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 2024.08.07 18:27:55
running on 2 total cores
distrk: each k-point on 2 cores, 1 groups
distr: one band on NCORE= 1 cores, 2 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = NH2* away from TMOS (pair job 106)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.32 0.75
NPAR = 2
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
POSCAR: NH2* away from TMOS (pair job 106)
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 0.364 0.519 0.498- 5 1.67 3 1.67 2 1.73 4 1.75
2 0.355 0.572 0.397- 6 1.42 1 1.73
3 0.437 0.470 0.519- 7 1.42 1 1.67
4 0.331 0.423 0.446- 8 1.40 1 1.75
5 0.299 0.520 0.567- 9 1.42 1 1.67
6 0.293 0.596 0.358- 11 1.10 10 1.10 12 1.10 2 1.42
7 0.492 0.500 0.570- 13 1.10 15 1.10 14 1.10 3 1.42
8 0.369 0.354 0.407- 16 1.10 18 1.11 17 1.11 4 1.40
9 0.286 0.577 0.640- 21 1.10 19 1.10 20 1.11 5 1.42
10 0.290 0.566 0.291- 6 1.10
11 0.250 0.573 0.398- 6 1.10
12 0.291 0.669 0.349- 6 1.10
13 0.512 0.443 0.609- 7 1.10
14 0.533 0.524 0.526- 7 1.10
15 0.479 0.553 0.616- 7 1.10
16 0.334 0.304 0.380- 8 1.10
17 0.400 0.379 0.352- 8 1.11
18 0.403 0.323 0.456- 8 1.11
19 0.332 0.595 0.677- 9 1.10
20 0.261 0.639 0.619- 9 1.11
21 0.252 0.542 0.686- 9 1.10
22 0.746 0.678 0.534- 24 1.02
23 0.823 0.650 0.505- 24 1.02
24 0.780 0.627 0.533- 22 1.02 23 1.02
LATTYP: Found a simple tetragonal cell.
ALAT = 15.0000000000
C/A-ratio = 1.3333333333
Lattice vectors:
A1 = ( 0.0000000000, 15.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 15.0000000000)
A3 = ( 20.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple tetragonal supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 16 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 4500.0000
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
position of ions in fractional coordinates (direct lattice)
0.363792290 0.518549980 0.497867450
0.355169910 0.572326070 0.396613980
0.437192410 0.469765550 0.518502290
0.331266690 0.423189410 0.446381750
0.298584350 0.519576730 0.567116800
0.292930460 0.595665560 0.357732950
0.492406290 0.499527880 0.569544670
0.368609310 0.354462150 0.407075550
0.286013990 0.576565820 0.640493650
0.290075470 0.565672080 0.290664980
0.250159490 0.572905780 0.397981630
0.290805660 0.668778470 0.349394710
0.511719690 0.442840820 0.608570710
0.532859010 0.523593530 0.525521230
0.478661360 0.553427270 0.616203720
0.333816330 0.304149980 0.380434030
0.400164400 0.379141920 0.351587340
0.402819750 0.323140720 0.455782070
0.332005880 0.594661770 0.676872290
0.261086360 0.638902950 0.619254940
0.252100100 0.541512410 0.686496750
0.746473660 0.678193940 0.534251340
0.823202310 0.649770650 0.504554560
0.780121630 0.626803210 0.533356860
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.050000000 0.066666667 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 44
number of dos NEDOS = 301 number of ions NIONS = 24
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 627200
max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859
dimension x,y,z NGX = 98 NGY = 80 NGZ = 80
dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160
support grid NGXF= 196 NGYF= 160 NGZF= 160
ions per type = 1 4 4 14 1
NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u.
SYSTEM = unknown system
POSCAR = NH2* away from TMOS (pair job 106)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.61 24.46 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 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 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.914E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 63.0000 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 = 0.0010 energy-eigenvalue tresh-hold
EBREAK = 0.57E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 187.50 1265.31
Fermi-wavevector in a.u.,A,eV,Ry = 0.394564 0.745618 2.118166 0.155681
Thomas-Fermi vector in A = 1.339407
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
--------------------------------------------------------------------------------------------------------
conjugate gradient relaxation of ions
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 12
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36379229 0.51854998 0.49786745
0.35516991 0.57232607 0.39661398
0.43719241 0.46976555 0.51850229
0.33126669 0.42318941 0.44638175
0.29858435 0.51957673 0.56711680
0.29293046 0.59566556 0.35773295
0.49240629 0.49952788 0.56954467
0.36860931 0.35446215 0.40707555
0.28601399 0.57656582 0.64049365
0.29007547 0.56567208 0.29066498
0.25015949 0.57290578 0.39798163
0.29080566 0.66877847 0.34939471
0.51171969 0.44284082 0.60857071
0.53285901 0.52359353 0.52552123
0.47866136 0.55342727 0.61620372
0.33381633 0.30414998 0.38043403
0.40016440 0.37914192 0.35158734
0.40281975 0.32314072 0.45578207
0.33200588 0.59466177 0.67687229
0.26108636 0.63890295 0.61925494
0.25210010 0.54151241 0.68649675
0.74647366 0.67819394 0.53425134
0.82320231 0.64977065 0.50455456
0.78012163 0.62680321 0.53335686
position of ions in cartesian coordinates (Angst):
7.27584580 7.77824970 7.46801175
7.10339820 8.58489105 5.94920970
8.74384820 7.04648325 7.77753435
6.62533380 6.34784115 6.69572625
5.97168700 7.79365095 8.50675200
5.85860920 8.93498340 5.36599425
9.84812580 7.49291820 8.54317005
7.37218620 5.31693225 6.10613325
5.72027980 8.64848730 9.60740475
5.80150940 8.48508120 4.35997470
5.00318980 8.59358670 5.96972445
5.81611320 10.03167705 5.24092065
10.23439380 6.64261230 9.12856065
10.65718020 7.85390295 7.88281845
9.57322720 8.30140905 9.24305580
6.67632660 4.56224970 5.70651045
8.00328800 5.68712880 5.27381010
8.05639500 4.84711080 6.83673105
6.64011760 8.91992655 10.15308435
5.22172720 9.58354425 9.28882410
5.04200200 8.12268615 10.29745125
14.92947320 10.17290910 8.01377010
16.46404620 9.74655975 7.56831840
15.60243260 9.40204815 8.00035290
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909
maximum and minimum number of plane-waves per node : 81909 81909
maximum number of plane-waves: 81909
maximum index in each direction:
IXMAX= 32 IYMAX= 24 IZMAX= 24
IXMIN= -32 IYMIN= -24 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 140 to avoid them
WARNING: aliasing errors must be expected set NGY to 98 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 377384. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 2796. kBytes
fftplans : 87706. kBytes
grid : 227924. kBytes
one-center: 73. kBytes
wavefun : 28885. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 65 NGY = 49 NGZ = 49
(NGX =196 NGY =160 NGZ =160)
gives a total of 156065 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 63.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2535
Maximum index for augmentation-charges 2265 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.107
Maximum number of real-space cells 2x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.4528363E+03 (-0.1479055E+04)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -5983.60411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.41621292
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.03467314
eigenvalues EBANDS = -468.14711591
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 452.83630873 eV
energy without entropy = 452.87098187 energy(sigma->0) = 452.84786644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.3517551E+03 (-0.3295235E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -5983.60411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.41621292
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.03290179
eigenvalues EBANDS = -819.90394110
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 101.08125489 eV
energy without entropy = 101.11415668 energy(sigma->0) = 101.09222215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2042169E+03 (-0.1978267E+03)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -5983.60411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.41621292
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.03833033
eigenvalues EBANDS = -1024.11537269
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -103.13560525 eV
energy without entropy = -103.09727491 energy(sigma->0) = -103.12282847
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3677557E+02 (-0.3655873E+02)
number of electron 63.0000000 magnetization
augmentation part 63.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -5983.60411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.41621292
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1060.87285525
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.91117643 eV
energy without entropy = -139.85475747 energy(sigma->0) = -139.89237011
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9898905E+00 (-0.9870893E+00)
number of electron 62.9999992 magnetization
augmentation part 3.8746553 magnetization
Broyden mixing:
rms(total) = 0.21664E+01 rms(broyden)= 0.21637E+01
rms(prec ) = 0.23449E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -5983.60411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.41621292
PAW double counting = 2143.21900841 -2136.41330556
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -1061.86274580
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.90106698 eV
energy without entropy = -140.84464802 energy(sigma->0) = -140.88226066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.1183611E+02 (-0.2801620E+01)
number of electron 62.9999991 magnetization
augmentation part 3.3123831 magnetization
Broyden mixing:
rms(total) = 0.10900E+01 rms(broyden)= 0.10893E+01
rms(prec ) = 0.11566E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2181
1.2181
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6119.83512215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.01278014
PAW double counting = 3204.34204635 -3199.14407460
entropy T*S EENTRO = -0.08008806
eigenvalues EBANDS = -919.76079949
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -129.06495872 eV
energy without entropy = -128.98487066 energy(sigma->0) = -129.03826270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1388257E+01 (-0.6877218E+00)
number of electron 62.9999995 magnetization
augmentation part 3.2962785 magnetization
Broyden mixing:
rms(total) = 0.61427E+00 rms(broyden)= 0.61377E+00
rms(prec ) = 0.66088E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
0.8473 1.5757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6166.29518936
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 216.09657354
PAW double counting = 4241.11999612 -4235.99677669
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -874.94518565
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.67670191 eV
energy without entropy = -127.62028295 energy(sigma->0) = -127.65789559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.7671685E+00 (-0.1555710E+00)
number of electron 62.9999993 magnetization
augmentation part 3.2844670 magnetization
Broyden mixing:
rms(total) = 0.30507E+00 rms(broyden)= 0.30494E+00
rms(prec ) = 0.33839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3701
2.1098 1.1065 0.8940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6193.96976611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 217.56227873
PAW double counting = 4761.27720899 -4756.24300404
entropy T*S EENTRO = -0.04154676
eigenvalues EBANDS = -847.89500332
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.90953341 eV
energy without entropy = -126.86798664 energy(sigma->0) = -126.89568449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7401230E+00 (-0.1151438E+01)
number of electron 62.9999985 magnetization
augmentation part 3.1845546 magnetization
Broyden mixing:
rms(total) = 0.85467E+00 rms(broyden)= 0.85135E+00
rms(prec ) = 0.99902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0511
2.0642 1.2081 0.6377 0.2945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6221.48919725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.81219210
PAW double counting = 5136.80203795 -5131.78811598
entropy T*S EENTRO = -0.05641896
eigenvalues EBANDS = -822.33045342
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -127.64965645 eV
energy without entropy = -127.59323750 energy(sigma->0) = -127.63085014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1038070E+01 (-0.2233402E+00)
number of electron 62.9999992 magnetization
augmentation part 3.2687055 magnetization
Broyden mixing:
rms(total) = 0.12053E+00 rms(broyden)= 0.10553E+00
rms(prec ) = 0.13331E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1091
2.0840 1.5648 0.8137 0.8137 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6216.48629954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.79446042
PAW double counting = 5122.95326949 -5117.90562671
entropy T*S EENTRO = -0.04665800
eigenvalues EBANDS = -826.32103080
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.61158604 eV
energy without entropy = -126.56492804 energy(sigma->0) = -126.59603338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6078862E-01 (-0.1107420E-01)
number of electron 62.9999994 magnetization
augmentation part 3.2818543 magnetization
Broyden mixing:
rms(total) = 0.15565E+00 rms(broyden)= 0.15476E+00
rms(prec ) = 0.18980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
1.9347 1.9347 1.0583 0.6989 0.6989 0.2832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6223.64150602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 218.95470581
PAW double counting = 5137.58953469 -5132.51943556
entropy T*S EENTRO = -0.03423923
eigenvalues EBANDS = -819.42173346
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.67237467 eV
energy without entropy = -126.63813544 energy(sigma->0) = -126.66096159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.1409673E-01 (-0.1859020E-02)
number of electron 62.9999991 magnetization
