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 2024.08.05 22:44:24
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Mosby-Si-OH + DMA-H (pair with 87)
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 0.77 0.75 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 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 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
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 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 = 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
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
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 C 08Apr2002 :
energy of atom 2 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 3 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Mosby-Si-OH + DMA-H (pair with 87)
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 0.348 0.564 0.511- 16 1.85 4 1.88 3 1.90 13 1.90
2 0.481 0.578 0.508- 17 1.80 15 1.86 3 1.89 4 1.89
3 0.418 0.544 0.594- 18 1.09 19 1.09 2 1.89 1 1.90
4 0.412 0.590 0.423- 21 1.09 20 1.09 1 1.88 2 1.89
5 0.555 0.687 0.627- 22 1.09 23 1.09 15 1.54 6 1.55
6 0.575 0.592 0.659- 26 1.09 25 1.09 24 1.10 5 1.55
7 0.267 0.666 0.621- 27 1.09 28 1.09 16 1.49 8 1.54
8 0.190 0.674 0.609- 29 1.09 30 1.09 31 1.09 7 1.54
9 0.555 0.352 0.333- 32 1.09 33 1.09 34 1.09 14 1.51
10 0.565 0.314 0.491- 37 1.09 36 1.09 35 1.09 14 1.52
11 0.298 0.397 0.563- 38 1.09 39 1.09 40 1.09 13 1.53
12 0.321 0.415 0.403- 42 1.09 41 1.09 43 1.09 13 1.53
13 0.293 0.463 0.486- 12 1.53 11 1.53 1 1.90
14 0.550 0.390 0.427- 44 1.08 9 1.51 10 1.52 17 1.72
15 0.524 0.685 0.534- 5 1.54 2 1.86
16 0.299 0.667 0.532- 7 1.49 1 1.85
17 0.539 0.492 0.476- 45 1.06 14 1.72 2 1.80
18 0.416 0.589 0.651- 3 1.09
19 0.422 0.474 0.613- 3 1.09
20 0.408 0.658 0.397- 4 1.09
21 0.414 0.540 0.371- 4 1.09
22 0.519 0.715 0.674- 5 1.09
23 0.599 0.729 0.626- 5 1.09
24 0.596 0.597 0.726- 6 1.10
25 0.612 0.564 0.614- 6 1.09
26 0.531 0.549 0.661- 6 1.09
27 0.278 0.604 0.655- 7 1.09
28 0.285 0.722 0.660- 7 1.09
29 0.166 0.676 0.674- 8 1.09
30 0.172 0.617 0.571- 8 1.09
31 0.179 0.735 0.573- 8 1.09
32 0.607 0.332 0.321- 9 1.09
33 0.541 0.403 0.285- 9 1.09
34 0.523 0.294 0.327- 9 1.09
35 0.561 0.338 0.559- 10 1.09
36 0.615 0.289 0.478- 10 1.09
37 0.529 0.261 0.481- 10 1.09
38 0.299 0.433 0.626- 11 1.09
39 0.344 0.357 0.556- 11 1.09
40 0.255 0.353 0.562- 11 1.09
41 0.362 0.373 0.422- 12 1.09
42 0.338 0.464 0.355- 12 1.09
43 0.281 0.375 0.374- 12 1.09
44 0.590 0.437 0.434- 14 1.08
45 0.570 0.518 0.424- 17 1.06
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)
0.347776710 0.564380460 0.510529860
0.481171540 0.578245560 0.508084870
0.417517200 0.543996350 0.594310680
0.412194500 0.590112570 0.422996370
0.554620400 0.686596180 0.627428520
0.574948690 0.591961110 0.659218710
0.266689110 0.665652120 0.621244050
0.190455380 0.673839330 0.608913470
0.555341870 0.351954010 0.333337640
0.564730990 0.314240830 0.490698260
0.298386890 0.397082330 0.563192060
0.320733970 0.415496530 0.403406660
0.293451910 0.463056970 0.485826840
0.549529130 0.389714370 0.426618830
0.523586850 0.685391880 0.533779370
0.298904910 0.666576940 0.531803190
0.539463180 0.492386070 0.475663860
0.415788420 0.589339030 0.650851360
0.422139220 0.473925470 0.613187490
0.407838140 0.657917700 0.397409570
0.414487720 0.539572220 0.370896870
0.518744010 0.714519750 0.674173110
0.599189630 0.728754490 0.626386770
0.596251840 0.596592280 0.726443080
0.612217380 0.564098740 0.614172830
0.531201080 0.549013490 0.660869750
0.278442640 0.603585420 0.655414800
0.284956210 0.721916690 0.660266960
0.166401420 0.676038970 0.673960890
0.171868860 0.616743510 0.571479100
0.179160390 0.735305760 0.572863050
0.606848890 0.331707480 0.321150960
0.540805490 0.402562060 0.284907450
0.522510250 0.294247890 0.326966420
0.561106140 0.338443040 0.559073690
0.615150710 0.289465790 0.478419130
0.528873780 0.260546860 0.480576910
0.299488290 0.433167600 0.626097120
0.343772700 0.357434090 0.556435270
0.254868580 0.352814810 0.562079400
0.362325450 0.372625290 0.422443840
0.337619100 0.464399690 0.354929680
0.281044120 0.374773640 0.373939750
0.589882350 0.437071020 0.433575480
0.569647560 0.518312780 0.423562200
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
----------------------------------------------------------------------------------------
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= 76
number of dos NEDOS = 301 number of ions NIONS = 45
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 = 2 10 2 3 28
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 = Mosby-Si-OH + DMA-H (pair with 87)
POSCAR = Mosby-Si-OH + DMA-H (pair with 87)
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 12.01 14.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 5.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.77 0.75 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 104.0000 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 = 0.33E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 100.00 674.83
Fermi-wavevector in a.u.,A,eV,Ry = 0.466318 0.881212 2.958615 0.217452
Thomas-Fermi vector in A = 1.456112
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 24
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)
0.34777671 0.56438046 0.51052986
0.48117154 0.57824556 0.50808487
0.41751720 0.54399635 0.59431068
0.41219450 0.59011257 0.42299637
0.55462040 0.68659618 0.62742852
0.57494869 0.59196111 0.65921871
0.26668911 0.66565212 0.62124405
0.19045538 0.67383933 0.60891347
0.55534187 0.35195401 0.33333764
0.56473099 0.31424083 0.49069826
0.29838689 0.39708233 0.56319206
0.32073397 0.41549653 0.40340666
0.29345191 0.46305697 0.48582684
0.54952913 0.38971437 0.42661883
0.52358685 0.68539188 0.53377937
0.29890491 0.66657694 0.53180319
0.53946318 0.49238607 0.47566386
0.41578842 0.58933903 0.65085136
0.42213922 0.47392547 0.61318749
0.40783814 0.65791770 0.39740957
0.41448772 0.53957222 0.37089687
0.51874401 0.71451975 0.67417311
0.59918963 0.72875449 0.62638677
0.59625184 0.59659228 0.72644308
0.61221738 0.56409874 0.61417283
0.53120108 0.54901349 0.66086975
0.27844264 0.60358542 0.65541480
0.28495621 0.72191669 0.66026696
0.16640142 0.67603897 0.67396089
0.17186886 0.61674351 0.57147910
0.17916039 0.73530576 0.57286305
0.60684889 0.33170748 0.32115096
0.54080549 0.40256206 0.28490745
0.52251025 0.29424789 0.32696642
0.56110614 0.33844304 0.55907369
0.61515071 0.28946579 0.47841913
0.52887378 0.26054686 0.48057691
0.29948829 0.43316760 0.62609712
0.34377270 0.35743409 0.55643527
0.25486858 0.35281481 0.56207940
0.36232545 0.37262529 0.42244384
0.33761910 0.46439969 0.35492968
0.28104412 0.37477364 0.37393975
0.58988235 0.43707102 0.43357548
0.56964756 0.51831278 0.42356220
position of ions in cartesian coordinates (Angst):
6.95553420 8.46570690 7.65794790
9.62343080 8.67368340 7.62127305
8.35034400 8.15994525 8.91466020
8.24389000 8.85168855 6.34494555
11.09240800 10.29894270 9.41142780
11.49897380 8.87941665 9.88828065
5.33378220 9.98478180 9.31866075
3.80910760 10.10758995 9.13370205
11.10683740 5.27931015 5.00006460
11.29461980 4.71361245 7.36047390
5.96773780 5.95623495 8.44788090
6.41467940 6.23244795 6.05109990
5.86903820 6.94585455 7.28740260
10.99058260 5.84571555 6.39928245
10.47173700 10.28087820 8.00669055
5.97809820 9.99865410 7.97704785
10.78926360 7.38579105 7.13495790
8.31576840 8.84008545 9.76277040
8.44278440 7.10888205 9.19781235
8.15676280 9.86876550 5.96114355
8.28975440 8.09358330 5.56345305
10.37488020 10.71779625 10.11259665
11.98379260 10.93131735 9.39580155
11.92503680 8.94888420 10.89664620
12.24434760 8.46148110 9.21259245
10.62402160 8.23520235 9.91304625
5.56885280 9.05378130 9.83122200
5.69912420 10.82875035 9.90400440
3.32802840 10.14058455 10.10941335
3.43737720 9.25115265 8.57218650
3.58320780 11.02958640 8.59294575
12.13697780 4.97561220 4.81726440
10.81610980 6.03843090 4.27361175
10.45020500 4.41371835 4.90449630
11.22212280 5.07664560 8.38610535
12.30301420 4.34198685 7.17628695
10.57747560 3.90820290 7.20865365
5.98976580 6.49751400 9.39145680
6.87545400 5.36151135 8.34652905
5.09737160 5.29222215 8.43119100
7.24650900 5.58937935 6.33665760
6.75238200 6.96599535 5.32394520
5.62088240 5.62160460 5.60909625
11.79764700 6.55606530 6.50363220
11.39295120 7.77469170 6.35343300
--------------------------------------------------------------------------------------------------------
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 231972. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 5115. kBytes
fftplans : 45166. kBytes
grid : 126568. kBytes
one-center: 138. kBytes
wavefun : 24985. 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 104.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2543
Maximum index for augmentation-charges 1144 (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 : 200
total energy-change (2. order) : 0.6803080E+03 (-0.2706916E+04)
number of electron 104.0000000 magnetization
