.1990 1.00000
20 -7.6963 1.00000
21 -7.5954 1.00000
22 -7.3032 1.00000
23 -7.1484 1.00000
24 -7.0009 1.00000
25 -6.7650 1.00000
26 -6.6858 1.00000
27 -6.4052 1.00000
28 -6.2723 1.00000
29 -6.1570 1.00000
30 -6.0769 1.00000
31 -5.9280 1.00000
32 -5.2477 1.00000
33 -5.1769 1.00000
34 -5.0740 1.00000
35 -4.9819 1.00000
36 -4.7017 1.00000
37 -4.6300 1.00000
38 -4.5805 1.00000
39 -4.4515 1.00000
40 -4.3644 1.00000
41 -4.2163 1.00000
42 -4.0880 1.00000
43 -4.0180 1.00000
44 -3.9544 1.00000
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46 -3.7810 1.00000
47 -3.6359 1.00000
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50 -3.0044 1.00000
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52 -2.8931 1.00000
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54 -2.7457 1.00000
55 -2.3750 1.00000
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57 -2.2071 1.00000
58 -2.0967 1.00000
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63 -1.6121 1.00000
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65 -1.5248 1.00000
66 -1.3187 1.00016
67 -1.0610 1.02237
68 -0.8979 0.98992
69 -0.7489 0.54616
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100 3.4350 -0.00000
101 3.4768 -0.00000
102 3.5991 -0.00000
103 3.7113 -0.00000
104 3.8162 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -20.6229 1.00000
2 -12.6772 1.00000
3 -12.4630 1.00000
4 -11.5926 1.00000
5 -11.1105 1.00000
6 -10.7140 1.00000
7 -10.6498 1.00000
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9 -10.3976 1.00000
10 -10.2006 1.00000
11 -10.1212 1.00000
12 -9.7555 1.00000
13 -9.6298 1.00000
14 -9.4456 1.00000
15 -9.1445 1.00000
16 -8.9092 1.00000
17 -8.7465 1.00000
18 -8.4209 1.00000
19 -8.3969 1.00000
20 -7.8604 1.00000
21 -7.7451 1.00000
22 -7.4499 1.00000
23 -7.3453 1.00000
24 -7.2783 1.00000
25 -7.1384 1.00000
26 -6.9748 1.00000
27 -6.8892 1.00000
28 -6.7050 1.00000
29 -6.3199 1.00000
30 -6.1814 1.00000
31 -6.1176 1.00000
32 -5.6448 1.00000
33 -4.8742 1.00000
34 -4.7472 1.00000
35 -4.6953 1.00000
36 -4.4618 1.00000
37 -4.4243 1.00000
38 -4.2754 1.00000
39 -4.0689 1.00000
40 -4.0103 1.00000
41 -3.9270 1.00000
42 -3.7163 1.00000
43 -3.6155 1.00000
44 -3.4505 1.00000
45 -3.3701 1.00000
46 -3.2714 1.00000
47 -3.1434 1.00000
48 -3.0956 1.00000
49 -3.0194 1.00000
50 -2.9140 1.00000
51 -2.7835 1.00000
52 -2.7017 1.00000
53 -2.4946 1.00000
54 -2.4118 1.00000
55 -2.1970 1.00000
56 -2.1727 1.00000
57 -2.1625 1.00000
58 -2.0932 1.00000
59 -1.9827 1.00000
60 -1.8294 1.00000
61 -1.7565 1.00000
62 -1.7113 1.00000
63 -1.5878 1.00000
64 -1.5179 1.00000
65 -1.4009 1.00001
66 -1.2900 1.00034
67 -1.1272 1.00949
68 -0.8487 0.89817
69 -0.7423 0.51830
70 -0.6456 0.15142
71 -0.1537 -0.00014
72 -0.1137 -0.00005
73 0.1164 -0.00000
74 0.2548 -0.00000
75 0.2984 -0.00000
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80 0.9463 -0.00000
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91 2.1296 -0.00000
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100 3.1598 -0.00000
101 3.3605 -0.00000
102 3.4718 -0.00000
103 3.5792 -0.00000
104 3.5974 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -20.6228 1.00000
2 -12.1910 1.00000
3 -12.0797 1.00000
4 -12.0109 1.00000
5 -11.8258 1.00000
6 -11.1831 1.00000
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11 -9.9233 1.00000