augmentation part 3.2411177 magnetization
Broyden mixing:
rms(total) = 0.19862E+00 rms(broyden)= 0.19672E+00
rms(prec ) = 0.23631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
1.9636 1.9636 0.9875 0.9875 0.8882 0.4855 0.3028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6229.65889156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.11469815
PAW double counting = 5130.52193828 -5125.45639203
entropy T*S EENTRO = -0.08020782
eigenvalues EBANDS = -813.49972205
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.65827793 eV
energy without entropy = -126.57807012 energy(sigma->0) = -126.63154199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4929025E-02 (-0.9739636E-03)
number of electron 62.9999993 magnetization
augmentation part 3.2737801 magnetization
Broyden mixing:
rms(total) = 0.14396E+00 rms(broyden)= 0.14185E+00
rms(prec ) = 0.17356E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1539
2.3320 2.3320 1.1748 1.1748 0.7619 0.7619 0.3737 0.3201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6231.10177983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.15171325
PAW double counting = 5125.78988142 -5120.71097455
entropy T*S EENTRO = -0.03585918
eigenvalues EBANDS = -812.14662913
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.65334891 eV
energy without entropy = -126.61748973 energy(sigma->0) = -126.64139585
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.6096896E-02 (-0.8736779E-03)
number of electron 62.9999992 magnetization
augmentation part 3.2602367 magnetization
Broyden mixing:
rms(total) = 0.20270E-01 rms(broyden)= 0.19208E-01
rms(prec ) = 0.29218E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2060
2.5226 2.5226 1.3084 1.1022 1.1022 0.7974 0.7974 0.3823 0.3186
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6237.20591196
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.26819634
PAW double counting = 5113.78411008 -5108.69270173
entropy T*S EENTRO = -0.06047543
eigenvalues EBANDS = -806.14076842
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.64725201 eV
energy without entropy = -126.58677658 energy(sigma->0) = -126.62709354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1092013E-01 (-0.6167924E-03)
number of electron 62.9999993 magnetization
augmentation part 3.2639018 magnetization
Broyden mixing:
rms(total) = 0.79075E-01 rms(broyden)= 0.78952E-01
rms(prec ) = 0.95488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2885
3.2671 2.4816 1.3983 1.3983 1.0830 1.0830 0.7400 0.7400 0.3733 0.3206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6240.86019771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32408368
PAW double counting = 5106.86104533 -5101.76729712
entropy T*S EENTRO = -0.04989257
eigenvalues EBANDS = -802.56621285
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.65817215 eV
energy without entropy = -126.60827958 energy(sigma->0) = -126.64154129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3827975E-02 (-0.2421106E-03)
number of electron 62.9999992 magnetization
augmentation part 3.2581700 magnetization
Broyden mixing:
rms(total) = 0.14898E-01 rms(broyden)= 0.13952E-01
rms(prec ) = 0.17651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4097
3.9738 2.5017 2.2178 1.1253 1.1253 1.1800 1.1800 0.7544 0.7544 0.3204
0.3741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6243.52808433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.33676800
PAW double counting = 5101.12155766 -5096.02052266
entropy T*S EENTRO = -0.06129319
eigenvalues EBANDS = -799.91072469
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.66200012 eV
energy without entropy = -126.60070693 energy(sigma->0) = -126.64156906
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1226139E-01 (-0.1784799E-03)
number of electron 62.9999992 magnetization
augmentation part 3.2527421 magnetization
Broyden mixing:
rms(total) = 0.38970E-01 rms(broyden)= 0.38579E-01
rms(prec ) = 0.46809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5285
5.3211 2.7179 2.2667 1.1246 1.1246 1.2612 1.2612 1.0685 0.7509 0.7509
0.3204 0.3744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.28682298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.34351468
PAW double counting = 5104.31603185 -5099.21510742
entropy T*S EENTRO = -0.06786362
eigenvalues EBANDS = -798.16431311
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.67426151 eV
energy without entropy = -126.60639788 energy(sigma->0) = -126.65164030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.5014524E-02 (-0.5701691E-04)
number of electron 62.9999992 magnetization
augmentation part 3.2547322 magnetization
Broyden mixing:
rms(total) = 0.16256E-01 rms(broyden)= 0.16227E-01
rms(prec ) = 0.19763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5579
5.3946 2.8939 2.2941 1.8105 1.1142 1.1142 1.1673 1.1673 1.0960 0.7528
0.7528 0.3204 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.73461896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.33473419
PAW double counting = 5104.98655736 -5099.88558608
entropy T*S EENTRO = -0.06499562
eigenvalues EBANDS = -797.71566602
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.67927603 eV
energy without entropy = -126.61428041 energy(sigma->0) = -126.65761082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3898700E-02 (-0.2784611E-04)
number of electron 62.9999992 magnetization
augmentation part 3.2581581 magnetization
Broyden mixing:
rms(total) = 0.18968E-01 rms(broyden)= 0.18674E-01
rms(prec ) = 0.22379E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6508
6.6028 3.0457 2.1774 2.1774 1.1371 1.1371 1.3232 1.1276 1.1276 1.0554
0.7524 0.7524 0.3204 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.76658348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32794731
PAW double counting = 5106.22389349 -5101.12258415
entropy T*S EENTRO = -0.06011850
eigenvalues EBANDS = -797.68602850
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68317473 eV
energy without entropy = -126.62305623 energy(sigma->0) = -126.66313523
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2219627E-02 (-0.1769374E-04)
number of electron 62.9999992 magnetization
augmentation part 3.2552413 magnetization
Broyden mixing:
rms(total) = 0.11708E-01 rms(broyden)= 0.11533E-01
rms(prec ) = 0.13911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7152
7.1696 3.6250 2.3112 2.3112 1.3516 1.3516 1.1087 1.1087 1.1767 1.0069
1.0069 0.7523 0.7523 0.3204 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.92687419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32458289
PAW double counting = 5105.84163300 -5100.74052267
entropy T*S EENTRO = -0.06435467
eigenvalues EBANDS = -797.52015781
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68539436 eV
energy without entropy = -126.62103969 energy(sigma->0) = -126.66394280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1235132E-02 (-0.1138284E-04)
number of electron 62.9999992 magnetization
augmentation part 3.2563494 magnetization
Broyden mixing:
rms(total) = 0.82106E-03 rms(broyden)= 0.50432E-03
rms(prec ) = 0.82880E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8115
7.7431 4.5050 2.5698 2.3749 1.5910 1.4064 1.4064 1.1095 1.1095 1.0127
1.0127 0.9415 0.7536 0.7536 0.3204 0.3743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.88043704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32147333
PAW double counting = 5105.96655522 -5100.86554966
entropy T*S EENTRO = -0.06275640
eigenvalues EBANDS = -797.56621403
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68662949 eV
energy without entropy = -126.62387309 energy(sigma->0) = -126.66571069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.7072763E-03 (-0.4897612E-05)
number of electron 62.9999992 magnetization
augmentation part 3.2571501 magnetization
Broyden mixing:
rms(total) = 0.87622E-02 rms(broyden)= 0.87159E-02
rms(prec ) = 0.10446E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8371
8.2932 4.8302 2.6241 2.5121 1.8291 1.5215 1.1000 1.1000 1.2190 1.2190
0.3204 0.3743 0.9257 0.9257 0.7517 0.7517 0.9323
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.84380838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.32001453
PAW double counting = 5105.74921251 -5100.64813399
entropy T*S EENTRO = -0.06154139
eigenvalues EBANDS = -797.60337913
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68733676 eV
energy without entropy = -126.62579537 energy(sigma->0) = -126.66682297
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6153100E-04 (-0.9954355E-06)
number of electron 62.9999992 magnetization
augmentation part 3.2562952 magnetization
Broyden mixing:
rms(total) = 0.66074E-03 rms(broyden)= 0.24328E-03
rms(prec ) = 0.35541E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8594
8.4923 5.1038 2.6523 2.6523 2.0600 1.4899 1.3477 1.3477 1.0928 1.0928
0.3204 0.3743 0.9742 0.9742 0.7522 0.7522 0.9954 0.9954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.86049474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31978776
PAW double counting = 5105.54208914 -5100.44089480
entropy T*S EENTRO = -0.06279946
eigenvalues EBANDS = -797.58538530
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68739830 eV
energy without entropy = -126.62459884 energy(sigma->0) = -126.66646514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1584458E-03 (-0.5651107E-06)
number of electron 62.9999992 magnetization
augmentation part 3.2562120 magnetization
Broyden mixing:
rms(total) = 0.11631E-02 rms(broyden)= 0.11445E-02
rms(prec ) = 0.13798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9010
8.6745 5.4711 3.3263 2.5228 2.2105 1.9501 1.3659 1.1713 1.1713 1.0837
1.0837 0.3204 0.3743 0.9575 0.9575 1.0030 0.9707 0.7523 0.7523
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.85533063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31948695
PAW double counting = 5105.55172777 -5100.45048683
entropy T*S EENTRO = -0.06292722
eigenvalues EBANDS = -797.59032589
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68755674 eV
energy without entropy = -126.62462952 energy(sigma->0) = -126.66658100
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.6139914E-04 (-0.2373369E-06)
number of electron 62.9999992 magnetization
augmentation part 3.2561868 magnetization
Broyden mixing:
rms(total) = 0.12921E-02 rms(broyden)= 0.12910E-02
rms(prec ) = 0.15477E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9135
8.8171 5.8239 3.6896 2.6008 2.3525 1.9503 1.4405 0.3204 0.3743 1.1990
1.1990 1.0649 1.0649 1.0097 1.0097 0.7521 0.7521 0.9823 0.9335 0.9335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.86185026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31970429
PAW double counting = 5105.55508412 -5100.45389327
entropy T*S EENTRO = -0.06294546
eigenvalues EBANDS = -797.58401667
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68761814 eV
energy without entropy = -126.62467269 energy(sigma->0) = -126.66663632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1474775E-04 (-0.1027738E-06)
number of electron 62.9999992 magnetization
augmentation part 3.2562521 magnetization
Broyden mixing:
rms(total) = 0.56177E-03 rms(broyden)= 0.55904E-03
rms(prec ) = 0.67012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9622
8.9092 6.1326 4.0494 2.4617 2.4617 2.0485 2.0485 0.3204 0.3743 1.2488
1.2488 1.0782 1.0782 1.2681 1.2681 0.9464 0.9464 0.7521 0.7521 0.9061
0.9061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.86285990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31970092
PAW double counting = 5105.57297112 -5100.47181328
entropy T*S EENTRO = -0.06284338
eigenvalues EBANDS = -797.58308747
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68763289 eV
energy without entropy = -126.62478950 energy(sigma->0) = -126.66668509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1350829E-04 (-0.7809593E-07)
number of electron 62.9999992 magnetization
augmentation part 3.2563376 magnetization
Broyden mixing:
rms(total) = 0.29057E-03 rms(broyden)= 0.27805E-03
rms(prec ) = 0.33080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9370
8.9919 6.2702 4.2847 2.5706 2.4885 1.9895 1.9320 0.3204 0.3743 1.2468
1.2468 1.0816 1.0816 1.2925 1.2925 0.9289 0.9289 0.7522 0.7522 0.9699
0.9095 0.9095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.86283306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31964812
PAW double counting = 5105.56725858 -5100.46609405
entropy T*S EENTRO = -0.06273021
eigenvalues EBANDS = -797.58319488
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68764640 eV
energy without entropy = -126.62491619 energy(sigma->0) = -126.66673633
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4583798E-05 (-0.3118366E-07)
number of electron 62.9999992 magnetization
augmentation part 3.2563376 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 3.34396081
Ewald energy TEWEN = 3829.25305271
-Hartree energ DENC = -6245.86373754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 219.31965609
PAW double counting = 5105.57223206 -5100.47107148
entropy T*S EENTRO = -0.06275152
eigenvalues EBANDS = -797.58227769
atomic energy EATOM = 2859.80328558
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -126.68765098 eV
energy without entropy = -126.62489946 energy(sigma->0) = -126.66673381
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -95.0641 2 -80.5362 3 -81.3383 4 -79.3173 5 -81.2227
6 -59.5740 7 -60.0503 8 -58.8696 9 -60.0788 10 -41.8281
11 -41.8216 12 -41.7683 13 -42.2218 14 -42.1405 15 -42.4631
16 -41.2055 17 -41.1672 18 -41.1312 19 -42.4585 20 -42.2275
21 -42.2551 22 -42.7056 23 -42.6873 24 -72.5712
E-fermi : -5.0771 XC(G=0): -0.7442 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.1333 2.00000