augmentation part 104.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10499.76669474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.87335047
PAW double counting = 2770.73472513 -2749.26877771
entropy T*S EENTRO = -0.03384112
eigenvalues EBANDS = -739.97707668
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 680.30802780 eV
energy without entropy = 680.34186892 energy(sigma->0) = 680.31930818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 240
total energy-change (2. order) :-0.6428637E+03 (-0.6013839E+03)
number of electron 104.0000000 magnetization
augmentation part 104.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10499.76669474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.87335047
PAW double counting = 2770.73472513 -2749.26877771
entropy T*S EENTRO = 0.01770192
eigenvalues EBANDS = -1382.89232648
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.44432104 eV
energy without entropy = 37.42661912 energy(sigma->0) = 37.43842040
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.2697141E+03 (-0.2645912E+03)
number of electron 104.0000000 magnetization
augmentation part 104.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10499.76669474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.87335047
PAW double counting = 2770.73472513 -2749.26877771
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1652.60033811
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -232.26979670 eV
energy without entropy = -232.28139251 energy(sigma->0) = -232.27366197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3175047E+02 (-0.3144489E+02)
number of electron 104.0000000 magnetization
augmentation part 104.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10499.76669474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.87335047
PAW double counting = 2770.73472513 -2749.26877771
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1684.35080936
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -264.02026795 eV
energy without entropy = -264.03186376 energy(sigma->0) = -264.02413322
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1059784E+01 (-0.1054657E+01)
number of electron 103.9999987 magnetization
augmentation part 4.1188747 magnetization
Broyden mixing:
rms(total) = 0.28088E+01 rms(broyden)= 0.28064E+01
rms(prec ) = 0.30838E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10499.76669474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 300.87335047
PAW double counting = 2770.73472513 -2749.26877771
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1685.41059335
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -265.08005194 eV
energy without entropy = -265.09164775 energy(sigma->0) = -265.08391721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.2337226E+02 (-0.5305486E+01)
number of electron 103.9999993 magnetization
augmentation part 3.4454255 magnetization
Broyden mixing:
rms(total) = 0.13995E+01 rms(broyden)= 0.13991E+01
rms(prec ) = 0.14922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3038
1.3038
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10719.12126402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.71876414
PAW double counting = 4517.44046082 -4498.01162293
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1452.49207265
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -241.70779639 eV
energy without entropy = -241.71939220 energy(sigma->0) = -241.71166166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3469805E+01 (-0.9911068E+00)
number of electron 103.9999993 magnetization
augmentation part 3.3619409 magnetization
Broyden mixing:
rms(total) = 0.70024E+00 rms(broyden)= 0.70006E+00
rms(prec ) = 0.74212E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
1.1944 1.7199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10827.55628146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.82794743
PAW double counting = 6358.81222685 -6339.64509433
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1346.43472784
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -238.23799111 eV
energy without entropy = -238.24958692 energy(sigma->0) = -238.24185638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.9046197E+00 (-0.1251491E+00)
number of electron 103.9999992 magnetization
augmentation part 3.3839470 magnetization
Broyden mixing:
rms(total) = 0.24246E+00 rms(broyden)= 0.24240E+00
rms(prec ) = 0.27229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5469
2.3175 1.1616 1.1616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10882.27306239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.00533840
PAW double counting = 7388.07236684 -7368.87880397
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1294.01714850
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.33337137 eV
energy without entropy = -237.34496718 energy(sigma->0) = -237.33723664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2299020E+00 (-0.3564534E-01)
number of electron 103.9999992 magnetization
augmentation part 3.3445582 magnetization
Broyden mixing:
rms(total) = 0.78412E-01 rms(broyden)= 0.78337E-01
rms(prec ) = 0.10587E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4401
2.1962 0.9891 0.9891 1.5859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10922.36426604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.92570248
PAW double counting = 7853.08940868 -7833.90576428
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1255.60648844
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.10346936 eV
energy without entropy = -237.11506517 energy(sigma->0) = -237.10733463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2774597E-01 (-0.4386881E-02)
number of electron 103.9999992 magnetization
augmentation part 3.3567969 magnetization
Broyden mixing:
rms(total) = 0.40569E-01 rms(broyden)= 0.40553E-01
rms(prec ) = 0.70074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4869
2.0614 2.0614 1.0462 1.0462 1.2192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10929.86925296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.95455465
PAW double counting = 7817.14640406 -7797.88608447
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1248.17928291
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07572339 eV
energy without entropy = -237.08731920 energy(sigma->0) = -237.07958866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2703045E-01 (-0.3808561E-02)
number of electron 103.9999992 magnetization
augmentation part 3.3590505 magnetization
Broyden mixing:
rms(total) = 0.28228E-01 rms(broyden)= 0.28213E-01
rms(prec ) = 0.48947E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4886
2.3582 2.3582 1.0954 1.0954 1.0122 1.0122
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10945.85181723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.27106783
PAW double counting = 7802.92657620 -7783.64240660
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1232.51005139
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.04869293 eV
energy without entropy = -237.06028875 energy(sigma->0) = -237.05255821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 224
total energy-change (2. order) : 0.6832237E-02 (-0.9794340E-03)
number of electron 103.9999992 magnetization
augmentation part 3.3524530 magnetization
Broyden mixing:
rms(total) = 0.14801E-01 rms(broyden)= 0.14792E-01
rms(prec ) = 0.31903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5880
3.0257 2.4655 1.3306 1.3306 0.9668 0.9985 0.9985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10956.16237634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.41327852
PAW double counting = 7776.05175321 -7756.76108512
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1222.34136922
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.04186070 eV
energy without entropy = -237.05345651 energy(sigma->0) = -237.04572597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) : 0.1827237E-02 (-0.1227224E-02)
number of electron 103.9999992 magnetization
augmentation part 3.3503149 magnetization
Broyden mixing:
rms(total) = 0.13528E-01 rms(broyden)= 0.13522E-01
rms(prec ) = 0.21217E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6111
3.5044 2.4827 1.6262 0.9542 1.1004 1.1004 1.0601 1.0601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10969.12115150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60803940
PAW double counting = 7772.17567955 -7752.87248651
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1209.58805263
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.04003346 eV
energy without entropy = -237.05162927 energy(sigma->0) = -237.04389873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6869154E-02 (-0.3768263E-03)
number of electron 103.9999992 magnetization
augmentation part 3.3509559 magnetization
Broyden mixing:
rms(total) = 0.69325E-02 rms(broyden)= 0.69273E-02
rms(prec ) = 0.12517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6945
4.3873 2.4222 2.0172 1.3039 1.0791 1.0791 0.9169 1.0224 1.0224
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10974.17766547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.62898905