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15 -9.1995 1.00000
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17 -8.8944 1.00000
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20 -7.6730 1.00000
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22 -7.5012 1.00000
23 -7.1803 1.00000
24 -7.1629 1.00000
25 -6.8778 1.00000
26 -6.7298 1.00000
27 -6.6126 1.00000
28 -5.9838 1.00000
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30 -5.6282 1.00000
31 -5.5320 1.00000
32 -5.3254 1.00000
33 -5.1514 1.00000
34 -5.0879 1.00000
35 -5.0148 1.00000
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37 -4.6634 1.00000
38 -4.6209 1.00000
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41 -4.3045 1.00000
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48 -3.4514 1.00000
49 -3.3105 1.00000
50 -3.1602 1.00000
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52 -2.9815 1.00000
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55 -2.5907 1.00000
56 -2.5057 1.00000
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65 -1.3241 1.00014
66 -1.1833 1.00360
67 -1.0393 1.02736
68 -0.9427 1.02742
69 -0.7687 0.62836
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104 3.6190 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.5093 1.00000
2 -12.8398 1.00000
3 -11.8847 1.00000
4 -11.8201 1.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.5089 1.00000
2 -12.3515 1.00000
3 -12.2304 1.00000
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--------------------------------------------------------------------------------------------------------
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
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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26.709 37.275 -0.008 0.003 0.002 -0.015 0.006 0.003
-0.005 -0.008 4.285 -0.000 -0.000 7.990 -0.001 -0.001
0.002 0.003 -0.000 4.285 0.000 -0.001 7.990 0.000
0.001 0.002 -0.000 0.000 4.286 -0.001 0.000 7.991
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0.004 0.006 -0.001 7.990 0.000 -0.001 14.909 0.001
0.002 0.003 -0.001 0.000 7.991 -0.001 0.001 14.911
pseudopotential strength for first ion, spin component: 2
19.141 26.709 -0.005 0.002 0.001 -0.011 0.004 0.002
26.709 37.275 -0.008 0.003 0.002 -0.015 0.006 0.003
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total augmentation occupancy for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 24.76345 24.76345 24.76345
Ewald 11527.87973-13307.55897 10756.13592 147.93173 -105.57317 81.63000
Hartree 12028.20144-11168.01215 11544.94582 19.77891 -34.98981 21.98684
E(xc) -441.93204 -443.15457 -441.08001 -1.26905 0.55900 0.54217
Local -25240.38076 22865.31033-23981.41113 -148.61393 129.74706 -95.24021
n-local 1265.04711 1246.64234 1228.82777 29.08230 -12.55198 -1.37174
augment -191.38888 -188.40582 -189.22736 -1.81751 0.70828 1.13242
Kinetic 1056.98523 1080.27682 1075.26018 -4.91098 -0.67059 -22.37440
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.1752672 109.8614376 18.2146451 40.1814813 -22.7712026 -13.6949206
in kB 28.6252607 107.7903511 17.8712662 39.4239878 -22.3419243 -13.4367466
external PRESSURE = 51.4289593 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1632.96