2 -25.7192 2.00000
3 -25.0716 2.00000
4 -23.9356 2.00000
5 -19.5902 2.00000
6 -17.6227 2.00000
7 -17.2084 2.00000
8 -16.6612 2.00000
9 -15.8194 2.00000
10 -13.5809 2.00000
11 -12.5737 2.00000
12 -12.0622 2.00000
13 -11.7050 2.00000
14 -11.2705 2.00000
15 -11.2262 2.00000
16 -11.1809 2.00000
17 -10.8337 2.00000
18 -10.6374 2.00000
19 -10.6297 2.00000
20 -10.2708 2.00000
21 -9.8374 2.00000
22 -9.6915 2.00000
23 -8.5159 2.00000
24 -7.8981 2.00000
25 -7.7044 2.00000
26 -7.2896 2.00000
27 -7.0955 2.00000
28 -6.8826 2.00000
29 -6.2393 2.00000
30 -6.1612 2.00000
31 -5.2040 1.86991
32 -5.0925 1.13009
33 -2.8903 -0.00000
34 -0.5825 -0.00000
35 -0.3025 -0.00000
36 -0.1593 -0.00000
37 -0.0555 -0.00000
38 0.1357 -0.00000
39 0.2545 0.00000
40 0.4091 0.00000
41 0.4773 0.00000
42 0.6038 0.00000
43 0.6225 0.00000
44 0.6720 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.753 27.567 0.028 0.019 0.015 0.052 0.035 0.028
27.567 38.479 0.039 0.026 0.021 0.073 0.049 0.039
0.028 0.039 4.359 0.001 0.001 8.133 0.001 0.001
0.019 0.026 0.001 4.358 -0.001 0.001 8.132 -0.001
0.015 0.021 0.001 -0.001 4.361 0.001 -0.001 8.137
0.052 0.073 8.133 0.001 0.001 15.186 0.003 0.002
0.035 0.049 0.001 8.132 -0.001 0.003 15.183 -0.002
0.028 0.039 0.001 -0.001 8.137 0.002 -0.002 15.194
total augmentation occupancy for first ion, spin component: 1
10.163 -5.237 -1.386 -0.248 -0.486 0.572 0.117 0.207
-5.237 2.924 0.849 0.157 0.278 -0.324 -0.062 -0.112
-1.386 0.849 3.833 -0.390 -0.663 -1.148 0.152 0.238
-0.248 0.157 -0.390 4.812 -0.365 0.153 -1.505 0.149
-0.486 0.278 -0.663 -0.365 5.579 0.236 0.148 -1.830
0.572 -0.324 -1.148 0.153 0.236 0.369 -0.055 -0.085
0.117 -0.062 0.152 -1.505 0.148 -0.055 0.496 -0.056
0.207 -0.112 0.238 0.149 -1.830 -0.085 -0.056 0.624
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1159.19861 1155.00882 1515.04468 -413.78772 327.44548 243.17337
Hartree 1878.10831 2041.40045 2326.37989 -286.82061 223.51051 197.14059
E(xc) -257.14791 -257.61798 -257.83865 -0.27889 0.29256 0.01987
Local -3699.49212 -3891.91977 -4527.35019 686.25927 -532.67408 -437.07399
n-local -130.88150 -138.01205 -131.06147 -3.70965 3.50608 2.07586
augment 22.07020 23.95140 22.84487 1.05928 -1.43211 -0.51657
Kinetic 1019.53316 1059.83386 1041.72156 18.04271 -19.56080 -5.08283
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2672744 -4.0113132 -6.9153569 0.7644011 1.0876456 -0.2637014
in kB -1.8753572 -1.4281856 -2.4621396 0.2721569 0.3872447 -0.0938881
external PRESSURE = -1.9218941 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.477E+02 -.106E+03 -.561E+02 0.435E+02 0.978E+02 0.520E+02 0.182E+01 0.366E+01 0.400E-01 0.702E-03 0.870E-03 0.889E-03
-.137E+03 -.182E+03 0.166E+03 0.169E+03 0.181E+03 -.179E+03 -.301E+02 0.112E+01 0.152E+02 0.270E-03 0.134E-02 -.376E-03
-.171E+03 0.985E+02 -.199E+02 0.168E+03 -.129E+03 0.320E+01 0.244E+01 0.320E+02 0.169E+02 0.148E-02 0.249E-03 0.706E-03
0.199E+03 0.170E+03 0.492E+02 -.232E+03 -.163E+03 -.449E+02 0.328E+02 -.714E+01 -.349E+01 0.724E-04 -.142E-03 0.190E-03
0.186E+03 0.459E+02 -.114E+03 -.206E+03 -.734E+02 0.103E+03 0.214E+02 0.284E+02 0.117E+02 -.260E-03 0.603E-03 0.954E-03
0.161E+03 -.112E+03 0.149E+03 -.167E+03 0.113E+03 -.152E+03 0.617E+01 -.132E+01 0.303E+01 -.496E-03 0.569E-03 -.459E-03
-.204E+03 -.358E+02 -.112E+03 0.210E+03 0.377E+02 0.116E+03 -.580E+01 -.153E+01 -.327E+01 0.403E-03 0.196E-04 0.366E-04
-.541E+02 0.223E+03 0.120E+03 0.572E+02 -.228E+03 -.122E+03 -.297E+01 0.460E+01 0.229E+01 0.102E-02 -.159E-02 -.721E-03
0.886E+02 -.113E+03 -.187E+03 -.907E+02 0.117E+03 0.193E+03 0.183E+01 -.365E+01 -.523E+01 -.362E-04 0.160E-03 0.308E-03
0.241E+02 0.969E+01 0.822E+02 -.244E+02 -.121E+02 -.872E+02 0.322E+00 0.227E+01 0.511E+01 -.656E-04 0.945E-04 -.132E-03
0.816E+02 -.240E+01 -.425E+01 -.860E+02 0.593E+00 0.723E+01 0.442E+01 0.179E+01 -.306E+01 -.126E-03 0.125E-03 -.556E-04
0.207E+02 -.797E+02 0.273E+02 -.210E+02 0.852E+02 -.279E+02 0.196E+00 -.551E+01 0.660E+00 -.453E-04 0.871E-04 -.663E-04
-.503E+02 0.482E+02 -.495E+02 0.522E+02 -.525E+02 0.525E+02 -.203E+01 0.434E+01 -.301E+01 0.982E-04 0.290E-05 0.195E-04
-.750E+02 -.243E+02 0.252E+02 0.790E+02 0.261E+02 -.284E+02 -.415E+01 -.181E+01 0.332E+01 0.141E-03 0.317E-04 0.117E-04
-.182E+02 -.516E+02 -.582E+02 0.170E+02 0.556E+02 0.617E+02 0.125E+01 -.405E+01 -.357E+01 0.106E-03 0.308E-04 0.301E-04
0.371E+02 0.720E+02 0.374E+02 -.406E+02 -.759E+02 -.394E+02 0.354E+01 0.382E+01 0.202E+01 -.223E-04 -.284E-03 -.139E-03
-.450E+02 0.139E+02 0.720E+02 0.481E+02 -.121E+02 -.761E+02 -.309E+01 -.180E+01 0.406E+01 0.235E-03 -.954E-04 -.199E-03
-.440E+02 0.688E+02 -.245E+02 0.474E+02 -.712E+02 0.281E+02 -.341E+01 0.228E+01 -.364E+01 0.243E-03 -.210E-03 0.744E-04
-.374E+02 -.329E+02 -.619E+02 0.419E+02 0.343E+02 0.648E+02 -.456E+01 -.141E+01 -.284E+01 0.506E-04 0.570E-04 0.934E-04
0.443E+02 -.699E+02 -.845E+01 -.468E+02 0.745E+02 0.689E+01 0.254E+01 -.468E+01 0.154E+01 -.321E-04 0.896E-04 0.529E-04
0.538E+02 0.187E+02 -.642E+02 -.573E+02 -.214E+02 0.677E+02 0.351E+01 0.268E+01 -.357E+01 -.355E-04 0.460E-05 0.887E-04
0.376E+02 -.504E+02 -.257E+01 -.425E+02 0.561E+02 0.264E+01 0.486E+01 -.515E+01 -.226E+00 0.503E-03 -.525E-03 -.309E-04
-.589E+02 -.208E+02 0.272E+02 0.652E+02 0.234E+02 -.304E+02 -.609E+01 -.211E+01 0.295E+01 -.654E-03 -.200E-03 0.296E-03
-.214E+02 0.350E+02 -.183E+02 0.164E+02 -.651E+02 0.295E+02 0.483E+01 0.291E+02 -.109E+02 -.297E-04 0.344E-03 -.144E-03
-----------------------------------------------------------------------------------------------
-.297E+02 -.759E+02 -.260E+02 -.568E-13 -.711E-13 -.746E-13 0.297E+02 0.759E+02 0.260E+02 0.352E-02 0.164E-02 0.143E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.27585 7.77825 7.46801 -2.316217 -4.380041 -4.054996
7.10340 8.58489 5.94921 1.487223 0.786921 2.079101
8.74385 7.04648 7.77753 -0.838794 1.724065 0.276517
6.62533 6.34784 6.69573 0.000584 0.091320 0.786101
5.97169 7.79365 8.50675 1.381595 0.960271 -0.067491
5.85861 8.93498 5.36599 -0.201684 0.374244 0.063623
9.84813 7.49292 8.54317 0.677735 0.323769 0.381311
7.37219 5.31693 6.10613 0.120995 0.084356 0.043705
5.72028 8.64849 9.60740 -0.211016 0.539457 0.463258
5.80151 8.48508 4.35997 0.055959 -0.111876 0.133537
5.00319 8.59359 5.96972 -0.025004 -0.016662 -0.080496
5.81611 10.03168 5.24092 -0.111598 -0.041462 0.044782
10.23439 6.64261 9.12856 -0.059442 0.038190 -0.043166
10.65718 7.85390 7.88282 -0.103395 -0.010926 0.059014
9.57323 8.30141 9.24306 0.121294 -0.067777 -0.002017
6.67633 4.56225 5.70651 0.023521 -0.023638 0.018205
8.00329 5.68713 5.27381 -0.007472 0.005415 -0.075303
8.05639 4.84711 6.83673 -0.036198 -0.128602 -0.045034
6.64012 8.91993 10.15308 -0.065939 -0.047902 0.064860
5.22173 9.58354 9.28882 0.048943 -0.090070 -0.013922
5.04200 8.12269 10.29745 0.072458 -0.009286 -0.032323
14.92947 10.17291 8.01377 -0.042842 0.552797 -0.151809
16.46405 9.74656 7.56832 0.211871 0.456520 -0.222713
15.60243 9.40205 8.00035 -0.182577 -1.009083 0.375254
-----------------------------------------------------------------------------------
total drift: 0.014307 0.007250 0.001123
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.6876509806 eV
energy without entropy= -126.6248994633 energy(sigma->0) = -126.66673381
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.4094700E-01 (-0.2238181E+02)
number of electron 62.9999978 magnetization
augmentation part 3.3093052 magnetization
free energy = -0.126646699395E+03 energy without entropy= -0.126590280437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3580371E+00 (-0.7686189E+00)
number of electron 62.9999979 magnetization
augmentation part 3.3378036 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0739
1.0739
free energy = -0.127004736531E+03 energy without entropy= -0.126948317572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1607036E+00 (-0.5640932E-01)
number of electron 62.9999980 magnetization
augmentation part 3.2980828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3102
0.9611 1.6593
free energy = -0.126844032893E+03 energy without entropy= -0.126788232042E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5137336E-01 (-0.2046541E-01)
number of electron 62.9999980 magnetization
augmentation part 3.3002489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
1.9862 0.8950 0.8950
free energy = -0.126792659534E+03 energy without entropy= -0.126762127013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.9791263E-01 (-0.1396520E+00)
number of electron 62.9999986 magnetization
augmentation part 3.2280381 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
1.9588 0.9868 0.9868 0.0528
free energy = -0.126890572159E+03 energy without entropy= -0.126849443323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) : 0.1905372E+00 (-0.1143612E+00)
number of electron 62.9999981 magnetization
augmentation part 3.2941990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0944
2.4076 1.0957 1.0957 0.8050 0.0679
free energy = -0.126700034970E+03 energy without entropy= -0.126655708906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6431410E-01 (-0.1761617E-02)
number of electron 62.9999982 magnetization
augmentation part 3.2759556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9414
2.3907 1.0785 1.0785 0.7600 0.2744 0.0662
free energy = -0.126764349073E+03 energy without entropy= -0.126706700991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) : 0.1556328E-01 (-0.8953310E-03)
number of electron 62.9999981 magnetization
augmentation part 3.2860249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9698
2.3674 1.1317 1.1317 0.7098 0.7098 0.6716 0.0666
free energy = -0.126748785793E+03 energy without entropy= -0.126697921462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3429189E-02 (-0.3417922E-03)
number of electron 62.9999981 magnetization
augmentation part 3.2934275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1656
2.7718 1.6326 1.6326 0.9367 0.9367 0.8925 0.4552 0.0666
free energy = -0.126752214982E+03 energy without entropy= -0.126711171238E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8288824E-02 (-0.3097823E-02)
number of electron 62.9999981 magnetization
augmentation part 3.2938482 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0468
2.7011 1.6184 1.6184 0.9672 0.9672 0.8766 0.4323 0.0666 0.1731
free energy = -0.126760503805E+03 energy without entropy= -0.126718508778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.1833558E-03 (-0.4168780E-03)
number of electron 62.9999981 magnetization
augmentation part 3.2960124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0337
2.8063 1.9317 1.3850 0.9939 0.9939 0.9130 0.4658 0.0666 0.3906 0.3906
free energy = -0.126760687161E+03 energy without entropy= -0.126722077600E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1875786E-02 (-0.8575926E-04)
number of electron 62.9999981 magnetization
augmentation part 3.2975174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.6342 1.9665 1.9665 1.1207 1.1207 0.9539 0.6943 0.6943 0.4353 0.4353
0.0666
free energy = -0.126762562947E+03 energy without entropy= -0.126726250794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.3018745E-02 (-0.2349971E-03)
number of electron 62.9999981 magnetization
augmentation part 3.2987949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1982
2.8946 2.8946 1.9518 1.2626 1.2626 0.7953 0.7953 0.8810 0.6773 0.4485
0.4485 0.0666
free energy = -0.126765581692E+03 energy without entropy= -0.126731974938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2506858E-02 (-0.5513532E-04)
number of electron 62.9999981 magnetization
augmentation part 3.2984121 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3119
4.5283 2.6027 1.9726 1.4134 1.4134 0.9546 0.8768 0.8768 0.7292 0.7292
0.4458 0.4458 0.0666
free energy = -0.126768088550E+03 energy without entropy= -0.126733752428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1546179E-02 (-0.3539075E-04)
number of electron 62.9999981 magnetization
augmentation part 3.2978396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3294
4.7482 2.4819 2.3992 1.5038 1.5038 0.0666 0.9478 0.9478 0.7973 0.7973
0.7630 0.7630 0.4463 0.4463
free energy = -0.126769634729E+03 energy without entropy= -0.126734197187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1086715E-02 (-0.1988373E-04)
number of electron 62.9999981 magnetization
augmentation part 3.2980633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
4.9400 2.5914 2.5914 1.8316 1.2580 1.2580 1.3206 0.0666 0.8311 0.8311
0.9063 0.7475 0.7475 0.4459 0.4459
free energy = -0.126770721445E+03 energy without entropy= -0.126735693466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.6161188E-03 (-0.8051679E-05)
number of electron 62.9999981 magnetization
augmentation part 3.2980993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4829
6.0503 2.8226 2.8226 1.7524 1.7524 1.2925 0.0666 1.0583 1.0583 0.8714
0.8714 0.8005 0.8005 0.8144 0.4460 0.4460
free energy = -0.126771337563E+03 energy without entropy= -0.126736293250E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2875118E-03 (-0.2289860E-05)
number of electron 62.9999981 magnetization
augmentation part 3.2976939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
6.5240 3.4323 2.5944 1.7801 1.4981 1.4981 1.3268 1.3268 0.0666 1.0463
0.8457 0.8457 0.8330 0.7641 0.7641 0.4460 0.4460
free energy = -0.126771625075E+03 energy without entropy= -0.126735984631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1573208E-03 (-0.1045858E-05)
number of electron 62.9999981 magnetization
augmentation part 3.2977256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5493
6.6289 3.4238 2.4704 2.4704 1.7031 1.7031 1.2638 1.2638 0.0666 0.8708
0.8708 0.9775 0.8899 0.8899 0.7514 0.7514 0.4460 0.4460