PAW double counting = 7762.83849139 -7743.53528984
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1204.55936599
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.04690262 eV
energy without entropy = -237.05849843 energy(sigma->0) = -237.05076789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9399965E-02 (-0.1724539E-03)
number of electron 103.9999992 magnetization
augmentation part 3.3516389 magnetization
Broyden mixing:
rms(total) = 0.51382E-02 rms(broyden)= 0.51352E-02
rms(prec ) = 0.80051E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8340
5.5678 2.6926 2.4091 1.4311 1.0551 1.0551 1.2238 1.0092 1.0092 0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10977.98017246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.63704562
PAW double counting = 7763.07685944 -7743.77171201
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1200.77626141
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.05630258 eV
energy without entropy = -237.06789839 energy(sigma->0) = -237.06016785
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9129053E-02 (-0.8989194E-04)
number of electron 103.9999992 magnetization
augmentation part 3.3510645 magnetization
Broyden mixing:
rms(total) = 0.28730E-02 rms(broyden)= 0.28718E-02
rms(prec ) = 0.45564E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9047
6.4408 3.0484 2.3235 1.5512 1.0929 1.0929 1.2688 1.2688 1.0058 1.0058
0.8522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10979.87648687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.63322106
PAW double counting = 7766.06355498 -7746.75867586
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.88498318
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.06543163 eV
energy without entropy = -237.07702744 energy(sigma->0) = -237.06929690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6453046E-02 (-0.6799068E-04)
number of electron 103.9999992 magnetization
augmentation part 3.3505563 magnetization
Broyden mixing:
rms(total) = 0.20697E-02 rms(broyden)= 0.20677E-02
rms(prec ) = 0.29563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9917
7.1094 3.4611 2.3192 2.3192 1.0907 1.0907 1.3154 1.3154 1.0131 1.0131
0.9262 0.9262
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.17772129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.61830979
PAW double counting = 7767.59131709 -7748.28638539
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.57534313
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07188468 eV
energy without entropy = -237.08348049 energy(sigma->0) = -237.07574995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3593873E-02 (-0.3406347E-04)
number of electron 103.9999992 magnetization
augmentation part 3.3506420 magnetization
Broyden mixing:
rms(total) = 0.11323E-02 rms(broyden)= 0.11315E-02
rms(prec ) = 0.16220E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0167
7.4888 3.9971 2.3873 2.3873 1.4707 1.1208 1.1208 1.1694 1.1694 1.0623
1.0623 0.8908 0.8908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.36439881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.61306078
PAW double counting = 7769.23707142 -7749.93149137
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.38765881
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07547855 eV
energy without entropy = -237.08707436 energy(sigma->0) = -237.07934382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.1103456E-02 (-0.9769552E-05)
number of electron 103.9999992 magnetization
augmentation part 3.3507569 magnetization
Broyden mixing:
rms(total) = 0.69889E-03 rms(broyden)= 0.69833E-03
rms(prec ) = 0.10456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0549
7.7911 4.3944 2.5810 2.5810 1.4990 1.4990 1.1263 1.1263 1.0910 1.0910
1.0547 1.0547 0.9215 0.9581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.37116713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.61101855
PAW double counting = 7768.77972430 -7749.47436918
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.37972680
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07658201 eV
energy without entropy = -237.08817782 energy(sigma->0) = -237.08044728
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.7238144E-03 (-0.4757921E-05)
number of electron 103.9999992 magnetization
augmentation part 3.3506887 magnetization
Broyden mixing:
rms(total) = 0.30568E-03 rms(broyden)= 0.30532E-03
rms(prec ) = 0.54275E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0996
8.1696 5.1267 2.8045 2.4703 2.0431 1.1386 1.1386 1.3418 1.0921 1.0921
1.2181 1.0322 1.0322 0.8974 0.8974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.32598068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60929474
PAW double counting = 7767.64279441 -7748.33749826
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.42385427
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07730582 eV
energy without entropy = -237.08890163 energy(sigma->0) = -237.08117109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.2283119E-03 (-0.1165190E-05)
number of electron 103.9999992 magnetization
augmentation part 3.3507059 magnetization
Broyden mixing:
rms(total) = 0.22119E-03 rms(broyden)= 0.22113E-03
rms(prec ) = 0.37870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1213
8.1581 5.5600 2.9132 2.6391 2.1860 1.4768 1.4768 1.1324 1.1324 1.1369
1.1369 1.0777 1.0777 1.0061 0.9151 0.9151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.33553983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60938943
PAW double counting = 7767.66299351 -7748.35771626
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.41459923
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07753413 eV
energy without entropy = -237.08912995 energy(sigma->0) = -237.08139940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1802949E-03 (-0.8612317E-06)
number of electron 103.9999992 magnetization
augmentation part 3.3507202 magnetization
Broyden mixing:
rms(total) = 0.17722E-03 rms(broyden)= 0.17710E-03
rms(prec ) = 0.24322E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1089
8.3630 5.8298 3.2713 2.3591 2.3591 1.8968 1.1307 1.1307 1.2732 1.2732
1.0944 1.0944 1.0234 1.0234 0.8921 0.8921 0.9444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.33301003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60904389
PAW double counting = 7767.60038780 -7748.29517970
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.41689465
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07771443 eV
energy without entropy = -237.08931024 energy(sigma->0) = -237.08157970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4532564E-04 (-0.2446954E-06)
number of electron 103.9999992 magnetization
augmentation part 3.3507111 magnetization
Broyden mixing:
rms(total) = 0.11956E-03 rms(broyden)= 0.11951E-03
rms(prec ) = 0.16669E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1440
8.3707 6.1783 3.7028 2.5187 2.5187 2.0756 1.3815 1.3815 1.1340 1.1340
1.0810 1.0810 1.2069 1.0313 1.0313 0.9513 0.9066 0.9066
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.33922590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60918803
PAW double counting = 7767.70483961 -7748.39959024
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.41090950
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07775976 eV
energy without entropy = -237.08935557 energy(sigma->0) = -237.08162503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.3688506E-04 (-0.2142523E-06)
number of electron 103.9999992 magnetization
augmentation part 3.3506787 magnetization
Broyden mixing:
rms(total) = 0.13116E-03 rms(broyden)= 0.13107E-03
rms(prec ) = 0.15221E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1596
8.5577 6.6874 4.1757 2.7320 2.3627 2.0489 1.4598 1.3331 1.3331 1.1347
1.1347 1.0900 1.0900 1.0538 1.0538 0.9901 0.9901 0.9022 0.9022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.34468816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60931774
PAW double counting = 7767.73380108 -7748.42854061
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.40562494
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07779664 eV
energy without entropy = -237.08939245 energy(sigma->0) = -237.08166191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9564455E-05 (-0.7747083E-07)
number of electron 103.9999992 magnetization
augmentation part 3.3506787 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 9.31346960
Ewald energy TEWEN = 7735.88783411
-Hartree energ DENC = -10980.34224656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.60914589
PAW double counting = 7767.68581454 -7748.38056935
entropy T*S EENTRO = 0.01159581
eigenvalues EBANDS = -1198.40788897
atomic energy EATOM = 3852.54503873
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -237.07780620 eV
energy without entropy = -237.08940202 energy(sigma->0) = -237.08167147
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.4313 2 -93.4471 3 -57.6980 4 -57.4897 5 -59.1248
6 -57.9741 7 -59.1105 8 -57.7225 9 -58.2574 10 -58.3918