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.662E+01 -.267E+03 0.318E+01 0.634E+01 0.269E+03 -.399E+01 0.102E-01 -.128E+01 0.741E+00 0.767E-03 0.654E-02 0.314E-03
0.601E+01 0.282E+03 0.257E+02 -.606E+01 -.283E+03 -.256E+02 0.254E+00 0.116E+01 -.113E+00 0.205E-02 0.302E-03 -.591E-03
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0.312E+01 -.234E+03 0.256E+01 -.352E+01 0.233E+03 -.306E+01 -.846E+00 0.770E+00 -.876E-01 -.827E-03 0.684E-02 0.116E-02
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0.515E+01 0.299E+03 0.682E+01 -.451E+01 -.301E+03 -.925E+01 -.644E+00 0.210E+01 0.241E+01 -.476E-03 -.253E-02 0.159E-02
-.230E+01 0.124E+03 0.513E+01 0.105E+01 -.123E+03 -.636E+01 0.108E+01 -.132E+00 0.166E+01 -.261E-02 0.600E-02 0.166E-02
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-----------------------------------------------------------------------------------------------
0.815E+02 0.200E+03 -.441E+02 -.711E-13 0.227E-12 -.568E-13 -.815E+02 -.200E+03 0.441E+02 0.868E-02 0.200E+00 0.202E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.97937 10.25279 1.14339 -0.271231 0.309024 -0.072578
6.66141 4.75108 4.68610 0.207355 -0.180385 0.081136
1.12449 9.03144 2.02077 -0.120913 -0.265314 0.385876
0.91101 5.67097 3.69373 -0.760586 0.467170 -0.317938
6.39585 6.52052 0.31896 0.042952 -0.032088 0.063395
7.30177 8.31305 5.56320 0.159652 -0.025840 0.032673
0.71468 6.62744 1.58241 0.090729 0.045365 0.012683
1.46694 8.11188 4.10472 -0.352510 -0.199752 0.008923
6.32463 10.78446 5.82376 -0.344771 0.008217 -0.230580
5.99944 4.84342 9.52633 -0.037453 -0.096588 0.002104
0.55772 10.02501 7.00136 -0.302780 -0.172161 -0.219186
0.25385 4.12939 8.26620 0.000849 -0.036377 0.034790
6.94290 6.18860 6.53239 0.037816 0.086020 -0.078676
6.66467 8.67733 10.27183 0.080588 -0.001997 0.058009
1.21011 6.44318 7.93637 0.065721 0.113503 0.008427
0.86796 8.60655 8.87906 0.078520 -0.109854 -0.022631
3.17532 9.78097 1.28171 -1.245227 0.498172 -0.583627
2.86928 5.14057 4.67303 0.767290 -0.443207 0.083727
5.12362 9.27153 2.18051 1.205194 -0.758289 -0.095381
4.84887 5.91475 3.77819 0.068634 0.572856 -0.000825
2.61289 6.46519 0.24680 -0.179132 0.155185 0.003498
3.32216 8.55621 5.48617 0.103475 -0.483677 0.125045
4.49622 6.74395 1.64484 0.384696 0.519066 0.012479
5.33868 8.83915 4.39646 0.115219 -0.277296 0.387384
2.64486 10.74697 6.17632 -51.461798 -128.034930 21.570503
2.14588 4.77523 9.49039 0.118379 -0.150932 0.039755
4.64995 10.43741 7.43918 1.187655 1.160835 0.597989
4.12702 4.17226 8.29289 -0.006633 -0.041002 -0.018759
3.10940 6.41371 6.56544 -0.174982 0.392162 0.431544
2.84675 8.62615 10.13993 0.195646 -0.204076 -0.289452
5.06893 6.47074 7.87718 0.083487 -0.046836 0.057630
4.79823 8.60675 8.87808 0.058561 -0.046581 0.228750
4.91662 12.75014 7.80280 -0.198573 -2.033302 0.021396
4.28877 13.08893 5.24976 0.209024 0.044796 0.004842
3.00268 11.64250 6.03253 50.195149 129.268111 -22.322928
-----------------------------------------------------------------------------------
total drift: -0.004660 0.002731 -0.015872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -142.6195712056 eV
energy without entropy= -142.5944207856 energy(sigma->0) = -142.61118773
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volume of typ 1: 11.2 %
volume of typ 2: 0.0 %
volume of typ 3: 0.1 %