free energy = -0.126771782396E+03 energy without entropy= -0.126736235010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.9578200E-04 (-0.1268204E-05)
number of electron 62.9999981 magnetization
augmentation part 3.2977044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6229
7.4764 3.3226 2.9194 2.9194 1.9297 1.2809 1.2809 1.3874 1.3874 0.0666
0.8483 0.8483 0.4460 0.4460 1.0196 0.8737 0.8737 0.7548 0.7548
free energy = -0.126771878178E+03 energy without entropy= -0.126736298081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.7129631E-04 (-0.7764682E-06)
number of electron 62.9999981 magnetization
augmentation part 3.2976949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6027
7.4890 3.8055 2.5910 2.5910 2.0525 1.5284 1.5284 1.3644 1.3644 0.0666
0.8571 0.8571 0.9295 0.9295 0.8409 0.8409 0.7631 0.7631 0.4460 0.4460
free energy = -0.126771949474E+03 energy without entropy= -0.126736317846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.2095993E-04 (-0.2347430E-06)
number of electron 62.9999981 magnetization
augmentation part 3.2977029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
7.8798 4.2150 2.7777 2.7777 2.2347 1.6115 1.3823 1.3823 0.0666 1.2135
1.2135 1.1545 0.8571 0.8571 0.9853 0.9853 0.8774 0.7581 0.7581 0.4460
0.4460
free energy = -0.126771970434E+03 energy without entropy= -0.126736367357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2800271E-04 (-0.3823601E-06)
number of electron 62.9999981 magnetization
augmentation part 3.2977326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6542
8.1413 4.2505 3.2210 2.3724 2.3724 1.4705 1.4705 0.0666 1.4503 1.4503
1.2368 1.2368 0.4460 0.4460 0.8641 0.8641 0.8824 0.8824 0.7565 0.7565
0.9231 0.8329
free energy = -0.126771998437E+03 energy without entropy= -0.126736472463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6739063E-05 (-0.8885521E-07)
number of electron 62.9999981 magnetization
augmentation part 3.2977326 magnetization
free energy = -0.126772005176E+03 energy without entropy= -0.126736430156E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -93.6377 2 -80.0620 3 -79.8056 4 -80.4284 5 -79.8955
6 -59.6112 7 -59.4057 8 -59.4313 9 -59.4601 10 -41.8583
11 -42.0072 12 -42.0623 13 -41.8318 14 -41.8261 15 -41.8778
16 -41.5561 17 -41.6153 18 -41.5281 19 -41.8184 20 -41.9740
21 -41.8506 22 -42.8725 23 -42.8694 24 -73.5565
E-fermi : -5.8193 XC(G=0): -0.7384 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.0369 2.00000
2 -24.4081 2.00000
3 -24.1844 2.00000
4 -24.0785 2.00000
5 -19.9885 2.00000
6 -17.3437 2.00000
7 -16.8317 2.00000
8 -16.6196 2.00000
9 -16.4583 2.00000
10 -12.9406 2.00000
11 -11.8594 2.00000
12 -11.5566 2.00000
13 -11.5106 2.00000
14 -10.7579 2.00000
15 -10.6932 2.00000
16 -10.6323 2.00000
17 -10.5539 2.00000
18 -10.5106 2.00000
19 -10.3919 2.00000
20 -10.2876 2.00000
21 -10.2143 2.00000
22 -10.1038 2.00000
23 -7.9337 2.00000
24 -7.4654 2.00000
25 -7.3960 2.00000
26 -7.2118 2.00000
27 -6.8861 2.00000
28 -6.7138 2.00000
29 -6.4034 2.00029
30 -6.0592 2.07072
31 -5.9516 1.89141
32 -5.8237 1.03759
33 -0.6581 -0.00000
34 -0.4882 0.00000
35 -0.2291 0.00000
36 -0.0081 0.00000
37 0.0568 0.00000
38 0.2520 0.00000
39 0.3965 0.00000
40 0.4787 0.00000
41 0.4966 0.00000
42 0.6226 0.00000
43 0.7111 0.00000
44 0.7410 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.646 27.417 -0.002 -0.001 -0.003 -0.003 -0.002 -0.005
27.417 38.267 -0.003 -0.001 -0.004 -0.004 -0.002 -0.006
-0.002 -0.003 4.369 0.004 0.005 8.150 0.007 0.010
-0.001 -0.001 0.004 4.359 0.002 0.007 8.132 0.003
-0.003 -0.004 0.005 0.002 4.361 0.010 0.003 8.135
-0.003 -0.004 8.150 0.007 0.010 15.213 0.014 0.018
-0.002 -0.002 0.007 8.132 0.003 0.014 15.179 0.006
-0.005 -0.006 0.010 0.003 8.135 0.018 0.006 15.186
total augmentation occupancy for first ion, spin component: 1
15.858 -8.650 -3.308 -2.262 -1.608 1.316 0.901 0.635
-8.650 4.889 1.965 1.302 0.957 -0.776 -0.524 -0.375
-3.308 1.965 8.315 0.480 1.066 -2.821 -0.174 -0.407
-2.262 1.302 0.480 6.528 0.445 -0.175 -2.161 -0.154
-1.608 0.957 1.066 0.445 6.079 -0.413 -0.155 -2.052
1.316 -0.776 -2.821 -0.175 -0.413 0.996 0.068 0.158
0.901 -0.524 -0.174 -2.161 -0.155 0.068 0.743 0.058
0.635 -0.375 -0.407 -0.154 -2.052 0.158 0.058 0.709
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1114.26943 1241.26916 1514.77914 -371.11363 328.17102 240.30119
Hartree 1889.85349 2069.62115 2339.63091 -278.71516 226.48838 193.31467
E(xc) -258.03816 -258.90732 -258.82225 -0.45083 0.10071 -0.14373
Local -3675.99136 -3998.57798 -4541.33800 639.42469 -538.32063 -429.64894
n-local -132.58509 -129.44324 -129.39362 -0.28721 5.88226 4.48707
augment 22.83405 23.92965 23.25448 0.91107 -1.30347 -0.72883
Kinetic 1025.84771 1059.36441 1044.11801 17.75322 -16.02556 -6.28732
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.4659770 10.5997888 -4.4273602 7.5221495 4.9927004 1.2940999
in kB -3.7263002 3.7739425 -1.5763147 2.6781817 1.7775981 0.4607506
external PRESSURE = -0.5095575 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.343E+02 -.821E+02 -.530E+02 0.310E+02 0.745E+02 0.468E+02 0.709E+01 0.151E+02 0.124E+02 0.776E-03 -.312E-03 0.276E-03
-.130E+03 -.215E+03 0.174E+03 0.159E+03 0.230E+03 -.187E+03 -.296E+02 -.129E+02 0.117E+02 0.534E-03 -.433E-03 0.856E-03
-.182E+03 0.733E+02 -.374E+02 0.179E+03 -.950E+02 0.263E+02 0.211E+01 0.223E+02 0.110E+02 -.428E-03 -.259E-03 -.295E-03
0.217E+03 0.210E+03 0.595E+02 -.254E+03 -.223E+03 -.601E+02 0.340E+02 0.348E+01 -.366E+01 0.798E-03 0.527E-03 0.635E-03
0.171E+03 0.218E+02 -.129E+03 -.185E+03 -.435E+02 0.121E+03 0.143E+02 0.221E+02 0.811E+01 0.746E-03 0.255E-03 -.199E-03
0.143E+03 -.105E+03 0.146E+03 -.147E+03 0.106E+03 -.149E+03 0.581E+01 -.187E+01 0.287E+01 0.120E-03 0.490E-05 0.315E-03
-.201E+03 -.263E+02 -.107E+03 0.206E+03 0.279E+02 0.110E+03 -.639E+01 -.156E+01 -.359E+01 -.115E-02 -.371E-03 -.673E-03
-.529E+02 0.222E+03 0.123E+03 0.567E+02 -.228E+03 -.126E+03 -.414E+01 0.538E+01 0.273E+01 0.134E-03 0.302E-03 0.308E-03
0.943E+02 -.108E+03 -.185E+03 -.953E+02 0.111E+03 0.190E+03 0.224E+01 -.397E+01 -.562E+01 0.222E-03 0.990E-04 -.510E-04
0.226E+02 0.103E+02 0.806E+02 -.226E+02 -.127E+02 -.852E+02 0.268E+00 0.233E+01 0.499E+01 -.449E-05 0.678E-05 0.824E-04
0.810E+02 -.162E+01 -.318E+01 -.855E+02 -.249E+00 0.638E+01 0.447E+01 0.189E+01 -.308E+01 0.251E-04 -.100E-04 0.608E-04
0.205E+02 -.795E+02 0.280E+02 -.207E+02 0.857E+02 -.286E+02 0.190E+00 -.587E+01 0.712E+00 0.622E-05 -.566E-05 0.521E-04
-.489E+02 0.499E+02 -.486E+02 0.508E+02 -.548E+02 0.517E+02 -.189E+01 0.459E+01 -.302E+01 -.170E-03 -.405E-04 -.729E-04
-.752E+02 -.236E+02 0.269E+02 0.798E+02 0.257E+02 -.309E+02 -.423E+01 -.189E+01 0.374E+01 -.194E-03 -.773E-04 -.693E-04
-.170E+02 -.518E+02 -.589E+02 0.156E+02 0.564E+02 0.630E+02 0.169E+01 -.424E+01 -.365E+01 -.167E-03 -.761E-04 -.681E-04
0.370E+02 0.718E+02 0.375E+02 -.403E+02 -.754E+02 -.394E+02 0.347E+01 0.381E+01 0.200E+01 0.653E-04 0.589E-04 0.321E-04
-.449E+02 0.144E+02 0.727E+02 0.478E+02 -.125E+02 -.768E+02 -.317E+01 -.173E+01 0.418E+01 0.130E-04 -.633E-05 0.130E-03
-.447E+02 0.696E+02 -.246E+02 0.481E+02 -.720E+02 0.283E+02 -.351E+01 0.243E+01 -.370E+01 0.273E-04 0.148E-03 0.199E-04
-.383E+02 -.319E+02 -.621E+02 0.433E+02 0.334E+02 0.652E+02 -.487E+01 -.122E+01 -.272E+01 0.236E-04 -.628E-04 -.691E-04
0.453E+02 -.703E+02 -.714E+01 -.482E+02 0.758E+02 0.515E+01 0.265E+01 -.492E+01 0.187E+01 0.553E-04 -.696E-04 -.214E-04
0.540E+02 0.205E+02 -.634E+02 -.577E+02 -.236E+02 0.670E+02 0.352E+01 0.293E+01 -.356E+01 0.642E-04 0.231E-05 -.451E-04
0.325E+02 -.494E+02 -.101E+01 -.356E+02 0.531E+02 0.102E+01 0.387E+01 -.461E+01 -.247E-01 -.255E-03 0.286E-03 0.111E-04
-.540E+02 -.225E+02 0.259E+02 0.580E+02 0.242E+02 -.279E+02 -.501E+01 -.213E+01 0.255E+01 0.335E-03 0.143E-03 -.155E-03
-.221E+02 0.343E+02 -.180E+02 0.172E+02 -.630E+02 0.287E+02 0.509E+01 0.301E+02 -.113E+02 -.663E-04 -.154E-03 0.118E-03
-----------------------------------------------------------------------------------------------
-.279E+02 -.695E+02 -.249E+02 -.135E-12 -.853E-13 0.249E-13 0.279E+02 0.695E+02 0.249E+02 0.151E-02 -.456E-04 0.118E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.16411 7.56694 7.27239 3.828477 7.465848 6.101384
7.17515 8.62285 6.04951 -1.382246 2.051275 -1.380794
8.70338 7.12966 7.79087 -0.147610 0.548448 -0.015105
6.62536 6.35225 6.73365 -3.590807 -10.038719 -4.271311
6.03834 7.83998 8.50350 0.236531 0.386624 -0.287743
5.84888 8.95304 5.36906 1.528347 -0.806238 0.467531
9.88082 7.50854 8.56157 -1.797967 0.049547 -0.665829
7.37802 5.32100 6.10824 -0.278060 -0.738560 -0.344504
5.71010 8.67451 9.62975 1.166662 -0.743750 -0.952940
5.80421 8.47968 4.36642 0.279650 -0.007484 0.362821
5.00198 8.59278 5.96584 0.013495 0.029110 0.117552
5.81073 10.02968 5.24308 0.026898 0.408062 0.091544
10.23153 6.64445 9.12648 0.009064 -0.275740 0.083590
10.65219 7.85338 7.88567 0.437764 0.211427 -0.296031
9.57908 8.29814 9.24296 0.243173 0.384977 0.432864
6.67746 4.56111 5.70739 0.141739 0.204996 0.124882
8.00293 5.68739 5.27018 -0.175783 0.165351 0.120684
8.05465 4.84091 6.83456 -0.119114 0.050213 -0.002500
6.63694 8.91762 10.15621 0.065287 0.267704 0.353802
5.22409 9.57920 9.28815 -0.295172 0.572847 -0.113974
5.04550 8.12224 10.29589 -0.184930 -0.186258 0.074810
14.92741 10.19958 8.00645 0.802809 -0.930772 -0.013180
16.47427 9.76858 7.55757 -1.035644 -0.427630 0.521973
15.59362 9.35337 8.01846 0.227439 1.358723 -0.509526
-----------------------------------------------------------------------------------
total drift: 0.001346 0.004520 0.005264
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -126.7720051760 eV
energy without entropy= -126.7364301563 energy(sigma->0) = -126.76014684
d Force =-0.4666487E+00[-0.377E+01, 0.284E+01] d Energy = 0.8435420E-01-0.551E+00
d Force =-0.4139887E+02[-0.359E+02,-0.469E+02] d Ewald =-0.4106566E+02-0.333E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.084354 1 .order 0.466649 -2.837005 3.770303
(g-gl).g = 0.284E+01 g.g = 0.284E+01 gl.gl = 0.000E+00
g(Force) = 0.284E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.55305 (harmonic = 0.42937) maximal distance =0.05547215
next E = -127.565370 (d E = -0.87772)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.1189509E+01 (-0.4993304E+01)
number of electron 63.0000032 magnetization
augmentation part 3.2091305 magnetization
free energy = -0.127961507492E+03 energy without entropy= -0.127907461641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) :-0.9314724E+00 (-0.5060664E+01)
number of electron 63.0000028 magnetization
augmentation part 3.3365022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5733
0.5733
free energy = -0.128892979921E+03 energy without entropy= -0.128836560963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.9092756E+00 (-0.1720919E+00)
number of electron 63.0000028 magnetization
augmentation part 3.3297510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8032
0.8032 0.8032
free energy = -0.127983704370E+03 energy without entropy= -0.127927285411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.3118303E+00 (-0.1120101E+00)
number of electron 63.0000027 magnetization
augmentation part 3.2878792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
0.6972 0.9414 0.9414
free energy = -0.127671874029E+03 energy without entropy= -0.127615455071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) : 0.2597193E-01 (-0.9606895E-02)
number of electron 63.0000027 magnetization
augmentation part 3.2957329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
1.4596 1.4596 0.8633 0.8633
free energy = -0.127645902100E+03 energy without entropy= -0.127589483142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.7160180E-01 (-0.7686400E-02)
number of electron 63.0000027 magnetization
augmentation part 3.2973242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
1.8283 1.8283 0.8233 0.8119 0.8119
free energy = -0.127574300296E+03 energy without entropy= -0.127526432681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2512552E-01 (-0.5759754E-01)
number of electron 63.0000031 magnetization
augmentation part 3.2415462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0300
2.1944 1.1487 1.1487 0.7696 0.7696 0.1492
free energy = -0.127599425815E+03 energy without entropy= -0.127521862378E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.8704306E-01 (-0.9311456E-01)
number of electron 63.0000027 magnetization
augmentation part 3.2980778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0130
2.0987 1.1581 1.1581 0.8521 0.8287 0.8287 0.1663
free energy = -0.127512382758E+03 energy without entropy= -0.127481165441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.4312643E-01 (-0.4426148E-03)
number of electron 63.0000027 magnetization
augmentation part 3.2976162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.3328 1.2681 1.2681 1.0381 1.0381 0.7799 0.7799 0.1663
free energy = -0.127555509185E+03 energy without entropy= -0.127524432242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.1376913E-01 (-0.2352032E-03)
number of electron 63.0000027 magnetization
augmentation part 3.2902735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1470
2.1151 2.1151 1.2814 1.2814 0.9185 0.9185 0.7632 0.7632 0.1667
free energy = -0.127541740053E+03 energy without entropy= -0.127496596131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.2446995E-02 (-0.1008320E-03)
number of electron 63.0000028 magnetization
augmentation part 3.2780981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2014
2.4401 2.4401 1.2166 1.2166 1.0689 1.0689 0.8865 0.7549 0.7549 0.1665
free energy = -0.127544187048E+03 energy without entropy= -0.127477918615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.7679927E-03 (-0.1254659E-03)