11 -58.6337 12 -58.5458 13 -72.4805 14 -72.4687 15 -79.1836
16 -79.3905 17 -80.5618 18 -41.8170 19 -41.8406 20 -41.4988
21 -41.7187 22 -41.4631 23 -41.4519 24 -41.4888 25 -41.3509
26 -41.5721 27 -41.6908 28 -41.4211 29 -41.3282 30 -41.0978
31 -41.1125 32 -41.2377 33 -41.4387 34 -41.3666 35 -41.4234
36 -41.2912 37 -41.4663 38 -41.7230 39 -41.5853 40 -41.4224
41 -41.5001 42 -41.6446 43 -41.3554 44 -43.2125 45 -44.4686
E-fermi : -2.7851 XC(G=0): -1.1169 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2428 2.00000
2 -23.4967 2.00000
3 -22.9994 2.00000
4 -21.1903 2.00000
5 -21.1637 2.00000
6 -17.9143 2.00000
7 -17.8153 2.00000
8 -17.5052 2.00000
9 -16.8557 2.00000
10 -16.6618 2.00000
11 -15.8690 2.00000
12 -15.5113 2.00000
13 -14.7990 2.00000
14 -14.5677 2.00000
15 -14.3869 2.00000
16 -12.9378 2.00000
17 -11.8813 2.00000
18 -11.3826 2.00000
19 -11.2185 2.00000
20 -10.9729 2.00000
21 -10.8781 2.00000
22 -10.6936 2.00000
23 -10.6013 2.00000
24 -10.5310 2.00000
25 -10.2700 2.00000
26 -10.0941 2.00000
27 -10.0712 2.00000
28 -9.8936 2.00000
29 -9.7430 2.00000
30 -9.6135 2.00000
31 -9.1999 2.00000
32 -9.1226 2.00000
33 -8.9637 2.00000
34 -8.9588 2.00000
35 -8.9113 2.00000
36 -8.5826 2.00000
37 -8.4704 2.00000
38 -8.3226 2.00000
39 -8.3154 2.00000
40 -8.2278 2.00000
41 -8.1470 2.00000
42 -7.9452 2.00000
43 -7.5742 2.00000
44 -6.7946 2.00000
45 -6.7234 2.00000
46 -6.5135 2.00000
47 -6.4032 2.00000
48 -6.2370 2.00000
49 -5.6725 2.00000
50 -5.5632 2.00000
51 -4.8399 2.00000
52 -2.9535 2.00000
53 -1.1576 -0.00000
54 -0.4239 -0.00000
55 -0.3250 -0.00000
56 -0.1471 -0.00000
57 0.0711 -0.00000
58 0.1531 -0.00000
59 0.2164 -0.00000
60 0.2847 -0.00000
61 0.3792 -0.00000
62 0.4568 -0.00000
63 0.5442 -0.00000
64 0.6367 -0.00000
65 0.7080 -0.00000
66 0.7959 -0.00000
67 0.8388 -0.00000
68 0.9324 -0.00000
69 0.9442 -0.00000
70 0.9945 -0.00000
71 1.0739 -0.00000
72 1.0765 -0.00000
73 1.1693 -0.00000
74 1.1859 -0.00000
75 1.2046 -0.00000
76 1.2735 -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
19.580 27.326 0.003 0.003 -0.013 0.006 0.007 -0.024
27.326 38.139 0.004 0.005 -0.018 0.008 0.009 -0.033
0.003 0.004 4.340 0.000 -0.000 8.097 0.000 -0.001
0.003 0.005 0.000 4.341 -0.001 0.000 8.099 -0.001
-0.013 -0.018 -0.000 -0.001 4.342 -0.001 -0.001 8.100
0.006 0.008 8.097 0.000 -0.001 15.115 0.000 -0.001
0.007 0.009 0.000 8.099 -0.001 0.000 15.119 -0.003
-0.024 -0.033 -0.001 -0.001 8.100 -0.001 -0.003 15.121
total augmentation occupancy for first ion, spin component: 1
7.024 -3.143 0.121 -0.075 0.691 -0.054 0.029 -0.245
-3.143 1.610 -0.150 0.023 -0.266 0.050 -0.010 0.092
0.121 -0.150 3.376 -0.038 0.092 -0.952 -0.018 -0.003
-0.075 0.023 -0.038 3.290 -0.017 -0.018 -0.798 0.009
0.691 -0.266 0.092 -0.017 3.858 -0.004 0.009 -1.105
-0.054 0.050 -0.952 -0.018 -0.004 0.290 0.013 -0.005
0.029 -0.010 -0.018 -0.798 0.009 0.013 0.208 -0.005
-0.245 0.092 -0.003 0.009 -1.105 -0.005 -0.005 0.334
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2013.87665 3668.90678 2053.09990 -517.44100 1191.27389 -315.14874
Hartree 3176.70533 4679.32019 3124.31244 -477.02217 1037.66415 -242.51133
E(xc) -395.86159 -394.37322 -394.81484 -0.02136 0.49681 -0.23946
Local -6260.21408 -9365.65913 -6195.45311 1001.79572 -2220.34756 541.49392
n-local -146.80789 -147.72074 -137.24119 0.94731 -1.72049 -0.88948
augment 11.48577 10.20199 8.32711 -0.30252 0.14673 0.95105
Kinetic 1580.50062 1541.70554 1528.09790 -13.58785 -1.12459 14.82371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0017294 1.6948961 -4.3583117 -5.6318860 6.3889405 -1.5203385
in kB -3.9170492 0.6034498 -1.5517307 -2.0051733 2.2747146 -0.5413004
external PRESSURE = -1.6217767 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.773E+02 -.256E+02 0.207E+02 -.706E+02 0.238E+02 -.219E+02 -.861E+01 0.265E+01 0.101E+01 -.485E-04 0.148E-04 -.378E-04
-.357E+02 -.551E+02 0.270E+02 0.314E+02 0.543E+02 -.272E+02 0.596E+01 0.268E+01 0.332E+00 0.978E-04 -.150E-03 -.128E-04
0.113E+02 0.262E+02 -.152E+03 -.116E+02 -.252E+02 0.149E+03 0.318E-01 -.105E+01 0.236E+01 0.279E-04 -.526E-04 0.859E-04
0.144E+02 -.888E+02 0.173E+03 -.143E+02 0.888E+02 -.171E+03 -.106E+00 0.449E+00 -.209E+01 -.309E-04 -.404E-04 -.902E-04
-.116E+03 -.160E+03 -.132E+03 0.117E+03 0.160E+03 0.135E+03 -.202E+01 -.142E+01 -.477E+01 0.146E-03 -.218E-03 0.182E-03
-.148E+03 0.378E+02 -.158E+03 0.148E+03 -.374E+02 0.157E+03 -.485E-01 0.803E+00 0.344E+00 0.113E-03 -.135E-03 0.625E-04
0.818E+02 -.789E+02 -.166E+03 -.846E+02 0.796E+02 0.170E+03 0.207E+01 -.629E+00 -.516E+01 -.143E-03 -.561E-04 -.252E-03
0.208E+03 -.576E+02 -.419E+02 -.207E+03 0.574E+02 0.412E+02 0.483E+00 0.974E-01 0.753E+00 -.121E-03 -.121E-03 -.166E-03
-.629E+02 0.100E+03 0.210E+03 0.632E+02 -.101E+03 -.210E+03 -.189E+00 0.937E+00 0.133E+01 -.146E-04 0.393E-04 -.824E-04
-.945E+02 0.195E+03 -.985E+02 0.950E+02 -.196E+03 0.991E+02 -.549E+00 0.235E+01 -.166E+01 0.102E-03 0.104E-03 0.953E-04
0.109E+03 0.170E+03 -.129E+03 -.109E+03 -.171E+03 0.130E+03 -.372E+00 0.254E+01 -.225E+01 -.161E-03 -.231E-05 0.564E-04
0.732E+02 0.123E+03 0.182E+03 -.729E+02 -.124E+03 -.183E+03 -.140E+01 0.186E+01 0.279E+01 -.208E-03 0.153E-04 -.692E-04
0.234E+03 0.192E+02 0.510E+02 -.253E+03 -.723E+01 -.535E+02 0.220E+02 -.117E+02 0.297E+01 -.223E-03 -.676E-04 -.400E-04
-.614E+02 0.112E+03 0.826E+02 0.364E+02 -.104E+03 -.805E+02 0.276E+02 -.161E+02 -.615E+01 0.911E-04 0.271E-03 0.754E-04
-.962E+02 -.282E+03 0.126E+03 0.950E+02 0.302E+03 -.150E+03 0.664E+00 -.224E+02 0.250E+02 0.282E-03 -.317E-03 -.281E-05
0.949E+02 -.225E+03 0.134E+03 -.935E+02 0.246E+03 -.160E+03 -.783E-01 -.238E+02 0.270E+02 -.335E-03 -.754E-04 -.291E-03
-.150E+03 -.434E+02 -.175E+02 0.141E+03 0.191E+02 0.336E+02 0.611E+01 0.365E+02 -.128E+02 0.350E-03 0.143E-03 0.226E-03
0.664E+01 -.331E+02 -.805E+02 -.676E+01 0.366E+02 0.853E+02 0.222E+00 -.353E+01 -.427E+01 0.199E-04 -.484E-04 0.437E-05
-.529E+01 0.655E+02 -.518E+02 0.572E+01 -.709E+02 0.536E+02 -.464E+00 0.525E+01 -.137E+01 -.465E-06 0.419E-04 0.326E-04
0.718E+01 -.749E+02 0.571E+02 -.767E+01 0.802E+02 -.595E+02 0.445E+00 -.519E+01 0.186E+01 -.316E-05 -.636E-04 -.298E-04
-.927E-01 0.194E+02 0.809E+02 0.503E+00 -.231E+02 -.852E+02 -.241E+00 0.384E+01 0.392E+01 -.122E-04 0.510E-04 0.349E-05
0.226E+02 -.547E+02 -.670E+02 -.268E+02 0.572E+02 0.708E+02 0.383E+01 -.228E+01 -.376E+01 -.168E-04 -.953E-05 0.937E-04
-.739E+02 -.622E+02 -.158E+02 0.787E+02 0.658E+02 0.154E+02 -.471E+01 -.333E+01 0.448E-01 0.505E-04 -.324E-04 0.339E-04
-.470E+02 -.246E+00 -.792E+02 0.492E+02 0.508E+00 0.844E+02 -.215E+01 -.301E+00 -.504E+01 -.831E-05 -.101E-04 -.186E-04
-.814E+02 0.230E+02 0.539E+01 0.854E+02 -.254E+02 -.903E+01 -.386E+01 0.219E+01 0.355E+01 -.232E-05 -.174E-05 0.182E-04
0.128E+02 0.409E+02 -.495E+02 -.174E+02 -.446E+02 0.498E+02 0.457E+01 0.340E+01 -.187E+00 0.414E-04 0.362E-05 0.252E-04
0.126E+02 0.380E+02 -.676E+02 -.113E+02 -.432E+02 0.707E+02 -.118E+01 0.489E+01 -.278E+01 -.144E-04 -.765E-04 0.254E-04
-.587E+01 -.682E+02 -.599E+02 0.813E+01 0.729E+02 0.631E+02 -.192E+01 -.450E+01 -.311E+01 0.556E-05 0.400E-04 0.497E-04
0.578E+02 -.109E+02 -.627E+02 -.606E+02 0.111E+02 0.681E+02 0.252E+01 -.174E+00 -.501E+01 0.196E-04 -.260E-04 -.421E-04
0.657E+02 0.361E+02 0.232E+02 -.678E+02 -.408E+02 -.263E+02 0.192E+01 0.445E+01 0.297E+01 0.107E-04 -.670E-07 -.190E-04
0.491E+02 -.649E+02 0.243E+02 -.504E+02 0.697E+02 -.273E+02 0.116E+01 -.472E+01 0.281E+01 0.176E-06 -.729E-04 -.126E-04
-.756E+02 0.327E+02 0.431E+02 0.814E+02 -.346E+02 -.445E+02 -.529E+01 0.156E+01 0.876E+00 -.217E-04 0.512E-04 0.245E-04
0.139E+01 -.251E+02 0.786E+02 -.304E+01 0.292E+02 -.826E+02 0.154E+01 -.388E+01 0.382E+01 -.173E-04 0.312E-04 -.162E-04
0.269E+02 0.690E+02 0.400E+02 -.305E+02 -.738E+02 -.407E+02 0.340E+01 0.451E+01 0.509E+00 -.301E-04 0.248E-04 -.192E-04
-.185E+02 0.208E+02 -.757E+02 0.181E+02 -.187E+02 0.814E+02 0.377E+00 -.186E+01 -.536E+01 0.199E-04 0.439E-04 0.573E-04
-.795E+02 0.504E+02 -.352E+01 0.852E+02 -.528E+02 0.268E+01 -.518E+01 0.188E+01 0.991E+00 0.118E-04 0.647E-04 0.192E-04
0.258E+02 0.797E+02 -.531E+01 -.297E+02 -.841E+02 0.448E+01 0.375E+01 0.425E+01 0.762E+00 -.951E-05 0.370E-04 0.728E-05
0.245E+02 0.640E+01 -.791E+02 -.245E+02 -.353E+01 0.845E+02 -.117E+00 -.280E+01 -.501E+01 -.284E-04 -.161E-04 0.470E-04
-.279E+02 0.710E+02 -.197E+02 0.329E+02 -.744E+02 0.194E+02 -.470E+01 0.311E+01 0.530E+00 -.276E-04 0.605E-05 0.298E-04
0.703E+02 0.629E+02 -.164E+02 -.750E+02 -.664E+02 0.164E+02 0.451E+01 0.339E+01 0.890E-01 -.432E-04 0.115E-04 0.224E-04
-.275E+02 0.662E+02 0.164E+02 0.322E+02 -.699E+02 -.151E+02 -.433E+01 0.336E+01 -.146E+01 -.291E-04 0.158E-05 -.142E-04
0.588E+01 -.171E+02 0.804E+02 -.417E+01 0.211E+02 -.847E+02 -.178E+01 -.388E+01 0.390E+01 -.387E-04 0.205E-04 -.445E-04
0.612E+02 0.527E+02 0.524E+02 -.654E+02 -.559E+02 -.548E+02 0.411E+01 0.311E+01 0.228E+01 -.573E-04 0.512E-05 -.347E-04
-.107E+03 -.195E+02 0.183E+02 0.112E+03 0.193E+02 -.183E+02 -.434E+01 -.400E+01 -.881E+00 0.344E-04 0.117E-03 0.538E-04
-.799E+02 -.505E+02 0.782E+02 0.809E+02 0.532E+02 -.803E+02 -.340E+01 -.222E+01 0.446E+01 -.327E-04 -.182E-04 0.104E-03