number of electron 63.0000027 magnetization
augmentation part 3.2893781 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2330
2.6587 2.6587 1.2902 1.2902 1.1107 1.1107 0.8836 0.8836 0.7549 0.7549
0.1665
free energy = -0.127544955040E+03 energy without entropy= -0.127496774983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.5102808E-03 (-0.3323029E-04)
number of electron 63.0000028 magnetization
augmentation part 3.2850349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
3.2529 1.9775 1.9775 1.2679 1.2679 0.9811 0.9811 0.7505 0.7505 0.9704
0.8588 0.1665
free energy = -0.127545465321E+03 energy without entropy= -0.127488760430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.1163211E-02 (-0.1359334E-04)
number of electron 63.0000028 magnetization
augmentation part 3.2855810 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
3.8905 2.1371 2.0244 1.2879 1.2879 1.4233 0.9691 0.9691 0.7468 0.7468
0.8686 0.8686 0.1665
free energy = -0.127546628532E+03 energy without entropy= -0.127490518014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.6694158E-03 (-0.8449510E-05)
number of electron 63.0000027 magnetization
augmentation part 3.2869615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
4.3909 2.2837 2.2837 1.6831 1.2774 1.2774 0.9523 0.9523 1.0495 0.7496
0.7496 0.8451 0.8451 0.1665
free energy = -0.127547297948E+03 energy without entropy= -0.127493790204E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1626340E-03 (-0.5524660E-05)
number of electron 63.0000028 magnetization
augmentation part 3.2840597 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4755
5.6033 2.8925 1.8888 1.8888 1.2865 1.2865 0.9928 0.9928 0.9824 0.9824
0.8479 0.8479 0.7371 0.7371 0.1665
free energy = -0.127547460582E+03 energy without entropy= -0.127489062176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.6969085E-04 (-0.3059105E-05)
number of electron 63.0000028 magnetization
augmentation part 3.2852656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4874
5.9562 2.8246 1.9826 1.9826 1.2991 1.2991 1.1653 1.1653 1.0597 0.9031
0.9031 0.7411 0.7411 0.8046 0.8046 0.1665
free energy = -0.127547530272E+03 energy without entropy= -0.127491171500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.2119667E-03 (-0.9988034E-06)
number of electron 63.0000028 magnetization
augmentation part 3.2854648 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5952
7.0538 3.1791 2.4393 1.7803 1.7803 1.2915 1.2915 1.0886 1.0886 0.9413
0.9413 1.0065 0.7402 0.7402 0.7942 0.7942 0.1665
free energy = -0.127547742239E+03 energy without entropy= -0.127491645349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.1034074E-03 (-0.4576405E-06)
number of electron 63.0000028 magnetization
augmentation part 3.2856356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6228
7.4327 3.4606 2.7022 1.9159 1.9159 1.2901 1.2901 1.1321 1.1321 0.1665
0.9334 0.9334 0.7406 0.7406 0.7864 0.7864 0.9260 0.9260
free energy = -0.127547845647E+03 energy without entropy= -0.127492028769E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4089000E-04 (-0.2432768E-06)
number of electron 63.0000028 magnetization
augmentation part 3.2856649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6795
7.9109 3.6918 2.9322 2.0013 1.7194 1.7194 1.2932 1.2932 0.1665 1.1086
1.1086 0.9411 0.9411 0.7401 0.7401 1.0969 0.8054 0.8054 0.8952
free energy = -0.127547886537E+03 energy without entropy= -0.127492128854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2048281E-04 (-0.1660926E-06)
number of electron 63.0000028 magnetization
augmentation part 3.2855340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6975
8.1415 4.2497 2.9321 1.9293 1.9293 1.6814 1.2905 1.2905 0.1665 1.1595
1.1595 1.2483 0.9398 0.9398 0.7400 0.7400 0.9106 0.9106 0.7954 0.7954
free energy = -0.127547907019E+03 energy without entropy= -0.127491947465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 22) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.3399257E-05 (-0.7978182E-07)
number of electron 63.0000028 magnetization
augmentation part 3.2855340 magnetization
free energy = -0.127547910419E+03 energy without entropy= -0.127492150955E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -94.1827 2 -80.2291 3 -80.5602 4 -79.8316 5 -80.4550
6 -59.5736 7 -59.7231 8 -59.1338 9 -59.7058 10 -41.8035
11 -41.9010 12 -41.9137 13 -42.0364 14 -42.0060 15 -42.1597
16 -41.3602 17 -41.3661 18 -41.3114 19 -42.0840 20 -42.0324
21 -42.0092 22 -42.8351 23 -42.8246 24 -73.1727
E-fermi : -5.5409 XC(G=0): -0.7367 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.6664 2.00000
2 -24.8760 2.00000
3 -24.6787 2.00000
4 -24.3435 2.00000
5 -19.8662 2.00000
6 -17.4059 2.00000
7 -16.9425 2.00000
8 -16.6908 2.00000
9 -16.2350 2.00000
10 -13.1496 2.00000
11 -12.1204 2.00000
12 -11.7274 2.00000
13 -11.5340 2.00000
14 -10.9351 2.00000
15 -10.8632 2.00000
16 -10.8119 2.00000
17 -10.7142 2.00000
18 -10.7096 2.00000
19 -10.4409 2.00000
20 -10.4120 2.00000
21 -10.0489 2.00000
22 -9.9568 2.00000
23 -7.9512 2.00000
24 -7.6236 2.00000
25 -7.2350 2.00000
26 -7.0958 2.00000
27 -6.9225 2.00000
28 -6.8279 2.00000
29 -6.6410 2.00000
30 -6.5127 2.00000
31 -5.6830 1.92710
32 -5.5495 1.07290
33 -1.2611 -0.00000
34 -0.4781 -0.00000
35 -0.2909 -0.00000
36 -0.0653 0.00000
37 -0.0183 0.00000
38 0.2350 0.00000
39 0.3484 0.00000
40 0.4660 0.00000
41 0.5064 0.00000
42 0.6178 0.00000
43 0.6927 0.00000
44 0.7163 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.675 27.458 0.016 0.010 0.008 0.029 0.019 0.015
27.458 38.325 0.022 0.014 0.011 0.041 0.026 0.020
0.016 0.022 4.357 0.002 0.002 8.129 0.003 0.003
0.010 0.014 0.002 4.354 0.000 0.003 8.123 0.001
0.008 0.011 0.002 0.000 4.356 0.003 0.001 8.128
0.029 0.041 8.129 0.003 0.003 15.176 0.005 0.006
0.019 0.026 0.003 8.123 0.001 0.005 15.165 0.001
0.015 0.020 0.003 0.001 8.128 0.006 0.001 15.174
total augmentation occupancy for first ion, spin component: 1
12.934 -6.886 -1.947 -1.193 -0.872 0.791 0.486 0.354
-6.886 3.852 1.169 0.690 0.511 -0.459 -0.277 -0.203
-1.947 1.169 5.844 -0.046 0.047 -1.897 0.026 -0.025
-1.193 0.690 -0.046 5.912 0.046 0.026 -1.925 -0.004
-0.872 0.511 0.047 0.046 5.902 -0.027 -0.005 -1.975
0.791 -0.459 -1.897 0.026 -0.027 0.646 -0.009 0.012
0.486 -0.277 0.026 -1.925 -0.005 -0.009 0.653 0.001
0.354 -0.203 -0.025 -0.004 -1.975 0.012 0.001 0.680
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1136.99344 1195.21843 1521.14568 -394.54892 324.03228 241.15393
Hartree 1884.68899 2057.31120 2335.84701 -283.36318 224.36886 194.74604
E(xc) -257.65044 -258.27464 -258.40653 -0.34401 0.19736 -0.06502
Local -3688.61166 -3945.29135 -4543.01895 665.48529 -531.75517 -432.51131
n-local -132.01558 -135.14046 -130.16210 -2.40566 4.40907 3.26414
augment 22.54889 24.15188 23.16950 0.96561 -1.34838 -0.60841
Kinetic 1022.02708 1060.19987 1042.51593 17.76023 -17.40354 -5.66868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.6753234 1.5188986 -5.5655018 3.5493551 2.5004843 0.3106989
in kB -3.0887570 0.5407878 -1.9815380 1.2637103 0.8902710 0.1106210
external PRESSURE = -1.5098357 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.390E+02 -.878E+02 -.546E+02 0.355E+02 0.806E+02 0.494E+02 0.356E+01 0.702E+01 0.565E+01 0.141E-03 0.516E-03 0.400E-03
-.133E+03 -.201E+03 0.172E+03 0.162E+03 0.209E+03 -.186E+03 -.295E+02 -.673E+01 0.142E+02 0.285E-03 0.966E-03 -.656E-03
-.178E+03 0.844E+02 -.300E+02 0.176E+03 -.110E+03 0.166E+02 0.174E+01 0.271E+02 0.137E+02 0.860E-03 0.292E-03 0.498E-03
0.208E+03 0.190E+03 0.551E+02 -.243E+03 -.192E+03 -.531E+02 0.337E+02 -.121E+01 -.305E+01 -.378E-03 -.565E-03 -.130E-03
0.179E+03 0.321E+02 -.123E+03 -.196E+03 -.565E+02 0.114E+03 0.180E+02 0.251E+02 0.924E+01 -.549E-03 0.488E-03 0.636E-03
0.150E+03 -.108E+03 0.148E+03 -.156E+03 0.109E+03 -.150E+03 0.606E+01 -.161E+01 0.301E+01 -.316E-03 0.300E-03 -.316E-03
-.203E+03 -.305E+02 -.110E+03 0.208E+03 0.322E+02 0.113E+03 -.618E+01 -.155E+01 -.349E+01 0.520E-03 0.164E-03 0.260E-03
-.533E+02 0.222E+03 0.121E+03 0.568E+02 -.228E+03 -.124E+03 -.357E+01 0.500E+01 0.254E+01 0.250E-03 -.624E-03 -.285E-03
0.918E+02 -.110E+03 -.186E+03 -.933E+02 0.114E+03 0.191E+03 0.206E+01 -.384E+01 -.547E+01 -.197E-03 0.199E-03 0.264E-03
0.233E+02 0.101E+02 0.813E+02 -.234E+02 -.124E+02 -.861E+02 0.292E+00 0.231E+01 0.505E+01 -.518E-04 0.428E-04 -.124E-03
0.813E+02 -.195E+01 -.362E+01 -.857E+02 0.107E+00 0.672E+01 0.445E+01 0.185E+01 -.307E+01 -.159E-03 0.673E-04 -.120E-04
0.207E+02 -.796E+02 0.277E+02 -.209E+02 0.855E+02 -.283E+02 0.195E+00 -.571E+01 0.689E+00 -.574E-04 0.697E-04 -.491E-04
-.495E+02 0.491E+02 -.490E+02 0.515E+02 -.538E+02 0.521E+02 -.196E+01 0.448E+01 -.302E+01 0.932E-04 -.571E-05 0.533E-04
-.751E+02 -.239E+02 0.261E+02 0.795E+02 0.259E+02 -.298E+02 -.420E+01 -.185E+01 0.355E+01 0.126E-03 0.399E-04 0.147E-04
-.175E+02 -.517E+02 -.586E+02 0.162E+02 0.561E+02 0.624E+02 0.149E+01 -.416E+01 -.362E+01 0.652E-04 0.519E-04 0.613E-04
0.370E+02 0.719E+02 0.375E+02 -.405E+02 -.756E+02 -.394E+02 0.350E+01 0.381E+01 0.201E+01 -.192E-04 -.102E-03 -.524E-04
-.449E+02 0.142E+02 0.724E+02 0.479E+02 -.123E+02 -.765E+02 -.313E+01 -.177E+01 0.412E+01 0.101E-03 -.485E-04 -.106E-03
-.444E+02 0.692E+02 -.246E+02 0.478E+02 -.716E+02 0.282E+02 -.346E+01 0.236E+01 -.367E+01 0.109E-03 -.115E-03 0.289E-04
-.379E+02 -.324E+02 -.620E+02 0.427E+02 0.338E+02 0.650E+02 -.473E+01 -.131E+01 -.278E+01 0.235E-04 0.561E-04 0.746E-04
0.448E+02 -.701E+02 -.774E+01 -.476E+02 0.752E+02 0.597E+01 0.260E+01 -.481E+01 0.172E+01 -.768E-04 0.785E-04 0.322E-04
0.539E+02 0.197E+02 -.638E+02 -.575E+02 -.226E+02 0.674E+02 0.352E+01 0.282E+01 -.356E+01 -.832E-04 0.102E-04 0.637E-04
0.347E+02 -.499E+02 -.166E+01 -.385E+02 0.545E+02 0.168E+01 0.429E+01 -.486E+01 -.105E+00 0.380E-03 -.411E-03 -.280E-04
-.561E+02 -.218E+02 0.265E+02 0.611E+02 0.239E+02 -.290E+02 -.548E+01 -.214E+01 0.273E+01 -.497E-03 -.171E-03 0.226E-03
-.218E+02 0.347E+02 -.181E+02 0.168E+02 -.641E+02 0.291E+02 0.499E+01 0.298E+02 -.111E+02 0.701E-04 0.451E-03 -.220E-03
-----------------------------------------------------------------------------------------------
-.283E+02 -.701E+02 -.252E+02 0.355E-13 -.426E-13 -.135E-12 0.283E+02 0.701E+02 0.252E+02 0.640E-03 0.175E-02 0.635E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.21405 7.66139 7.35982 -0.024864 -0.167652 0.518527
7.14308 8.60589 6.00468 -0.285208 1.523848 0.097323
8.72147 7.09248 7.78491 -0.245448 1.072955 0.200275
6.62535 6.35028 6.71670 -1.049308 -3.237507 -1.077591
6.00855 7.81927 8.50495 0.758697 0.686727 -0.089920
5.85323 8.94497 5.36769 0.908507 -0.340699 0.325913
9.86621 7.50156 8.55334 -0.770573 0.177470 -0.217890
7.37541 5.31918 6.10730 -0.074250 -0.291171 -0.147390
5.71465 8.66288 9.61976 0.540035 -0.140605 -0.388351
5.80300 8.48210 4.36354 0.183779 -0.055485 0.272618
5.00252 8.59314 5.96758 0.007968 0.010041 0.029989
5.81314 10.03057 5.24212 -0.025072 0.187111 0.077402
10.23281 6.64363 9.12741 -0.025943 -0.137920 0.020114
10.65442 7.85361 7.88439 0.187895 0.109403 -0.136073
9.57646 8.29960 9.24300 0.192828 0.181342 0.229586
6.67695 4.56162 5.70700 0.086147 0.111816 0.084120
8.00309 5.68727 5.27180 -0.099544 0.082675 0.027272
8.05543 4.84368 6.83553 -0.074321 -0.041604 -0.028482
6.63836 8.91865 10.15481 0.007312 0.116904 0.225577
5.22303 9.58114 9.28845 -0.132089 0.265934 -0.051598
5.04394 8.12244 10.29659 -0.059099 -0.114497 0.029269
14.92833 10.18766 8.00972 0.476816 -0.303724 -0.083413
16.46970 9.75874 7.56238 -0.536951 -0.038706 0.213265
15.59756 9.37512 8.01036 0.052688 0.343343 -0.130544
-----------------------------------------------------------------------------------
total drift: 0.009003 -0.001969 0.010215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.5479104186 eV
energy without entropy= -127.4921509547 energy(sigma->0) = -127.52932393
d Force = 0.8387759E+00[-0.757E-02, 0.169E+01] d Energy = 0.7759052E+00 0.629E-01
d Force = 0.1702472E+02[ 0.180E+02, 0.160E+02] d Ewald = 0.1696017E+02 0.646E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.1990531E+00 (-0.2363532E+02)
number of electron 63.0000023 magnetization
augmentation part 3.3131315 magnetization
free energy = -0.127348853959E+03 energy without entropy= -0.127316508437E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7034390E+00 (-0.8244654E+00)
number of electron 63.0000027 magnetization
augmentation part 3.3162692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.3638
0.3638
free energy = -0.128052292975E+03 energy without entropy= -0.127984604825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.5089542E-01 (-0.6815911E+00)
number of electron 63.0000023 magnetization
augmentation part 3.3692800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4955
0.7524 0.2386
free energy = -0.128001397550E+03 energy without entropy= -0.127944978592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.5094297E-01 (-0.1306294E-01)
number of electron 63.0000023 magnetization
augmentation part 3.3491119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9404
0.2600 0.9996 1.5617
free energy = -0.127950454577E+03 energy without entropy= -0.127894041128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.4619543E-01 (-0.3015860E-01)
number of electron 63.0000023 magnetization
augmentation part 3.3264456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
0.2582 1.4585 0.9063 0.9063
free energy = -0.127904259147E+03 energy without entropy= -0.127864770056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.8411832E-02 (-0.3272728E-02)
number of electron 63.0000023 magnetization
augmentation part 3.3329780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0385
2.0225 0.2589 0.8339 1.0387 1.0387
free energy = -0.127895847315E+03 energy without entropy= -0.127864016977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.1096784E-01 (-0.8571099E-03)
number of electron 63.0000024 magnetization
augmentation part 3.3204681 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0372
1.8978 0.2592 1.0338 1.0338 1.1331 0.8655
free energy = -0.127884879476E+03 energy without entropy= -0.127822366162E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.7878742E-02 (-0.1022216E-02)
number of electron 63.0000023 magnetization
augmentation part 3.3367830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
1.9006 1.9006 1.0109 1.0109 0.2592 0.9180 0.5921
free energy = -0.127892758218E+03 energy without entropy= -0.127861377254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) : 0.8776913E-02 (-0.1663263E-03)
number of electron 63.0000023 magnetization
augmentation part 3.3310800 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0684
2.3467 1.1968 1.1968 0.2592 1.1028 1.1028 0.7358 0.6064
free energy = -0.127883981305E+03 energy without entropy= -0.127834106181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.2261243E-02 (-0.9831954E-04)
number of electron 63.0000023 magnetization
augmentation part 3.3277321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1079
2.4652 1.3448 1.3448 1.0941 1.0941 0.2592 0.8187 0.8187 0.7311
free energy = -0.127886242547E+03 energy without entropy= -0.127832310412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.6572480E-03 (-0.2413659E-04)
number of electron 63.0000023 magnetization
augmentation part 3.3298574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1740
2.6451 1.8863 1.1584 1.1584 1.3197 0.2592 0.9167 0.9167 0.7396 0.7396
free energy = -0.127886899795E+03 energy without entropy= -0.127837680814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1009009E-03 (-0.2010114E-04)
number of electron 63.0000023 magnetization
augmentation part 3.3281302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.7079 2.0903 1.3088 1.3088 1.1107 1.1107 0.2592 1.0329 0.7568 0.6783
0.6783
free energy = -0.127887000696E+03 energy without entropy= -0.127832961195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.4508699E-03 (-0.9226455E-05)
number of electron 63.0000023 magnetization
augmentation part 3.3298759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
3.2133 2.4879 1.1035 1.1035 1.3948 1.3948 0.2592 1.0571 1.0571 0.8009
0.6898 0.6898
free energy = -0.127887451566E+03 energy without entropy= -0.127836896829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1604279E-03 (-0.2472220E-05)
number of electron 63.0000023 magnetization
augmentation part 3.3293246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
4.0745 2.5929 1.8014 1.1034 1.1034 0.2592 1.2721 1.1527 1.1527 0.6821
0.6821 0.8442 0.8442
free energy = -0.127887611994E+03 energy without entropy= -0.127835846998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2527386E-03 (-0.2531043E-05)
number of electron 63.0000023 magnetization
augmentation part 3.3289260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
5.0687 2.6541 1.9970 1.7259 0.2592 1.1036 1.1036 1.1236 1.1236 0.6835
0.6835 0.9651 0.9099 0.7948
free energy = -0.127887864733E+03 energy without entropy= -0.127835393259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1404661E-03 (-0.7163484E-06)
number of electron 63.0000023 magnetization
augmentation part 3.3289831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
5.5933 2.9008 2.4149 1.5080 1.5080 1.0967 1.0967 0.2592 1.0994 1.0994
0.9196 0.9196 0.8006 0.6841 0.6841
free energy = -0.127888005199E+03 energy without entropy= -0.127835568130E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6175890E-04 (-0.3227972E-06)
number of electron 63.0000023 magnetization
augmentation part 3.3290199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6145
6.6736 3.2596 2.5187 1.7950 1.7950 0.2592 1.0998 1.0998 1.1396 1.1396
0.6837 0.6837 0.9589 0.9589 0.9690 0.7972
free energy = -0.127888066958E+03 energy without entropy= -0.127835710643E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.3802264E-04 (-0.3650121E-06)
number of electron 63.0000023 magnetization
augmentation part 3.3289991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6296
6.9907 3.5951 2.5860 1.9299 0.2592 1.0961 1.0961 1.3447 1.3008 1.3008
1.1142 1.1142 0.6840 0.6840 0.9075 0.9075 0.7926
free energy = -0.127888104980E+03 energy without entropy= -0.127835737226E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1146985E-04 (-0.5913060E-07)
number of electron 63.0000023 magnetization
augmentation part 3.3289992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6639
7.4454 3.7864 2.5972 1.9778 1.6545 1.6545 0.2592 1.0989 1.0989 1.1390
1.1390 1.1076 1.1076 0.6838 0.6838 0.7957 0.8607 0.8607
free energy = -0.127888116450E+03 energy without entropy= -0.127835699762E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 64
total energy-change (2. order) :-0.8370200E-05 (-0.5855850E-07)
number of electron 63.0000023 magnetization
augmentation part 3.3289992 magnetization
free energy = -0.127888124820E+03 energy without entropy= -0.127835844372E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -94.3792 2 -80.2561 3 -80.5725 4 -80.2244 5 -80.4913
6 -59.5012 7 -59.7786 8 -59.1000 9 -59.7694 10 -41.6909
11 -41.6770 12 -41.5877 13 -41.7961 14 -41.7845 15 -42.0917
16 -41.3956 17 -41.3438 18 -41.2669 19 -42.0739 20 -41.8499
21 -41.7795 22 -43.1798 23 -43.1746 24 -73.3899
E-fermi : -5.7695 XC(G=0): -0.7369 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.9849 2.00000
2 -25.1439 2.00000
3 -25.0133 2.00000
4 -24.6718 2.00000
5 -20.2463 2.00000
6 -17.4865 2.00000
7 -16.9143 2.00000
8 -16.4814 2.00000
9 -16.1958 2.00000
10 -13.3131 2.00000
11 -12.2619 2.00000
12 -11.9001 2.00000
13 -11.7578 2.00000
14 -10.9811 2.00000
15 -10.9384 2.00000
16 -10.8955 2.00000
17 -10.7495 2.00000
18 -10.7238 2.00000
19 -10.5621 2.00000
20 -10.3927 2.00000
21 -10.2742 2.00000
22 -10.1889 2.00000
23 -7.7791 2.00000
24 -7.5468 2.00000
25 -7.2032 2.00000
26 -7.0805 2.00000
27 -6.9611 2.00000
28 -6.7681 2.00000
29 -6.5931 2.00000
30 -6.4633 2.00001
31 -5.9195 1.95210
32 -5.7752 1.04789
33 -0.7547 -0.00000
34 -0.4508 -0.00000
35 -0.2039 0.00000
36 -0.0276 0.00000
37 0.0135 0.00000
38 0.2524 0.00000
39 0.3833 0.00000
40 0.4833 0.00000
41 0.5207 0.00000
42 0.6094 0.00000
43 0.6995 0.00000
44 0.7357 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.685 27.473 0.006 0.005 0.004 0.011 0.009 0.007
27.473 38.346 0.008 0.007 0.005 0.015 0.013 0.010
0.006 0.008 4.353 0.001 0.000 8.122 0.002 0.001
0.005 0.007 0.001 4.351 -0.000 0.002 8.119 -0.001
0.004 0.005 0.000 -0.000 4.355 0.001 -0.001 8.126
0.011 0.015 8.122 0.002 0.001 15.163 0.003 0.001
0.009 0.013 0.002 8.119 -0.001 0.003 15.158 -0.002
0.007 0.010 0.001 -0.001 8.126 0.001 -0.002 15.170
total augmentation occupancy for first ion, spin component: 1
12.267 -6.484 -1.080 -0.083 -0.381 0.437 0.045 0.155
-6.484 3.605 0.655 0.006 0.216 -0.256 -0.019 -0.088
-1.080 0.655 5.433 -0.000 -0.083 -1.736 0.008 0.032
-0.083 0.006 -0.000 5.550 -0.090 0.007 -1.785 0.050
-0.381 0.216 -0.083 -0.090 5.874 0.031 0.050 -1.975
0.437 -0.256 -1.736 0.007 0.031 0.583 -0.003 -0.012
0.045 -0.019 0.008 -1.785 0.050 -0.003 0.599 -0.021
0.155 -0.088 0.032 0.050 -1.975 -0.012 -0.021 0.681
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1144.04890 1204.80489 1499.90187 -382.78501 346.24308 239.54821
Hartree 1870.39388 2078.60760 2319.10861 -264.90501 236.48332 195.88244
E(xc) -257.83548 -258.59289 -258.67591 -0.35671 0.20534 -0.05284
Local -3676.86725 -3979.17383 -4504.72953 633.10896 -564.71676 -432.01890
n-local -133.98989 -137.47455 -131.79418 -2.03855 3.95511 3.11059
augment 22.78205 24.60044 23.49249 0.89176 -1.24467 -0.61680
Kinetic 1021.11713 1064.33403 1043.51585 15.72693 -15.92460 -6.57859
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0067000 0.4496503 -5.8368359 -0.3576253 5.0008263 -0.7258939
in kB -2.4946613 0.1600932 -2.0781436 -0.1273287 1.7804912 -0.2584468
external PRESSURE = -1.4709039 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.196E+02 -.492E+02 -.249E+02 0.179E+02 0.459E+02 0.227E+02 0.172E+01 0.357E+01 0.239E+01 0.143E-02 0.187E-02 0.220E-02
-.138E+03 -.202E+03 0.154E+03 0.170E+03 0.216E+03 -.163E+03 -.321E+02 -.142E+02 0.893E+01 0.526E-03 0.185E-02 -.744E-03
-.170E+03 0.723E+02 -.268E+02 0.168E+03 -.939E+02 0.142E+02 0.153E+01 0.218E+02 0.123E+02 0.362E-02 0.630E-03 0.198E-02
0.224E+03 0.171E+03 0.388E+02 -.263E+03 -.169E+03 -.319E+02 0.380E+02 0.815E+00 -.545E+01 -.868E-03 0.346E-03 0.345E-03
0.168E+03 0.253E+02 -.119E+03 -.183E+03 -.463E+02 0.110E+03 0.152E+02 0.207E+02 0.813E+01 -.124E-02 0.176E-02 0.273E-02
0.153E+03 -.101E+03 0.153E+03 -.158E+03 0.103E+03 -.156E+03 0.535E+01 -.982E+00 0.320E+01 -.215E-02 0.130E-02 -.125E-02
-.208E+03 -.254E+02 -.111E+03 0.215E+03 0.271E+02 0.114E+03 -.621E+01 -.175E+01 -.382E+01 0.136E-02 0.259E-03 0.513E-03
-.779E+02 0.225E+03 0.130E+03 0.831E+02 -.232E+03 -.134E+03 -.391E+01 0.449E+01 0.258E+01 0.232E-02 -.339E-02 -.194E-02
0.974E+02 -.109E+03 -.190E+03 -.995E+02 0.113E+03 0.196E+03 0.182E+01 -.408E+01 -.583E+01 -.421E-03 0.580E-03 0.112E-02
0.239E+02 0.103E+02 0.809E+02 -.240E+02 -.127E+02 -.857E+02 0.489E+00 0.223E+01 0.502E+01 -.257E-03 0.171E-03 -.332E-03
0.811E+02 -.196E+01 -.223E+01 -.850E+02 0.425E+00 0.488E+01 0.437E+01 0.163E+01 -.275E+01 -.472E-03 0.249E-03 -.914E-04
0.226E+02 -.783E+02 0.283E+02 -.230E+02 0.833E+02 -.290E+02 0.372E+00 -.538E+01 0.675E+00 -.236E-03 0.246E-03 -.147E-03
-.493E+02 0.488E+02 -.475E+02 0.508E+02 -.526E+02 0.499E+02 -.194E+01 0.417E+01 -.280E+01 0.247E-03 0.111E-03 0.590E-04
-.750E+02 -.223E+02 0.253E+02 0.788E+02 0.240E+02 -.285E+02 -.406E+01 -.168E+01 0.329E+01 0.311E-03 0.570E-04 0.120E-03
-.192E+02 -.513E+02 -.595E+02 0.180E+02 0.558E+02 0.636E+02 0.135E+01 -.420E+01 -.374E+01 0.289E-03 0.814E-05 0.682E-04
0.373E+02 0.745E+02 0.394E+02 -.410E+02 -.791E+02 -.419E+02 0.380E+01 0.389E+01 0.203E+01 -.197E-03 -.759E-03 -.439E-03
-.460E+02 0.124E+02 0.725E+02 0.491E+02 -.105E+02 -.767E+02 -.312E+01 -.179E+01 0.410E+01 0.611E-03 -.136E-03 -.601E-03
-.465E+02 0.685E+02 -.256E+02 0.501E+02 -.711E+02 0.293E+02 -.343E+01 0.234E+01 -.371E+01 0.668E-03 -.527E-03 0.250E-03
-.372E+02 -.324E+02 -.636E+02 0.421E+02 0.340E+02 0.668E+02 -.476E+01 -.135E+01 -.296E+01 -.159E-04 0.755E-04 0.165E-03
0.458E+02 -.689E+02 -.844E+01 -.482E+02 0.734E+02 0.692E+01 0.259E+01 -.458E+01 0.159E+01 -.116E-03 0.700E-04 0.169E-03
0.537E+02 0.195E+02 -.623E+02 -.566E+02 -.220E+02 0.652E+02 0.334E+01 0.259E+01 -.334E+01 -.106E-03 0.758E-04 0.141E-03
0.350E+02 -.513E+02 -.131E+01 -.395E+02 0.566E+02 0.135E+01 0.444E+01 -.521E+01 -.551E-01 0.139E-02 -.155E-02 -.141E-04
-.569E+02 -.230E+02 0.271E+02 0.627E+02 0.254E+02 -.301E+02 -.573E+01 -.237E+01 0.290E+01 -.168E-02 -.699E-03 0.864E-03
-.213E+02 0.375E+02 -.191E+02 0.161E+02 -.679E+02 0.305E+02 0.511E+01 0.303E+02 -.113E+02 0.392E-03 0.796E-03 -.271E-03
-----------------------------------------------------------------------------------------------
-.242E+02 -.510E+02 -.113E+02 -.711E-13 0.185E-12 -.320E-13 0.242E+02 0.510E+02 0.113E+02 0.541E-02 0.340E-02 0.488E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.17646 7.58501 7.31871 -0.019854 0.322748 0.227766
7.15398 8.68523 6.04172 -0.150867 -0.358784 0.742588
8.69747 7.16678 7.79807 -0.693948 0.172394 -0.419702
6.57926 6.20949 6.68175 -1.775058 2.207741 1.444768
6.06365 7.86457 8.49994 0.308714 -0.194548 -0.583350
5.88996 8.93590 5.38301 -0.289600 0.624083 0.181738
9.84304 7.51445 8.54978 0.247758 -0.006784 -0.060219
7.37406 5.30772 6.10151 1.312095 -2.334014 -1.254338
5.73505 8.66520 9.61000 -0.283295 0.144542 0.032473
5.81196 8.47790 4.37762 0.398082 -0.136816 0.239741
5.00248 8.59332 5.96763 0.448037 0.094773 -0.094807
5.81028 10.03814 5.24622 -0.031418 -0.361911 0.063362
10.23073 6.63817 9.12761 -0.392549 0.283628 -0.351380
10.66105 7.85825 7.87935 -0.291656 -0.036599 0.160975
9.58685 8.30650 9.25306 0.167078 0.308480 0.316617
6.68111 4.56616 5.71098 0.187083 -0.782939 -0.455291
7.99860 5.69099 5.27181 -0.006503 0.094329 -0.074075
8.05159 4.83983 6.83357 0.168062 -0.242444 -0.051246
6.63764 8.92303 10.16575 0.197993 0.221634 0.309507
5.21800 9.59140 9.28597 0.147795 -0.108210 0.074914
5.04248 8.11726 10.29737 0.357247 0.087680 -0.451058
14.94860 10.18303 8.00366 -0.034284 0.092574 -0.014404
16.44945 9.76423 7.56824 0.064465 0.055369 -0.041889
15.59700 9.37431 8.01054 -0.035375 -0.146926 0.057311
-----------------------------------------------------------------------------------
total drift: -0.007264 -0.005775 -0.002953
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.8881248205 eV
energy without entropy= -127.8358443716 energy(sigma->0) = -127.87069800
d Force = 0.3389500E+00[-0.270E+00, 0.948E+00] d Energy = 0.3402144E+00-0.126E-02
d Force = 0.4626348E+01[ 0.708E+01, 0.218E+01] d Ewald = 0.4601951E+01 0.244E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.340214 1 .order -0.338950 -0.947541 0.269641
(g-gl).g = 0.102E+01 g.g = 0.103E+01 gl.gl = 0.284E+01
g(Force) = 0.103E+01 g(Stress)= 0.000E+00 ortho = 0.169E-01
gamma = 0.35867
trial = 0.91061
opt step = 0.70888 (harmonic = 0.70888) maximal distance =0.06176565
next E = -127.916727 (d E = -0.36882)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.1047373E-01 (-0.1186293E+01)
number of electron 63.0000044 magnetization
augmentation part 3.3247256 magnetization
free energy = -0.127898590177E+03 energy without entropy= -0.127849157988E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.3876383E-01 (-0.2822483E-01)
number of electron 63.0000042 magnetization
augmentation part 3.2992308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.1756
0.1756