-----------------------------------------------------------------------------------------------
-.403E+02 0.195E+02 -.242E+02 0.284E-13 -.135E-12 0.142E-12 0.403E+02 -.196E+02 0.242E+02 -.253E-03 -.471E-03 0.140E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.95553 8.46571 7.65795 -1.899677 0.878103 -0.191163
9.62343 8.67368 7.62127 1.734038 1.906942 0.158621
8.35034 8.15995 8.91466 -0.236137 -0.084955 -0.017319
8.24389 8.85169 6.34495 0.032411 0.455317 -0.050958
11.09241 10.29894 9.41143 -0.418461 -1.355721 -1.480525
11.49897 8.87942 9.88828 0.093941 1.183670 -0.160006
5.33378 9.98478 9.31866 -0.716905 0.085077 -1.616558
3.80911 10.10759 9.13370 0.958763 -0.030116 0.048890
11.10684 5.27931 5.00006 0.125851 0.028393 1.051059
11.29462 4.71361 7.36047 -0.072572 1.208331 -1.042792
5.96774 5.95623 8.44788 -0.570814 1.112034 -1.214231
6.41468 6.23245 6.05110 -1.042121 0.738333 1.112008
5.86904 6.94585 7.28740 2.172811 0.314958 0.503286
10.99058 5.84572 6.39928 2.618665 -8.711590 -4.082638
10.47174 10.28088 8.00669 -0.500763 -1.997331 1.336579
5.97810 9.99865 7.97705 1.311382 -2.619674 0.687624
10.78926 7.38579 7.13496 -2.171595 12.202561 3.274342
8.31577 8.84009 9.76277 0.106297 -0.074221 0.546150
8.44278 7.10888 9.19781 -0.031464 -0.160301 0.448243
8.15676 9.86877 5.96114 -0.049714 0.155766 -0.459024
8.28975 8.09358 5.56345 0.170156 0.126009 -0.415934
10.37488 10.71780 10.11260 -0.425019 0.299590 0.120199
11.98379 10.93132 9.39580 0.025989 0.282235 -0.355429
11.92504 8.94888 10.89665 0.044593 -0.038399 0.168304
12.24435 8.46148 9.21259 0.176152 -0.187142 -0.088251
10.62402 8.23520 9.91305 -0.124635 -0.340121 0.182538
5.56885 9.05378 9.83122 0.139232 -0.325479 0.392814
5.69912 10.82875 9.90400 0.346041 0.254636 0.110017
3.32803 10.14058 10.10941 -0.266874 0.018612 0.351437
3.43738 9.25115 8.57219 -0.168847 -0.177481 -0.167794
3.58321 11.02959 8.59295 -0.100831 0.134335 -0.121868
12.13698 4.97561 4.81726 0.559457 -0.372874 -0.493663
10.81611 6.03843 4.27361 -0.111117 0.252535 -0.211820
10.45021 4.41372 4.90450 -0.202097 -0.201136 -0.125245
11.22212 5.07665 8.38611 -0.025035 0.163486 0.288195
12.30301 4.34199 7.17629 0.525099 -0.476921 0.148675
10.57748 3.90820 7.20865 -0.232008 -0.198611 -0.066028
5.98977 6.49751 9.39146 -0.078720 0.074377 0.353785
6.87545 5.36151 8.34653 0.370513 -0.338659 0.166683
5.09737 5.29222 8.43119 -0.141099 -0.147022 0.008691
7.24651 5.58938 6.33666 0.442275 -0.316575 -0.091053
6.75238 6.96600 5.32395 -0.066887 0.084648 -0.331596
5.62088 5.62160 5.60910 -0.134147 -0.136045 -0.085811
11.79765 6.55607 6.50363 0.209235 -4.170564 -0.915710
11.39295 7.77469 6.35343 -2.375359 0.500990 2.327275
-----------------------------------------------------------------------------------
total drift: -0.014620 -0.026611 0.015038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -237.0778062045 eV
energy without entropy= -237.0894020153 energy(sigma->0) = -237.08167147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2634264E+02 (-0.2467046E+03)
number of electron 103.9999986 magnetization
augmentation part 3.4655986 magnetization
free energy = -0.210735156424E+03 energy without entropy= -0.210746752235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 188
total energy-change (2. order) :-0.2730692E+02 (-0.2873334E+02)
number of electron 103.9999974 magnetization
augmentation part 3.9540315 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7717
0.7717
free energy = -0.238042073282E+03 energy without entropy= -0.238053931550E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.3227715E+01 (-0.1202323E+01)
number of electron 103.9999978 magnetization
augmentation part 3.7998317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
1.1201 1.1201
free energy = -0.234814358008E+03 energy without entropy= -0.234825953822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.6794020E+00 (-0.6430572E+00)
number of electron 103.9999982 magnetization
augmentation part 3.6428540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1423
0.8609 1.2830 1.2830
free energy = -0.234134956006E+03 energy without entropy= -0.234146551817E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2779468E-01 (-0.5341631E-01)
number of electron 103.9999982 magnetization
augmentation part 3.6758978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
1.8343 1.0172 1.0172 1.4142
free energy = -0.234162750688E+03 energy without entropy= -0.234174346517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.3088735E-01 (-0.1507835E-01)
number of electron 103.9999982 magnetization
augmentation part 3.6725050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2894
2.3471 1.0380 0.9082 1.0769 1.0769
free energy = -0.234131863338E+03 energy without entropy= -0.234143459637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1209962E-01 (-0.9980769E-02)
number of electron 103.9999982 magnetization
augmentation part 3.6539010 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2377
2.4585 1.1465 1.1465 0.9265 0.9265 0.8216
free energy = -0.234119763722E+03 energy without entropy= -0.234131360468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1454441E-02 (-0.1380201E-02)
number of electron 103.9999982 magnetization
augmentation part 3.6525101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.5638 1.4648 1.4648 0.9011 0.9011 0.9186 0.9186
free energy = -0.234121218163E+03 energy without entropy= -0.234132815766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.6022639E-03 (-0.7219382E-04)
number of electron 103.9999982 magnetization
augmentation part 3.6522913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.4270 2.4270 1.0033 1.0033 1.1371 0.8989 0.9590 0.9590
free energy = -0.234121820427E+03 energy without entropy= -0.234133420287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6070178E-03 (-0.2646309E-03)
number of electron 103.9999982 magnetization
augmentation part 3.6553752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
2.6855 2.2717 1.0166 1.0166 1.1896 1.0902 1.0902 0.8817 0.8817
free energy = -0.234122427445E+03 energy without entropy= -0.234134033039E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.8731667E-03 (-0.5705235E-04)
number of electron 103.9999982 magnetization
augmentation part 3.6556589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
2.5415 2.5415 1.3691 1.3691 1.0181 1.0181 0.9798 0.9798 0.8429 0.8429
free energy = -0.234123300612E+03 energy without entropy= -0.234134911986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6267219E-03 (-0.9855706E-05)
number of electron 103.9999982 magnetization
augmentation part 3.6555342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
3.5172 2.5621 1.6870 1.6870 1.0463 1.0463 1.0789 1.0789 0.9327 0.8478
0.8478
free energy = -0.234123927334E+03 energy without entropy= -0.234135543489E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.9185294E-03 (-0.1890427E-04)
number of electron 103.9999982 magnetization
augmentation part 3.6555363 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5273
4.3370 2.6289 2.0587 1.3808 1.0223 1.0223 1.1094 1.1094 0.9783 0.9783
0.8512 0.8512
free energy = -0.234124845863E+03 energy without entropy= -0.234136471532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3527886E-03 (-0.8217182E-05)
number of electron 103.9999982 magnetization
augmentation part 3.6553083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5336
4.8520 2.6861 2.1729 1.1965 1.1965 1.0321 1.0321 1.1886 1.0494 1.0494
0.8244 0.8244 0.8325
free energy = -0.234125198652E+03 energy without entropy= -0.234136827801E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2037437E-03 (-0.3356831E-05)
number of electron 103.9999982 magnetization
augmentation part 3.6551628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
5.4734 2.5198 2.5198 1.5638 1.5638 0.9943 0.9943 1.0549 1.0549 1.0069
1.0069 0.8930 0.8456 0.8456
free energy = -0.234125402395E+03 energy without entropy= -0.234137032793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1907878E-03 (-0.1222044E-05)
number of electron 103.9999982 magnetization
augmentation part 3.6552317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6866
6.5005 2.9913 2.5830 1.9392 1.4470 1.1124 1.1124 1.0297 1.0297 1.0114
1.0114 0.9446 0.9446 0.8205 0.8205
free energy = -0.234125593183E+03 energy without entropy= -0.234137224070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1179626E-03 (-0.1473268E-05)
number of electron 103.9999982 magnetization
augmentation part 3.6552852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7043
6.9318 3.1121 2.5763 1.8444 1.8444 1.0088 1.0088 1.0532 1.0532 1.0982
1.0982 1.0546 1.0546 0.8303 0.8303 0.8698
free energy = -0.234125711146E+03 energy without entropy= -0.234137342044E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.5661149E-04 (-0.2828909E-06)
number of electron 103.9999982 magnetization
augmentation part 3.6552929 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7602
7.2549 3.7579 2.5263 2.2979 1.7817 1.4178 1.0357 1.0357 1.0647 1.0647