free energy = -0.127937354005E+03 energy without entropy= -0.127856553255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.2338153E-01 (-0.2197955E-02)
number of electron 63.0000044 magnetization
augmentation part 3.3304423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4819
0.8634 0.1004
free energy = -0.127913972475E+03 energy without entropy= -0.127883027787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 92
total energy-change (2. order) :-0.3832165E-02 (-0.6075206E-03)
number of electron 63.0000044 magnetization
augmentation part 3.3271610 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9352
0.1031 1.1447 1.5578
free energy = -0.127917804639E+03 energy without entropy= -0.127876080883E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.1523259E-02 (-0.8554291E-03)
number of electron 63.0000043 magnetization
augmentation part 3.3102232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9612
1.9733 0.1035 1.0857 0.6822
free energy = -0.127919327898E+03 energy without entropy= -0.127850063725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.5153403E-02 (-0.2058896E-03)
number of electron 63.0000043 magnetization
augmentation part 3.3186453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0026
2.0944 0.1034 0.9928 0.9928 0.8294
free energy = -0.127914174495E+03 energy without entropy= -0.127858543001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.2884355E-02 (-0.4101869E-04)
number of electron 63.0000044 magnetization
augmentation part 3.3194367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
2.3141 0.1034 1.2914 1.2914 0.7398 0.7398
free energy = -0.127917058850E+03 energy without entropy= -0.127861407375E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3676197E-03 (-0.1411605E-04)
number of electron 63.0000044 magnetization
augmentation part 3.3220518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.3551 0.1034 1.2771 1.2771 0.7772 0.9689 0.9689
free energy = -0.127917426470E+03 energy without entropy= -0.127866522019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.2542150E-03 (-0.5434098E-05)
number of electron 63.0000044 magnetization
augmentation part 3.3208575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1594
2.5811 0.1034 1.7286 1.0691 1.0691 1.1813 0.7713 0.7713
free energy = -0.127917680685E+03 energy without entropy= -0.127864839135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.7200552E-04 (-0.1474728E-05)
number of electron 63.0000044 magnetization
augmentation part 3.3206575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
2.6804 1.8031 0.1034 1.0895 1.0895 1.0783 0.7939 0.7939 0.9629
free energy = -0.127917752690E+03 energy without entropy= -0.127864599513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2790318E-04 (-0.2724755E-06)
number of electron 63.0000044 magnetization
augmentation part 3.3206907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.6969 2.3037 0.1034 1.3876 1.3876 1.0961 1.0961 0.8063 0.8063 0.8742
free energy = -0.127917780594E+03 energy without entropy= -0.127864707511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.4214040E-04 (-0.3921303E-06)
number of electron 63.0000044 magnetization
augmentation part 3.3207489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
3.0906 2.2383 0.1034 1.5912 1.5912 1.0792 1.0792 1.0280 0.8330 0.8330
0.7900
free energy = -0.127917822734E+03 energy without entropy= -0.127864845109E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2757164E-04 (-0.2053166E-06)
number of electron 63.0000044 magnetization
augmentation part 3.3207629 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4151
4.0627 2.4758 0.1034 1.7449 1.1493 1.1493 1.4744 1.1993 1.1993 0.8002
0.8002 0.8221
free energy = -0.127917850306E+03 energy without entropy= -0.127864920504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2146585E-04 (-0.2301396E-06)
number of electron 63.0000044 magnetization
augmentation part 3.3207039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
4.5994 2.5538 0.1034 1.1655 1.1655 1.3386 1.3386 1.3680 1.3680 1.1909
0.8161 0.8161 0.8326
free energy = -0.127917871772E+03 energy without entropy= -0.127864865887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.6275871E-05 (-0.9174513E-07)
number of electron 63.0000044 magnetization
augmentation part 3.3207039 magnetization
free energy = -0.127917878047E+03 energy without entropy= -0.127864856079E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -94.3215 2 -80.2457 3 -80.5704 4 -80.1257 5 -80.4827
6 -59.5131 7 -59.7685 8 -59.0968 9 -59.7568 10 -41.7113
11 -41.7225 12 -41.6556 13 -41.8500 14 -41.8347 15 -42.1088
16 -41.3757 17 -41.3424 18 -41.2714 19 -42.0770 20 -41.8906
21 -41.8301 22 -43.1088 23 -43.1024 24 -73.3499
E-fermi : -5.7263 XC(G=0): -0.7446 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.8844 2.00000
2 -25.0298 2.00000
3 -24.9819 2.00000
4 -24.6309 2.00000
5 -20.1689 2.00000
6 -17.4697 2.00000
7 -16.9225 2.00000
8 -16.5286 2.00000
9 -16.1998 2.00000
10 -13.2764 2.00000
11 -12.2323 2.00000
12 -11.8340 2.00000
13 -11.7244 2.00000
14 -10.9625 2.00000
15 -10.8961 2.00000
16 -10.8900 2.00000
17 -10.7554 2.00000
18 -10.7241 2.00000
19 -10.5192 2.00000
20 -10.3866 2.00000
21 -10.2306 2.00000
22 -10.1625 2.00000
23 -7.8151 2.00000
24 -7.5613 2.00000
25 -7.2103 2.00000
26 -7.0311 2.00000
27 -6.9904 2.00000
28 -6.8045 2.00000
29 -6.5982 2.00000
30 -6.4831 2.00000
31 -5.8746 1.94697
32 -5.7326 1.05303
33 -0.8255 -0.00000
34 -0.4551 -0.00000
35 -0.2353 0.00000
36 -0.0365 0.00000
37 -0.0024 0.00000
38 0.2511 0.00000
39 0.3631 0.00000
40 0.4610 0.00000
41 0.5148 0.00000
42 0.6102 0.00000
43 0.7035 0.00000
44 0.7232 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.682 27.468 0.008 0.006 0.005 0.015 0.012 0.009
27.468 38.339 0.011 0.009 0.007 0.021 0.016 0.013
0.008 0.011 4.354 0.001 0.001 8.123 0.002 0.001
0.006 0.009 0.001 4.352 -0.000 0.002 8.119 -0.001
0.005 0.007 0.001 -0.000 4.355 0.001 -0.001 8.126
0.015 0.021 8.123 0.002 0.001 15.165 0.003 0.002
0.012 0.016 0.002 8.119 -0.001 0.003 15.159 -0.001
0.009 0.013 0.001 -0.001 8.126 0.002 -0.001 15.171
total augmentation occupancy for first ion, spin component: 1
12.448 -6.592 -1.258 -0.318 -0.481 0.509 0.138 0.196
-6.592 3.669 0.761 0.150 0.277 -0.298 -0.073 -0.111
-1.258 0.761 5.531 -0.028 -0.066 -1.775 0.019 0.024
-0.318 0.150 -0.028 5.643 -0.069 0.019 -1.820 0.042
-0.481 0.277 -0.066 -0.069 5.905 0.023 0.042 -1.985
0.509 -0.298 -1.775 0.019 0.023 0.598 -0.008 -0.009
0.138 -0.073 0.019 -1.820 0.042 -0.008 0.613 -0.018
0.196 -0.111 0.024 0.042 -1.985 -0.009 -0.018 0.684
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1142.45979 1203.07787 1504.66239 -385.87638 341.41000 239.99554
Hartree 1873.44817 2074.37357 2322.89614 -268.97993 234.24696 195.80491
E(xc) -257.80913 -258.53489 -258.63050 -0.35415 0.20466 -0.05524
Local -3679.35395 -3972.61918 -4513.36922 640.69256 -558.04322 -432.39682
n-local -133.54885 -137.03960 -131.44254 -2.15102 4.01253 3.13379
augment 22.74105 24.52679 23.42790 0.91471 -1.25704 -0.61202
Kinetic 1021.25562 1063.53565 1043.22893 16.31689 -16.13726 -6.32855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.4633427 0.6641757 -5.8829270 0.5626696 4.4366217 -0.4583861
in kB -2.6572441 0.2364727 -2.0945538 0.2003325 1.5796121 -0.1632035
external PRESSURE = -1.5051084 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.238E+02 -.575E+02 -.313E+02 0.217E+02 0.534E+02 0.285E+02 0.208E+01 0.425E+01 0.306E+01 -.801E-03 -.698E-03 -.795E-03
-.137E+03 -.202E+03 0.158E+03 0.168E+03 0.215E+03 -.168E+03 -.316E+02 -.127E+02 0.102E+02 -.187E-03 -.104E-02 0.167E-03
-.172E+03 0.748E+02 -.276E+02 0.170E+03 -.976E+02 0.147E+02 0.149E+01 0.231E+02 0.126E+02 -.158E-02 -.641E-03 -.876E-03
0.220E+03 0.175E+03 0.425E+02 -.258E+03 -.174E+03 -.367E+02 0.370E+02 0.301E+00 -.497E+01 0.154E-03 0.883E-03 0.276E-03
0.171E+03 0.267E+02 -.120E+03 -.186E+03 -.485E+02 0.111E+03 0.159E+02 0.218E+02 0.834E+01 0.110E-03 -.979E-03 -.107E-02
0.152E+03 -.103E+03 0.152E+03 -.158E+03 0.104E+03 -.155E+03 0.552E+01 -.113E+01 0.317E+01 0.756E-03 -.421E-03 0.462E-03
-.207E+03 -.266E+02 -.110E+03 0.213E+03 0.283E+02 0.114E+03 -.621E+01 -.171E+01 -.376E+01 -.364E-03 -.844E-04 -.822E-04
-.722E+02 0.225E+03 0.128E+03 0.770E+02 -.232E+03 -.132E+03 -.383E+01 0.463E+01 0.258E+01 -.819E-03 0.141E-02 0.706E-03
0.961E+02 -.109E+03 -.189E+03 -.981E+02 0.113E+03 0.195E+03 0.187E+01 -.403E+01 -.576E+01 0.149E-03 -.274E-03 -.561E-03
0.238E+02 0.102E+02 0.810E+02 -.239E+02 -.126E+02 -.858E+02 0.445E+00 0.225E+01 0.503E+01 0.103E-03 -.376E-04 0.122E-03
0.812E+02 -.196E+01 -.253E+01 -.852E+02 0.360E+00 0.528E+01 0.439E+01 0.168E+01 -.282E+01 0.188E-03 -.718E-04 0.448E-04
0.222E+02 -.786E+02 0.282E+02 -.226E+02 0.838E+02 -.288E+02 0.336E+00 -.546E+01 0.679E+00 0.862E-04 -.228E-05 0.514E-04
-.493E+02 0.488E+02 -.478E+02 0.510E+02 -.529E+02 0.504E+02 -.194E+01 0.424E+01 -.285E+01 -.791E-04 -.480E-04 0.127E-04
-.751E+02 -.227E+02 0.255E+02 0.790E+02 0.244E+02 -.288E+02 -.409E+01 -.172E+01 0.334E+01 -.888E-04 0.105E-04 -.421E-04
-.188E+02 -.514E+02 -.593E+02 0.176E+02 0.559E+02 0.633E+02 0.138E+01 -.419E+01 -.372E+01 -.927E-04 0.580E-04 0.363E-04
0.373E+02 0.739E+02 0.389E+02 -.409E+02 -.783E+02 -.413E+02 0.373E+01 0.387E+01 0.203E+01 0.694E-04 0.257E-03 0.132E-03
-.458E+02 0.128E+02 0.725E+02 0.489E+02 -.109E+02 -.767E+02 -.312E+01 -.179E+01 0.411E+01 -.198E-03 0.909E-04 0.186E-03
-.461E+02 0.687E+02 -.254E+02 0.496E+02 -.712E+02 0.290E+02 -.344E+01 0.234E+01 -.370E+01 -.207E-03 0.186E-03 -.650E-04
-.374E+02 -.324E+02 -.632E+02 0.423E+02 0.339E+02 0.664E+02 -.475E+01 -.134E+01 -.292E+01 -.143E-05 0.130E-04 -.390E-04
0.456E+02 -.692E+02 -.828E+01 -.481E+02 0.738E+02 0.672E+01 0.259E+01 -.463E+01 0.162E+01 0.519E-04 0.175E-04 -.568E-04
0.537E+02 0.196E+02 -.626E+02 -.568E+02 -.222E+02 0.657E+02 0.338E+01 0.264E+01 -.339E+01 0.719E-04 0.141E-04 -.698E-04
0.349E+02 -.510E+02 -.139E+01 -.393E+02 0.561E+02 0.143E+01 0.440E+01 -.513E+01 -.668E-01 -.483E-03 0.466E-03 0.621E-05
-.568E+02 -.227E+02 0.270E+02 0.624E+02 0.251E+02 -.298E+02 -.568E+01 -.232E+01 0.286E+01 0.483E-03 0.204E-03 -.261E-03
-.214E+02 0.368E+02 -.189E+02 0.163E+02 -.670E+02 0.302E+02 0.509E+01 0.302E+02 -.113E+02 -.318E-03 -.291E-03 0.106E-03
-----------------------------------------------------------------------------------------------
-.250E+02 -.551E+02 -.144E+02 0.711E-14 0.142E-13 -.711E-14 0.250E+02 0.551E+02 0.144E+02 -.300E-02 -.978E-03 -.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.18479 7.60193 7.32782 -0.050400 0.167207 0.241197
7.15157 8.66765 6.03351 -0.180276 0.054157 0.612607
8.70279 7.15032 7.79515 -0.576710 0.361109 -0.277637
6.58947 6.24068 6.68949 -1.498492 0.996268 0.855718
6.05144 7.85454 8.50105 0.395695 -0.007325 -0.465339
5.88182 8.93791 5.37962 -0.017114 0.407153 0.226039
9.84817 7.51160 8.55057 0.020162 0.036329 -0.098995
7.37436 5.31026 6.10279 0.915207 -1.819551 -0.959531
5.73053 8.66469 9.61217 -0.098955 0.080425 -0.062779
5.80997 8.47883 4.37450 0.348921 -0.119100 0.246612
5.00249 8.59328 5.96761 0.351699 0.077985 -0.072299
5.81091 10.03646 5.24531 -0.031042 -0.243735 0.067464
10.23119 6.63938 9.12757 -0.314795 0.196077 -0.274963
10.65958 7.85722 7.88046 -0.188752 -0.006871 0.098944
9.58455 8.30497 9.25083 0.171845 0.282906 0.298674
6.68019 4.56515 5.71010 0.158362 -0.568042 -0.323135
7.99959 5.69017 5.27181 -0.025035 0.085984 -0.053432
8.05244 4.84068 6.83400 0.111456 -0.199119 -0.046891
6.63780 8.92206 10.16332 0.157021 0.199026 0.290475
5.21912 9.58913 9.28652 0.086614 -0.028288 0.048349
5.04280 8.11841 10.29719 0.270198 0.046281 -0.351601
14.94411 10.18405 8.00501 0.082700 -0.000643 -0.029481
16.45393 9.76302 7.56694 -0.074156 0.031604 0.017580
15.59712 9.37449 8.01050 -0.014150 -0.029836 0.012424
-----------------------------------------------------------------------------------
total drift: -0.002618 0.000319 -0.000454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -127.9178780474 eV
energy without entropy= -127.8648560793 energy(sigma->0) = -127.90020406
d Force = 0.2975687E-01[-0.220E-03, 0.597E-01] d Energy = 0.2975323E-01 0.364E-05
d Force =-0.1444686E+01[-0.132E+01,-0.157E+01] d Ewald =-0.1444411E+01-0.275E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) : 0.2933572E+00 (-0.1608290E+02)
number of electron 62.9999969 magnetization
augmentation part 3.2942222 magnetization
free energy = -0.127624514580E+03 energy without entropy= -0.127557754732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.4799641E+00 (-0.5428180E+00)
number of electron 62.9999970 magnetization
augmentation part 3.3355330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7323
0.7323
free energy = -0.128104478670E+03 energy without entropy= -0.128048059754E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 108
total energy-change (2. order) : 0.6723734E-01 (-0.2102805E-01)
number of electron 62.9999970 magnetization
augmentation part 3.3246650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1776
1.1776 1.1776
free energy = -0.128037241328E+03 energy without entropy= -0.127986498311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) :-0.8339747E-01 (-0.1463692E+00)
number of electron 62.9999977 magnetization
augmentation part 3.2354133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7810
1.1533 1.1533 0.0365
free energy = -0.128120638801E+03 energy without entropy= -0.128062850575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 100
total energy-change (2. order) : 0.1763247E+00 (-0.4820534E-01)
number of electron 62.9999973 magnetization
augmentation part 3.2800753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8849
1.7777 0.8459 0.8459 0.0701
free energy = -0.127944314083E+03 energy without entropy= -0.127866940772E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3497957E-01 (-0.2093164E-02)
number of electron 62.9999972 magnetization
augmentation part 3.2941439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9898
2.1558 0.9208 0.9023 0.9023 0.0679
free energy = -0.127979293653E+03 energy without entropy= -0.127907230711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8249629E-02 (-0.6121941E-03)
number of electron 62.9999971 magnetization
augmentation part 3.3053894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9963
2.2332 0.9303 0.9303 0.9080 0.9080 0.0679
free energy = -0.127987543282E+03 energy without entropy= -0.127929159049E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.1061614E-01 (-0.6864954E-04)
number of electron 62.9999971 magnetization
augmentation part 3.3056140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0776
2.2495 1.2843 1.0552 1.0552 0.9154 0.9154 0.0679
free energy = -0.127998159421E+03 energy without entropy= -0.127940799732E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1651919E-02 (-0.3582824E-04)
number of electron 62.9999971 magnetization
augmentation part 3.3076958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1720
2.3331 1.9652 1.1883 1.1883 0.8896 0.8896 0.8539 0.0679
free energy = -0.127999811340E+03 energy without entropy= -0.127946491064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 112
total energy-change (2. order) :-0.1268806E-02 (-0.1173761E-04)
number of electron 62.9999971 magnetization
augmentation part 3.3074826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.4034 2.4034 0.0679 1.2576 1.2576 0.8856 0.8856 0.8142 0.8142
free energy = -0.128001080146E+03 energy without entropy= -0.127947510817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 104
total energy-change (2. order) :-0.3961340E-03 (-0.5145712E-05)
number of electron 62.9999971 magnetization
augmentation part 3.3081853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
2.5967 2.4912 0.0679 1.3908 1.3908 0.9808 0.9808 0.8642 0.8642 0.8051
free energy = -0.128001476280E+03 energy without entropy= -0.127949056031E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 88
total energy-change (2. order) :-0.5277630E-03 (-0.4980160E-05)
number of electron 62.9999971 magnetization
augmentation part 3.3081748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3110
3.4036 2.4369 1.7447 0.0679 1.0957 1.0957 1.1566 0.8821 0.8821 0.8280
0.8280
free energy = -0.128002004043E+03 energy without entropy= -0.127949609526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 96
total energy-change (2. order) :-0.3010425E-03 (-0.3770122E-05)
number of electron 62.9999971 magnetization
augmentation part 3.3079512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
4.3463 2.5015 1.7487 0.0679 1.1069 1.1069 1.1094 1.1094 0.9088 0.9088
0.9061 0.9061
free energy = -0.128002305085E+03 energy without entropy= -0.127949675899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.1942194E-03 (-0.1976985E-05)
number of electron 62.9999971 magnetization
augmentation part 3.3082111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4775
5.1375 2.4563 2.3038 0.0679 1.3812 1.3812 1.0695 1.0695 0.8971 0.8971
0.8712 0.8380 0.8380
free energy = -0.128002499305E+03 energy without entropy= -0.127950343051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1104253E-03 (-0.7484787E-06)
number of electron 62.9999971 magnetization
augmentation part 3.3081905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
6.2048 2.6129 2.2055 1.6458 0.0679 1.0602 1.0602 1.1581 0.9778 0.9778
0.8886 0.8886 0.8895 0.8895
free energy = -0.128002609730E+03 energy without entropy= -0.127950439764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6045055E-04 (-0.3905528E-06)
number of electron 62.9999971 magnetization
augmentation part 3.3081914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5892
6.6233 2.6718 2.4672 1.7514 0.0679 1.2837 1.2837 1.1291 1.1291 1.1698
0.8821 0.8821 0.8230 0.8371 0.8371
free energy = -0.128002670181E+03 energy without entropy= -0.127950485159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.6109780E-04 (-0.5671988E-06)
number of electron 62.9999971 magnetization
augmentation part 3.3081519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6246
7.0996 3.2163 2.5769 0.0679 1.5258 1.5258 1.1222 1.1222 1.0965 1.0965
1.0033 1.0033 0.9285 0.9285 0.8404 0.8404
free energy = -0.128002731278E+03 energy without entropy= -0.127950396558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.2273059E-04 (-0.2050806E-06)
number of electron 62.9999971 magnetization
augmentation part 3.3080680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6476
7.4781 3.3816 2.6491 1.7399 1.3832 1.3832 0.0679 1.3229 1.3229 1.0691
1.0691 0.9007 0.9007 0.9610 0.8290 0.8290 0.7223
free energy = -0.128002754009E+03 energy without entropy= -0.127950270045E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 19) ---------------------------------------
eigenvalue-minimisations : 72
total energy-change (2. order) :-0.1362838E-04 (-0.2400884E-06)
number of electron 62.9999971 magnetization
augmentation part 3.3080412 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6447
7.7981 3.4939 2.6514 1.8358 0.0679 1.2006 1.2006 1.4278 1.4278 1.0482
1.0482 1.1594 0.9024 0.9024 0.9219 0.8315 0.8436 0.8436
free energy = -0.128002767637E+03 energy without entropy= -0.127950268980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 20) ---------------------------------------
eigenvalue-minimisations : 80
total energy-change (2. order) :-0.4287321E-05 (-0.6702225E-07)
number of electron 62.9999971 magnetization
augmentation part 3.3080412 magnetization
free energy = -0.128002771925E+03 energy without entropy= -0.127950283920E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -94.0457 2 -80.0795 3 -80.5093 4 -79.8335 5 -80.3638
6 -59.3370 7 -59.8245 8 -59.2209 9 -59.7523 10 -41.4969
11 -41.5802 12 -41.6296 13 -41.8756 14 -41.8555 15 -41.9479
16 -42.0236 17 -41.8637 18 -41.8202 19 -41.8956 20 -41.8553
21 -41.8176 22 -43.2539 23 -43.2452 24 -73.3790
E-fermi : -5.7745 XC(G=0): -0.7399 alpha+bet : -0.3142
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.5419 2.00000
2 -24.8781 2.00000
3 -24.5736 2.00000
4 -24.2276 2.00000
5 -20.3275 2.00000
6 -17.4668 2.00000
7 -16.9641 2.00000
8 -16.4535 2.00000
9 -16.3693 2.00000
10 -13.1881 2.00000
11 -12.2126 2.00000
12 -11.6568 2.00000
13 -11.4969 2.00000
14 -10.9328 2.00000
15 -10.8489 2.00000
16 -10.7241 2.00000
17 -10.6937 2.00000
18 -10.6302 2.00000
19 -10.4719 2.00000
20 -10.2382 2.00000
21 -10.1589 2.00000
22 -9.8763 2.00000
23 -7.7132 2.00000
24 -7.6001 2.00000
25 -7.4327 2.00000
26 -7.1190 2.00000
27 -6.9341 2.00000
28 -6.7454 2.00000
29 -6.5813 2.00000
30 -6.4297 2.00004
31 -5.9239 1.95054
32 -5.7803 1.04943
33 -0.6580 -0.00000
34 -0.4045 0.00000
35 -0.1292 0.00000
36 -0.0373 0.00000
37 0.0611 0.00000
38 0.2758 0.00000
39 0.3652 0.00000
40 0.4784 0.00000
41 0.5228 0.00000
42 0.5884 0.00000
43 0.7082 0.00000
44 0.7371 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.655 27.430 0.004 0.004 0.005 0.008 0.008 0.010
27.430 38.286 0.006 0.006 0.008 0.011 0.011 0.014
0.004 0.006 4.350 0.001 -0.000 8.116 0.002 -0.001
0.004 0.006 0.001 4.350 -0.001 0.002 8.115 -0.002
0.005 0.008 -0.000 -0.001 4.355 -0.001 -0.002 8.124
0.008 0.011 8.116 0.002 -0.001 15.151 0.003 -0.002
0.008 0.011 0.002 8.115 -0.002 0.003 15.151 -0.003
0.010 0.014 -0.001 -0.002 8.124 -0.002 -0.003 15.167
total augmentation occupancy for first ion, spin component: 1
13.133 -7.003 -0.764 0.553 -0.341 0.314 -0.206 0.144
-7.003 3.903 0.457 -0.381 0.181 -0.185 0.128 -0.080
-0.764 0.457 5.556 0.059 -0.102 -1.780 -0.013 0.045
0.553 -0.381 0.059 5.818 -0.177 -0.014 -1.887 0.086
-0.341 0.181 -0.102 -0.177 6.521 0.045 0.086 -2.225
0.314 -0.185 -1.780 -0.014 0.045 0.598 0.004 -0.018
-0.206 0.128 -0.013 -1.887 0.086 0.004 0.637 -0.035
0.144 -0.080 0.045 0.086 -2.225 -0.018 -0.035 0.776
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 3.34396 3.34396 3.34396
Ewald 1149.01077 1194.16721 1486.98200 -357.77985 326.96750 242.16362
Hartree 1867.00590 2081.15631 2307.11235 -256.02629 234.29818 192.44788
E(xc) -257.71808 -258.48528 -258.52274 -0.29769 0.13804 -0.00413
Local -3677.10031 -3973.59275 -4479.92073 602.29701 -547.34402 -429.52657
n-local -132.30812 -136.86067 -131.19277 -2.36395 4.60173 2.75433
augment 22.59679 24.61092 23.47039 0.84327 -1.19594 -0.63816
Kinetic 1018.61489 1063.81492 1042.84855 14.65763 -15.52237 -7.58998
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.5541870 -1.8453943 -5.8789791 1.3301246 1.9431077 -0.3930032
in kB -2.3335488 -0.6570331 -2.0931482 0.4735768 0.6918229 -0.1399246
external PRESSURE = -1.6945767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.199E+02 -.321E+02 -.928E+01 0.176E+02 0.296E+02 0.848E+01 0.225E+01 0.295E+01 0.294E+00 -.101E-02 -.505E-03 -.112E-02
-.139E+03 -.205E+03 0.151E+03 0.171E+03 0.221E+03 -.157E+03 -.322E+02 -.158E+02 0.622E+01 -.114E-02 -.139E-02 0.645E-03
-.176E+03 0.687E+02 -.263E+02 0.176E+03 -.873E+02 0.150E+02 0.119E+01 0.185E+02 0.113E+02 -.246E-02 -.228E-03 -.992E-03
0.218E+03 0.192E+03 0.484E+02 -.253E+03 -.199E+03 -.452E+02 0.362E+02 0.581E+01 -.369E+01 0.723E-03 0.140E-02 0.173E-03
0.168E+03 0.163E+02 -.129E+03 -.183E+03 -.346E+02 0.123E+03 0.138E+02 0.187E+02 0.752E+01 0.317E-03 -.715E-03 -.147E-02
0.151E+03 -.100E+03 0.157E+03 -.156E+03 0.101E+03 -.160E+03 0.518E+01 -.122E+01 0.305E+01 0.127E-02 -.802E-03 0.105E-02
-.206E+03 -.211E+02 -.108E+03 0.212E+03 0.230E+02 0.112E+03 -.648E+01 -.147E+01 -.373E+01 -.157E-02 -.247E-03 -.526E-03
-.685E+02 0.202E+03 0.117E+03 0.714E+02 -.206E+03 -.119E+03 -.405E+01 0.543E+01 0.302E+01 -.137E-02 0.212E-02 0.103E-02
0.987E+02 -.106E+03 -.189E+03 -.101E+03 0.110E+03 0.195E+03 0.225E+01 -.402E+01 -.583E+01 0.230E-03 -.398E-03 -.974E-03
0.231E+02 0.111E+02 0.807E+02 -.231E+02 -.134E+02 -.851E+02 0.463E+00 0.227E+01 0.485E+01 0.168E-03 -.525E-04 0.378E-03
0.818E+02 -.139E+01 -.121E+01 -.860E+02 -.295E+00 0.400E+01 0.446E+01 0.174E+01 -.272E+01 0.433E-03 -.102E-03 0.721E-04
0.236E+02 -.790E+02 0.296E+02 -.242E+02 0.848E+02 -.304E+02 0.488E+00 -.563E+01 0.774E+00 0.169E-03 -.320E-03 0.192E-03
-.490E+02 0.493E+02 -.470E+02 0.505E+02 -.534E+02 0.495E+02 -.196E+01 0.424E+01 -.284E+01 -.289E-03 -.316E-04 -.823E-04
-.753E+02 -.217E+02 0.253E+02 0.791E+02 0.234E+02 -.285E+02 -.415E+01 -.169E+01 0.329E+01 -.378E-03 -.836E-04 -.614E-04
-.204E+02 -.500E+02 -.593E+02 0.194E+02 0.540E+02 0.629E+02 0.118E+01 -.401E+01 -.365E+01 -.316E-03 -.767E-04 -.117E-03
0.390E+02 0.727E+02 0.388E+02 -.439E+02 -.781E+02 -.417E+02 0.453E+01 0.398E+01 0.208E+01 0.217E-04 0.451E-03 0.214E-03
-.448E+02 0.773E+01 0.712E+02 0.481E+02 -.515E+01 -.757E+02 -.314E+01 -.250E+01 0.422E+01 -.351E-03 0.176E-03 0.294E-03
-.462E+02 0.650E+02 -.282E+02 0.501E+02 -.676E+02 0.328E+02 -.355E+01 0.212E+01 -.434E+01 -.367E-03 0.353E-03 -.778E-04
-.359E+02 -.320E+02 -.639E+02 0.403E+02 0.334E+02 0.668E+02 -.452E+01 -.130E+01 -.291E+01 -.113E-03 -.111E-03 -.250E-03
0.462E+02 -.687E+02 -.895E+01 -.487E+02 0.733E+02 0.738E+01 0.262E+01 -.463E+01 0.156E+01 0.164E-03 -.196E-03 -.149E-03
0.538E+02 0.202E+02 -.623E+02 -.570E+02 -.229E+02 0.653E+02 0.339E+01 0.267E+01 -.340E+01 0.173E-03 -.681E-05 -.242E-03
0.350E+02 -.521E+02 -.106E+01 -.398E+02 0.577E+02 0.111E+01 0.448E+01 -.538E+01 -.194E-01 -.101E-02 0.122E-02 0.916E-05
-.572E+02 -.236E+02 0.274E+02 0.634E+02 0.262E+02 -.306E+02 -.583E+01 -.249E+01 0.297E+01 0.131E-02 0.579E-03 -.650E-03
-.209E+02 0.391E+02 -.197E+02 0.157E+02 -.700E+02 0.312E+02 0.517E+01 0.305E+02 -.114E+02 -.106E-03 -.584E-03 0.289E-03
-----------------------------------------------------------------------------------------------
-.219E+02 -.487E+02 -.658E+01 0.000E+00 0.000E+00 -.110E-12 0.219E+02 0.487E+02 0.658E+01 -.549E-02 0.442E-03 -.237E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
7.16055 7.56400 7.31375 -0.063766 0.430388 -0.506639
7.15042 8.71662 6.08103 -0.090506 -0.519330 0.483874
8.66445 7.20921 7.79124 0.608060 -0.139198 0.010992
6.49944 6.19966 6.70485 0.898907 -0.680130 -0.526700
6.10048 7.88089 8.47856 -0.751850 0.385318 0.871273
5.90272 8.94966 5.39812 -0.253834 0.001490 -0.068993
9.83538 7.52071 8.54432 -0.286329 0.366782 0.100187
7.41199 5.22712 6.05910 -1.091695 1.653554 0.995266
5.73838 8.66943 9.60379 0.409068 0.052869 -0.126387
5.82989 8.47135 4.39314 0.458428 -0.013329 0.381821
5.01723 8.59666 5.96461 0.236695 0.060047 0.060538
5.80792 10.03068 5.25056 -0.035333 0.188196 -0.014639
10.21675 6.64440 9.11614 -0.430800 0.110212 -0.323725
10.65555 7.85966 7.88165 -0.269464 -0.005758 0.017827
9.59787 8.32091 9.26928 0.207270 -0.049373 -0.046206
6.68928 4.54398 5.69887 -0.314899 -1.382918 -0.776470
7.99590 5.69596 5.26957 0.170084 0.083081 -0.346363
8.05487 4.83005 6.83088 0.423857 -0.483520 0.212514
6.64397 8.93299 10.18195 -0.167595 0.103212 0.007709
5.21979 9.59398 9.28708 0.134101 -0.081932 -0.006953
5.05329 8.11731 10.28289 0.215201 -0.081018 -0.398769
14.95951 10.18130 8.00020 -0.295199 0.286905 0.023841
16.43890 9.76758 7.57112 0.356918 0.087706 -0.161871
15.59620 9.37276 8.01113 -0.067320 -0.373254 0.137871
-----------------------------------------------------------------------------------
total drift: -0.003351 -0.007906 0.003606
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -128.0027719248 eV
energy without entropy= -127.9502839198 energy(sigma->0) = -127.98527592
d Force = 0.1134449E+00[-0.296E+00, 0.523E+00] d Energy = 0.8489388E-01 0.286E-01
d Force = 0.2010947E+02[ 0.201E+02, 0.201E+02] d Ewald = 0.2004002E+02 0.694E-01
--------------------------------------------------------------------------------------------------------