1.0553 1.0553 1.0224 1.0224 0.8272 0.8272 0.8767
free energy = -0.234125767757E+03 energy without entropy= -0.234137398435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.3081962E-04 (-0.2373237E-06)
number of electron 103.9999982 magnetization
augmentation part 3.6552982 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7722
7.6030 4.0456 2.5839 2.1366 1.9726 1.2977 1.2977 1.0443 1.0443 1.0478
1.0478 1.2695 1.0097 1.0097 0.8314 0.8314 0.9373 0.8884
free energy = -0.234125798577E+03 energy without entropy= -0.234137429019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1230447E-04 (-0.5887155E-07)
number of electron 103.9999982 magnetization
augmentation part 3.6552881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8582
8.2923 4.7550 2.7403 2.5042 2.1024 1.4159 1.3882 1.3882 1.0514 1.0514
1.0549 1.0549 1.0279 1.0279 0.9543 0.9543 0.8921 0.8247 0.8247
free energy = -0.234125810881E+03 energy without entropy= -0.234137441193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1021363E-04 (-0.7392755E-07)
number of electron 103.9999982 magnetization
augmentation part 3.6552885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8252
8.3237 4.9405 2.7229 2.3006 2.3006 1.4060 1.4060 1.0691 1.0691 1.2005
1.2005 1.0381 1.0381 0.9702 0.9702 1.0120 1.0120 0.8611 0.8316 0.8316
free energy = -0.234125821095E+03 energy without entropy= -0.234137451303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2303774E-05 (-0.1610204E-07)
number of electron 103.9999982 magnetization
augmentation part 3.6552885 magnetization
free energy = -0.234125823399E+03 energy without entropy= -0.234137453594E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.0019 2 -92.7876 3 -56.9114 4 -56.9392 5 -59.2863
6 -57.9858 7 -59.5062 8 -58.0748 9 -59.2655 10 -59.2629
11 -58.5912 12 -58.5459 13 -72.5371 14 -74.0478 15 -79.5727
16 -80.0490 17 -81.4652 18 -40.8218 19 -40.9438 20 -40.9750
21 -41.0418 22 -40.5747 23 -40.8108 24 -41.4015 25 -41.1413
26 -41.0157 27 -41.0064 28 -40.9778 29 -41.3588 30 -41.0951
31 -41.1573 32 -40.8146 33 -41.4094 34 -41.7023 35 -41.7854
36 -41.0013 37 -41.4016 38 -41.0937 39 -40.6432 40 -41.0795
41 -40.6467 42 -41.0800 43 -41.0889 44 -42.6498 45 -45.2039
E-fermi : -3.9633 XC(G=0): -1.1149 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -26.5142 2.00000
2 -25.0941 2.00000
3 -24.7717 2.00000
4 -24.4239 2.00000
5 -21.8811 2.00000
6 -18.9923 2.00000
7 -18.3749 2.00000
8 -18.0831 2.00000
9 -16.6506 2.00000
10 -16.5269 2.00000
11 -15.3383 2.00000
12 -14.9989 2.00000
13 -14.6568 2.00000
14 -14.5138 2.00000
15 -14.3699 2.00000
16 -14.1643 2.00000
17 -13.1473 2.00000
18 -12.2316 2.00000
19 -12.1457 2.00000
20 -11.9166 2.00000
21 -11.5225 2.00000
22 -11.2852 2.00000
23 -10.9030 2.00000
24 -10.8142 2.00000
25 -10.6760 2.00000
26 -10.4358 2.00000
27 -10.3265 2.00000
28 -10.0817 2.00000
29 -9.9530 2.00000
30 -9.8197 2.00000
31 -9.4071 2.00000
32 -9.3071 2.00000
33 -9.0995 2.00000
34 -9.0102 2.00000
35 -8.8392 2.00000
36 -8.8243 2.00000
37 -8.4516 2.00000
38 -8.3718 2.00000
39 -8.3174 2.00000
40 -8.0724 2.00000
41 -7.9588 2.00000
42 -7.7613 2.00000
43 -7.3249 2.00000
44 -7.0895 2.00000
45 -6.7393 2.00000
46 -6.4356 2.00000
47 -6.1909 2.00000
48 -5.7422 2.00000
49 -5.5642 2.00000
50 -5.2389 2.00000
51 -4.5977 2.00007
52 -4.1317 1.99993
53 -1.5834 -0.00000
54 -0.3994 -0.00000
55 -0.1505 -0.00000
56 -0.0286 -0.00000
57 0.1071 -0.00000
58 0.2052 -0.00000
59 0.3027 -0.00000
60 0.3823 -0.00000
61 0.4464 -0.00000
62 0.5254 -0.00000
63 0.6225 -0.00000
64 0.7048 -0.00000
65 0.8146 -0.00000
66 0.8416 -0.00000
67 0.8655 -0.00000
68 0.8813 -0.00000
69 0.9416 -0.00000
70 1.0323 -0.00000
71 1.0619 -0.00000
72 1.1226 -0.00000
73 1.1869 -0.00000
74 1.2413 -0.00000
75 1.2537 -0.00000
76 1.2842 -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
19.541 27.271 0.007 0.000 -0.025 0.013 0.000 -0.046
27.271 38.062 0.009 0.000 -0.034 0.018 0.000 -0.064
0.007 0.009 4.340 0.001 -0.001 8.097 0.002 -0.003
0.000 0.000 0.001 4.337 -0.001 0.002 8.091 -0.002
-0.025 -0.034 -0.001 -0.001 4.338 -0.003 -0.002 8.093
0.013 0.018 8.097 0.002 -0.003 15.114 0.003 -0.005
0.000 0.000 0.002 8.091 -0.002 0.003 15.103 -0.003
-0.046 -0.064 -0.003 -0.002 8.093 -0.005 -0.003 15.106
total augmentation occupancy for first ion, spin component: 1
8.754 -4.201 1.141 0.282 -0.840 -0.472 -0.119 0.325
-4.201 2.213 -0.770 -0.188 0.665 0.304 0.076 -0.238
1.141 -0.770 5.220 0.541 -0.550 -1.651 -0.230 0.233
0.282 -0.188 0.541 3.204 -0.270 -0.230 -0.777 0.100
-0.840 0.665 -0.550 -0.270 4.237 0.231 0.100 -1.243
-0.472 0.304 -1.651 -0.230 0.231 0.547 0.089 -0.094
-0.119 0.076 -0.230 -0.777 0.100 0.089 0.206 -0.038
0.325 -0.238 0.233 0.100 -1.243 -0.094 -0.038 0.381
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2113.15353 3541.59113 2291.75527 -480.83289 1206.03724 -263.58691
Hartree 3280.61017 4633.73740 3239.43060 -397.54398 1030.91173 -202.31554
E(xc) -399.51286 -398.62753 -397.13678 0.49415 0.07336 0.11291
Local -6471.80305 -9210.36282 -6517.75846 872.14797 -2221.37457 451.98540
n-local -143.25888 -146.09961 -145.83558 -6.79324 5.23484 -5.63790
augment 12.39412 12.31059 9.42630 0.28187 -0.86072 1.09183
Kinetic 1602.54389 1568.82068 1529.43060 -9.70873 -15.87777 13.81777
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 3.4403818 10.6833040 18.6254238 -21.9548608 4.1441127 -4.5324391
in kB 1.2249115 3.8036772 6.6313848 -7.8167956 1.4754674 -1.6137269
external PRESSURE = 3.8866578 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.596E+02 -.110E+02 0.363E+02 -.532E+02 0.105E+02 -.359E+02 -.366E+01 -.110E+01 -.597E+00 -.234E-04 0.122E-04 0.361E-04
0.761E+02 -.874E+02 0.168E+02 -.715E+02 0.812E+02 -.204E+02 -.262E+02 0.211E+02 0.102E+02 0.545E-04 -.292E-04 0.238E-04
0.152E+02 0.361E+02 -.149E+03 -.152E+02 -.346E+02 0.145E+03 -.125E-01 -.720E+00 0.390E+01 -.267E-04 0.346E-06 -.351E-04
0.186E+02 -.809E+02 0.177E+03 -.176E+02 0.802E+02 -.173E+03 -.118E+01 0.915E+00 -.350E+01 -.276E-04 0.308E-04 0.137E-03
-.131E+03 -.181E+03 -.152E+03 0.134E+03 0.183E+03 0.158E+03 -.249E+01 0.212E+00 -.448E+01 -.166E-04 -.886E-05 -.791E-04
-.161E+03 0.436E+02 -.177E+03 0.161E+03 -.448E+02 0.177E+03 0.260E-01 -.152E+01 0.463E-01 -.269E-04 0.639E-04 -.857E-04
0.901E+02 -.944E+02 -.161E+03 -.915E+02 0.948E+02 0.168E+03 0.430E+01 -.140E+01 -.417E+01 -.673E-04 0.118E-04 0.444E-04
0.218E+03 -.619E+02 -.468E+02 -.220E+03 0.618E+02 0.461E+02 -.747E+00 0.162E+00 -.129E+00 -.609E-05 -.345E-04 -.252E-04
-.517E+02 0.717E+02 0.281E+03 0.525E+02 -.748E+02 -.301E+03 -.187E+00 -.206E+01 0.207E+01 -.214E-04 -.892E-04 0.110E-03
-.888E+02 0.169E+03 -.156E+03 0.903E+02 -.176E+03 0.164E+03 -.672E+00 -.408E+00 -.456E+01 -.568E-04 -.881E-05 0.912E-05
0.120E+03 0.181E+03 -.135E+03 -.119E+03 -.184E+03 0.138E+03 0.615E+00 0.206E+01 -.127E+01 -.386E-04 -.861E-04 0.349E-04
0.780E+02 0.130E+03 0.194E+03 -.765E+02 -.132E+03 -.198E+03 0.834E-01 0.163E+01 0.213E+01 -.230E-04 -.891E-04 0.894E-04
0.218E+03 0.188E+02 0.499E+02 -.231E+03 -.582E+01 -.512E+02 0.136E+02 -.121E+02 0.129E+01 -.355E-04 -.589E-04 0.113E-03
-.594E+02 0.446E+02 0.218E+02 0.458E+02 -.325E+02 -.522E+01 0.136E+02 0.211E+01 0.237E+00 -.189E-04 -.125E-03 0.157E-04
-.876E+02 -.327E+03 0.119E+03 0.852E+02 0.351E+03 -.145E+03 0.218E+01 -.237E+02 0.264E+02 0.567E-04 0.233E-04 0.132E-03
0.102E+03 -.233E+03 0.120E+03 -.984E+02 0.258E+03 -.144E+03 -.436E+01 -.248E+02 0.241E+02 -.563E-04 0.209E-04 0.133E-04
-.244E+03 0.926E+02 0.875E+02 0.271E+03 -.124E+03 -.771E+02 -.666E+01 0.151E+02 -.199E+02 -.127E-03 -.921E-05 0.107E-03
0.689E+01 -.308E+02 -.813E+02 -.701E+01 0.336E+02 0.855E+02 0.991E-01 -.323E+01 -.402E+01 -.828E-05 -.156E-05 -.207E-04
-.626E+01 0.666E+02 -.517E+02 0.671E+01 -.715E+02 0.533E+02 -.476E+00 0.504E+01 -.142E+01 -.766E-05 0.824E-07 -.789E-05
0.804E+01 -.746E+02 0.591E+02 -.866E+01 0.802E+02 -.617E+02 0.448E+00 -.518E+01 0.196E+01 -.105E-04 0.119E-04 0.373E-04
-.110E+01 0.208E+02 0.805E+02 0.148E+01 -.238E+02 -.840E+02 -.215E+00 0.356E+01 0.364E+01 -.859E-05 0.676E-05 0.494E-04
0.187E+02 -.568E+02 -.670E+02 -.207E+02 0.582E+02 0.690E+02 0.279E+01 -.203E+01 -.307E+01 0.492E-05 -.337E-05 -.400E-04
-.715E+02 -.640E+02 -.178E+02 0.742E+02 0.663E+02 0.174E+02 -.376E+01 -.296E+01 -.312E+00 -.194E-04 -.830E-05 -.212E-04
-.471E+02 0.223E+01 -.799E+02 0.490E+02 -.194E+01 0.846E+02 -.204E+01 0.102E+00 -.494E+01 -.447E-05 -.149E-05 -.308E-04
-.832E+02 0.273E+02 0.209E+01 0.865E+02 -.294E+02 -.483E+01 -.347E+01 0.230E+01 0.314E+01 -.126E-04 0.136E-04 -.119E-05
0.930E+01 0.442E+02 -.534E+02 -.122E+02 -.468E+02 0.537E+02 0.382E+01 0.314E+01 -.264E+00 0.539E-05 0.105E-04 -.143E-04
0.135E+02 0.336E+02 -.701E+02 -.128E+02 -.363E+02 0.723E+02 -.116E+01 0.381E+01 -.255E+01 -.184E-04 0.746E-05 -.113E-04
-.533E+01 -.652E+02 -.592E+02 0.679E+01 0.678E+02 0.609E+02 -.171E+01 -.345E+01 -.286E+01 -.123E-04 -.897E-05 -.174E-04
0.583E+02 -.110E+02 -.604E+02 -.602E+02 0.111E+02 0.642E+02 0.256E+01 -.163E+00 -.438E+01 -.150E-05 -.294E-05 -.102E-04
0.675E+02 0.342E+02 0.223E+02 -.694E+02 -.377E+02 -.247E+02 0.200E+01 0.401E+01 0.269E+01 0.499E-05 0.122E-06 -.243E-05
0.503E+02 -.639E+02 0.239E+02 -.516E+02 0.679E+02 -.264E+02 0.133E+01 -.438E+01 0.262E+01 0.603E-05 -.190E-04 0.518E-06
-.759E+02 0.305E+02 0.482E+02 0.808E+02 -.325E+02 -.509E+02 -.451E+01 0.137E+01 0.828E+00 -.236E-04 -.139E-04 0.226E-04
0.157E+01 -.262E+02 0.765E+02 -.288E+01 0.291E+02 -.791E+02 0.122E+01 -.307E+01 0.357E+01 0.382E-05 -.437E-04 0.521E-04
0.305E+02 0.686E+02 0.455E+02 -.337E+02 -.730E+02 -.473E+02 0.315E+01 0.405E+01 0.656E+00 0.524E-05 -.149E-05 0.327E-04
-.176E+02 0.188E+02 -.723E+02 0.170E+02 -.169E+02 0.759E+02 0.215E+00 -.102E+01 -.496E+01 -.156E-04 0.183E-05 -.176E-04
-.782E+02 0.503E+02 -.101E+02 0.825E+02 -.528E+02 0.104E+02 -.436E+01 0.187E+01 0.697E+00 -.347E-04 0.144E-04 -.332E-05
0.259E+02 0.783E+02 -.113E+02 -.285E+02 -.820E+02 0.115E+02 0.315E+01 0.373E+01 0.473E+00 -.112E-04 0.158E-04 -.356E-05
0.240E+02 0.110E+02 -.792E+02 -.240E+02 -.919E+01 0.830E+02 -.267E+00 -.208E+01 -.464E+01 -.109E-04 -.158E-04 -.133E-04
-.254E+02 0.710E+02 -.225E+02 0.282E+02 -.731E+02 0.225E+02 -.377E+01 0.263E+01 0.964E-01 -.199E-04 -.184E-04 0.391E-05
0.680E+02 0.640E+02 -.184E+02 -.719E+02 -.669E+02 0.182E+02 0.395E+01 0.348E+01 -.325E+00 0.173E-04 -.580E-05 0.320E-05
-.268E+02 0.648E+02 0.200E+02 0.294E+02 -.670E+02 -.195E+02 -.360E+01 0.275E+01 -.861E+00 -.499E-05 -.252E-04 0.211E-04
0.484E+01 -.131E+02 0.811E+02 -.361E+01 0.157E+02 -.842E+02 -.180E+01 -.312E+01 0.368E+01 -.126E-04 -.102E-04 0.327E-04
0.583E+02 0.532E+02 0.537E+02 -.619E+02 -.561E+02 -.557E+02 0.350E+01 0.315E+01 0.251E+01 0.418E-05 -.163E-04 0.339E-04
-.769E+02 -.336E+02 0.274E+01 0.777E+02 0.345E+02 -.252E+01 -.234E+01 -.302E+01 -.109E+01 -.169E-04 -.192E-04 0.187E-04
-.808E+02 -.118E+01 0.849E+02 0.829E+02 0.476E+00 -.877E+02 -.375E+01 0.105E+01 0.527E+01 -.448E-04 -.321E-06 0.778E-04
-----------------------------------------------------------------------------------------------
0.208E+02 0.122E+02 -.278E+02 0.227E-12 0.160E-12 -.128E-12 -.208E+02 -.121E+02 0.278E+02 -.708E-03 -.510E-03 0.813E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.86389 8.50807 7.64873 2.760648 -1.601660 -0.229819
9.70709 8.76568 7.62893 -21.568671 14.877532 6.714522
8.33895 8.15585 8.91382 -0.057760 0.699864 -0.163129
8.24545 8.87365 6.34249 -0.184297 0.204715 0.239057
11.07222 10.23354 9.34000 -0.109475 2.991263 1.818007
11.50351 8.93652 9.88056 0.041805 -2.656580 0.256097
5.29920 9.98889 9.24067 2.897793 -0.996657 2.702193
3.85536 10.10614 9.13606 -2.509245 0.121077 -0.831374
11.11291 5.28068 5.05077 0.537672 -5.131117 -17.770307
11.29112 4.77191 7.31017 0.807545 -6.870015 3.228191
5.94020 6.00988 8.38930 1.077397 -0.852849 1.817476
6.36440 6.26807 6.10475 1.637842 -0.352624 -1.241138
5.97386 6.96105 7.31168 0.135177 0.808542 -0.100851
11.11691 5.42545 6.20233 0.007823 14.150242 16.853065
10.44758 10.18452 8.07117 -0.158398 0.996718 0.279969
6.04136 9.87227 8.01022 -1.056018 0.762823 0.091993
10.68450 7.97447 7.29292 20.969456 -16.658715 -9.547855
8.32090 8.83650 9.78912 -0.026720 -0.414052 0.124766
8.44127 7.10115 9.21944 -0.027760 0.128648 0.213804
8.15436 9.87628 5.93900 -0.174278 0.394091 -0.673906
8.29796 8.09966 5.54339 0.162493 0.549628 0.153545
10.35438 10.73225 10.11840 0.713797 -0.622976 -1.078554
11.98505 10.94493 9.37865 -1.129289 -0.655928 -0.687981
11.92719 8.94703 10.90477 -0.101409 0.390114 -0.269705
12.25285 8.45245 9.20834 -0.201319 0.190247 0.401910
10.61801 8.21879 9.92185 0.880531 0.574747 0.103311
5.57557 9.03808 9.85017 -0.487742 1.105774 -0.440293
5.71582 10.84103 9.90931 -0.251263 -0.842692 -1.212969
3.31515 10.14148 10.12637 0.700629 -0.037103 -0.601160
3.42923 9.24259 8.56409 0.117151 0.444390 0.253917
3.57834 11.03607 8.58707 -0.009276 -0.329797 0.152036
12.16397 4.95762 4.79345 0.391022 -0.586153 -1.907644
10.81075 6.05061 4.26339 -0.084760 -0.148528 0.973212
10.44046 4.40402 4.89845 0.018430 -0.353831 -1.084289
11.22092 5.08453 8.40001 -0.349446 0.909424 -1.427716
12.32835 4.31898 7.18346 0.001318 -0.641193 1.007964
10.56628 3.89862 7.20547 0.586376 0.012355 0.659872
5.98597 6.50110 9.40852 -0.188094 -0.235583 -0.836536
6.89333 5.34517 8.35457 -0.978106 0.587773 0.096419
5.09056 5.28513 8.43161 0.064560 0.488987 -0.434355
7.26785 5.57411 6.33226 -0.903843 0.601371 -0.294313
6.74916 6.97008 5.30795 -0.566377 -0.448800 0.620532
5.61441 5.61504 5.60496 -0.184910 0.277616 0.493375
11.80774 6.35487 6.45946 -1.559012 -2.183198 -0.869398
11.27836 7.79886 6.46571 -1.641997 0.352111 2.448060
-----------------------------------------------------------------------------------
total drift: -0.026684 0.004500 0.015983
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -234.1258233989 eV
energy without entropy= -234.1374535941 energy(sigma->0) = -234.12970013
d Force =-0.4374729E+01[-0.256E+02, 0.168E+02] d Energy =-0.2951983E+01-0.142E+01
d Force =-0.1975332E+03[-0.293E+03,-0.102E+03] d Ewald =-0.2106166E+03 0.131E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 2.951983 1 .order 4.374729 -16.849709 25.599167
(g-gl).g = 0.168E+02 g.g = 0.168E+02 gl.gl = 0.000E+00
g(Force) = 0.168E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.44664 (harmonic = 0.39694) maximal distance =0.26293201
next E = -240.967483 (d E = -3.88968)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1105272E+01 (-0.9873131E+02)
number of electron 103.9999995 magnetization
augmentation part 3.4929203 magnetization
free energy = -0.235231093420E+03 energy without entropy= -0.235252583002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.6675073E+01 (-0.8271909E+01)
number of electron 104.0000004 magnetization
augmentation part 3.6400871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6777
0.6777
free energy = -0.241906166754E+03 energy without entropy= -0.241917763628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.8548519E+00 (-0.2976752E+00)
number of electron 104.0000004 magnetization
augmentation part 3.5950774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0435
1.0435 1.0435
free energy = -0.241051314899E+03 energy without entropy= -0.241075255966E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2715690E+00 (-0.3129024E+00)
number of electron 104.0000002 magnetization
augmentation part 3.5138067 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1354
0.8592 1.2736 1.2736
free energy = -0.240779745872E+03 energy without entropy= -0.240791341712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.4482371E-02 (-0.3193438E-01)
number of electron 104.0000002 magnetization
augmentation part 3.5307293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3453
2.2748 1.0734 1.0734 0.9596
free energy = -0.240784228244E+03 energy without entropy= -0.240795834441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.2023783E-01 (-0.1479650E-01)
number of electron 104.0000002 magnetization
augmentation part 3.5232142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2565
2.2701 1.0136 1.0136 1.0889 0.8963
free energy = -0.240763990414E+03 energy without entropy= -0.240775586381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8397690E-02 (-0.8622823E-02)
number of electron 104.0000002 magnetization
augmentation part 3.5142386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
2.3670 1.0618 1.0618 1.1136 1.1136 0.6277
free energy = -0.240755592724E+03 energy without entropy= -0.240767188536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1576037E-02 (-0.1484703E-02)
number of electron 104.0000002 magnetization
augmentation part 3.5148977 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2182
2.3884 1.2873 1.2873 1.0015 0.8909 0.8360 0.8360
free energy = -0.240757168761E+03 energy without entropy= -0.240768764572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2266080E-04 (-0.6775519E-04)
number of electron 104.0000002 magnetization
augmentation part 3.5138242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
2.7387 2.0087 0.9624 0.9624 1.1959 0.7408 0.9647 0.9647
free energy = -0.240757146100E+03 energy without entropy= -0.240768741911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2356584E-03 (-0.2692435E-03)
number of electron 104.0000002 magnetization
augmentation part 3.5156622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
2.7123 2.2005 0.9621 0.9621 1.0372 1.0372 1.0934 0.8420 0.8420
free energy = -0.240757381758E+03 energy without entropy= -0.240768977569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3814053E-03 (-0.3487539E-04)
number of electron 104.0000002 magnetization
augmentation part 3.5156308 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3114
2.7619 2.1307 1.5648 0.9554 0.9554 1.0540 1.0540 1.0007 0.8819 0.7552
free energy = -0.240757763164E+03 energy without entropy= -0.240769358975E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 172
total energy-change (2. order) :-0.5118215E-03 (-0.6247946E-05)
number of electron 104.0000002 magnetization
augmentation part 3.5156305 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4295
3.5174 2.5435 1.8910 0.9779 0.9779 1.2547 1.0123 1.0123 0.8823 0.8823
0.7731
free energy = -0.240758274985E+03 energy without entropy= -0.240769870796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5301000E-03 (-0.8177025E-05)
number of electron 104.0000002 magnetization
augmentation part 3.5155043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
3.9849 2.5151 1.9279 1.4460 0.9645 0.9645 1.0503 1.0503 0.9830 0.9830
0.7894 0.7894
free energy = -0.240758805085E+03 energy without entropy= -0.240770400896E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.3195079E-03 (-0.1127573E-04)
number of electron 104.0000002 magnetization
augmentation part 3.5151879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5351
4.9613 2.6528 1.8342 1.8342 0.9651 0.9651 1.0455 1.0455 1.0687 1.0687
0.7724 0.8715 0.8715
free energy = -0.240759124593E+03 energy without entropy= -0.240770720404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.2012609E-03 (-0.1217352E-05)
number of electron 104.0000002 magnetization
augmentation part 3.5152063 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6056
5.6355 2.4101 2.3185 2.3185 0.9568 0.9568 1.0580 1.0580 1.0877 1.0877
1.0586 0.8051 0.8633 0.8633
free energy = -0.240759325854E+03 energy without entropy= -0.240770921665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1425172E-03 (-0.1100724E-05)
number of electron 104.0000002 magnetization
augmentation part 3.5152347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6707
6.3491 2.7565 2.3659 2.3659 1.3474 1.3474 0.9604 0.9604 1.0603 1.0603
1.0436 0.7952 0.8888 0.8797 0.8797
free energy = -0.240759468371E+03 energy without entropy= -0.240771064182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1097651E-03 (-0.5957283E-06)
number of electron 104.0000002 magnetization
augmentation part 3.5152316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7034
6.9485 3.0707 2.6139 1.9720 1.9720 0.9606 0.9606 1.0251 1.0251 1.1798
1.1798 0.9334 0.9334 0.8494 0.8494 0.7810
free energy = -0.240759578136E+03 energy without entropy= -0.240771173947E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4217207E-04 (-0.2937156E-06)
number of electron 104.0000002 magnetization
augmentation part 3.5152505 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7208
7.2280 3.2972 2.4729 1.8697 1.8697 1.5023 1.5023 0.9611 0.9611 1.0526
1.0526 1.0390 0.9218 0.9218 0.8004 0.9007 0.9007
free energy = -0.240759620308E+03 energy without entropy= -0.240771216119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 19) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2566570E-04 (-0.1444536E-06)
number of electron 104.0000002 magnetization
augmentation part 3.5152691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7773
7.7998 3.9289 2.5207 2.0905 2.0905 1.5367 1.5367 0.9610 0.9610 1.0566
1.0566 0.9977 0.9977 1.0510 0.7873 0.9190 0.8496 0.8496
free energy = -0.240759645974E+03 energy without entropy= -0.240771241785E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 20) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.1440369E-04 (-0.7631044E-07)
number of electron 104.0000002 magnetization
augmentation part 3.5152708 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8254
8.0525 4.6535 2.6238 2.3133 2.3133 1.3959 1.3959 1.2396 1.2396 0.9608
0.9608 1.0431 1.0431 1.0759 0.8924 0.8924 0.7939 0.9093 0.8826
free energy = -0.240759660378E+03 energy without entropy= -0.240771256189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 21) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.7617389E-05 (-0.3976800E-07)
number of electron 104.0000002 magnetization
augmentation part 3.5152708 magnetization
free energy = -0.240759667995E+03 energy without entropy= -0.240771263806E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.2784 2 -93.2822 3 -57.4258 4 -57.2590 5 -59.2558
6 -58.0140 7 -59.2969 8 -57.8834 9 -58.5229 10 -58.5173
11 -58.6140 12 -58.5270 13 -72.4875 14 -72.5185 15 -79.4744
16 -79.6880 17 -80.3695 18 -41.4308 19 -41.4732 20 -41.2723
21 -41.4028 22 -41.1160 23 -41.2194 24 -41.4969 25 -41.2770
26 -41.3610 27 -41.3912 28 -41.2216 29 -41.3415 30 -41.1025
31 -41.1446 32 -40.9999 33 -41.3548 34 -41.3542 35 -41.3466
36 -40.9834 37 -41.2423 38 -41.4539 39 -41.1474 40 -41.2714
41 -41.0771 42 -41.3817 43 -41.2239 44 -42.4386 45 -44.7802
E-fermi : -3.7512 XC(G=0): -1.1103 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0917 2.00000
2 -24.0815 2.00000
3 -23.7267 2.00000
4 -22.7044 2.00000
5 -21.4724 2.00000
6 -18.0431 2.00000
7 -18.0262 2.00000
8 -17.2420 2.00000
9 -17.1012 2.00000
10 -16.7410 2.00000
11 -15.5316 2.00000
12 -14.9674 2.00000
13 -14.6986 2.00000
14 -14.5134 2.00000
15 -14.3746 2.00000
16 -13.4524 2.00000
17 -12.0464 2.00000
18 -11.7433 2.00000
19 -11.2956 2.00000
20 -10.9873 2.00000
21 -10.8619 2.00000
22 -10.8140 2.00000
23 -10.7518 2.00000
24 -10.6468 2.00000
25 -10.4569 2.00000
26 -10.3024 2.00000
27 -10.2008 2.00000
28 -10.0549 2.00000
29 -9.6395 2.00000
30 -9.5299 2.00000
31 -9.3199 2.00000
32 -8.9704 2.00000
33 -8.9317 2.00000
34 -8.9208 2.00000
35 -8.6949 2.00000
36 -8.6511 2.00000
37 -8.5836 2.00000
38 -8.3612 2.00000
39 -8.3063 2.00000
40 -8.2692 2.00000
41 -8.0581 2.00000
42 -7.9151 2.00000
43 -7.5283 2.00000
44 -7.1581 2.00000
45 -6.7373 2.00000
46 -6.4379 2.00000
47 -6.2297 2.00000
48 -6.0106 2.00000
49 -5.9068 2.00000
50 -5.6695 2.00000
51 -4.7271 2.00000
52 -3.9196 2.00000
53 -0.9948 -0.00000
54 -0.3098 -0.00000
55 -0.1511 -0.00000
56 -0.0396 -0.00000
57 0.1204 -0.00000
58 0.2015 -0.00000
59 0.2348 -0.00000
60 0.4047 -0.00000
61 0.4484 -0.00000
62 0.5320 -0.00000
63 0.5992 -0.00000
64 0.7118 -0.00000
65 0.7412 -0.00000
66 0.7955 -0.00000
67 0.8577 -0.00000
68 0.9524 -0.00000
69 0.9943 -0.00000
70 1.0167 -0.00000
71 1.0812 -0.00000
72 1.1279 -0.00000
73 1.1898 -0.00000
74 1.2126 -0.00000
75 1.2457 -0.00000
76 1.2875 -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
19.565 27.304 0.004 0.002 -0.018 0.008 0.004 -0.033
27.304 38.109 0.006 0.003 -0.025 0.011 0.006 -0.046
0.004 0.006 4.339 0.000 -0.001 8.095 0.000 -0.001
0.002 0.003 0.000 4.339 -0.001 0.000 8.095 -0.001
-0.018 -0.025 -0.001 -0.001 4.340 -0.001 -0.001 8.096
0.008 0.011 8.095 0.000 -0.001 15.112 0.001 -0.002
0.004 0.006 0.000 8.095 -0.001 0.001 15.111 -0.003
-0.033 -0.046 -0.001 -0.001 8.096 -0.002 -0.003 15.113
total augmentation occupancy for first ion, spin component: 1
7.563 -3.469 0.443 0.031 0.064 -0.186 -0.015 -0.014
-3.469 1.788 -0.345 -0.041 0.119 0.131 0.015 -0.041
0.443 -0.345 4.057 0.175 -0.136 -1.207 -0.095 0.080
0.031 -0.041 0.175 3.203 -0.105 -0.095 -0.771 0.040
0.064 0.119 -0.136 -0.105 3.978 0.079 0.039 -1.148
-0.186 0.131 -1.207 -0.095 0.079 0.382 0.040 -0.036
-0.015 0.015 -0.095 -0.771 0.039 0.040 0.201 -0.016
-0.014 -0.041 0.080 0.040 -1.148 -0.036 -0.016 0.348
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2050.60732 3604.91107 2151.36131 -503.32621 1192.64527 -296.97713
Hartree 3217.76306 4659.87383 3167.43354 -450.88298 1038.85415 -228.85227
E(xc) -396.96600 -395.90204 -395.49757 0.11601 0.28736 -0.13093
Local -6341.46309 -9294.04888 -6322.99947 958.87462 -2222.76753 510.78406
n-local -149.57106 -150.83953 -143.19884 -0.33609 0.79811 -1.88855
augment 12.35365 11.99562 9.24135 -0.14973 -0.17260 0.99737
Kinetic 1585.26174 1552.31499 1522.40595 -12.62358 -7.95770 15.11371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.7009044 -2.3814741 -1.9402610 -8.3279531 1.6870645 -0.9537446
in kB -4.5220225 -0.8478986 -0.6908094 -2.9650795 0.6006614 -0.3395706
external PRESSURE = -2.0202435 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.695E+02 -.204E+02 0.266E+02 -.628E+02 0.190E+02 -.273E+02 -.678E+01 0.153E+01 0.602E+00 0.948E-04 -.135E-03 -.520E-04
0.420E+00 -.663E+02 0.240E+02 -.314E+01 0.637E+02 -.257E+02 0.323E+00 0.584E+01 0.251E+01 -.883E-04 0.155E-03 0.588E-05
0.130E+02 0.300E+02 -.151E+03 -.133E+02 -.290E+02 0.148E+03 0.291E+00 -.747E+00 0.290E+01 -.134E-04 -.367E-05 0.211E-04
0.162E+02 -.857E+02 0.174E+03 -.157E+02 0.853E+02 -.172E+03 -.537E+00 0.798E+00 -.257E+01 0.243E-04 -.490E-04 -.652E-04
-.122E+03 -.169E+03 -.140E+03 0.124E+03 0.170E+03 0.144E+03 -.226E+01 -.691E+00 -.471E+01 -.107E-03 -.402E-04 -.130E-03
-.153E+03 0.401E+02 -.166E+03 0.153E+03 -.404E+02 0.166E+03 -.104E+00 -.141E+00 0.202E+00 -.251E-04 -.989E-04 0.342E-04
0.858E+02 -.856E+02 -.165E+03 -.880E+02 0.861E+02 0.170E+03 0.305E+01 -.973E+00 -.469E+01 0.601E-04 -.757E-04 0.113E-03
0.212E+03 -.595E+02 -.439E+02 -.212E+03 0.594E+02 0.432E+02 -.526E-01 0.127E+00 0.385E+00 0.977E-05 -.325E-04 0.357E-04
-.602E+02 0.937E+02 0.238E+03 0.609E+02 -.960E+02 -.243E+03 -.145E+00 0.296E+00 0.249E+01 -.157E-05 0.140E-04 -.184E-03
-.935E+02 0.189E+03 -.123E+03 0.944E+02 -.192E+03 0.126E+03 -.541E+00 0.120E+01 -.281E+01 0.240E-04 -.924E-04 0.111E-04
0.113E+03 0.175E+03 -.131E+03 -.113E+03 -.177E+03 0.133E+03 0.590E-01 0.236E+01 -.182E+01 0.603E-04 0.111E-03 -.971E-04
0.751E+02 0.126E+03 0.187E+03 -.741E+02 -.128E+03 -.189E+03 -.785E+00 0.179E+01 0.253E+01 0.547E-05 0.910E-04 0.575E-05
0.228E+03 0.188E+02 0.505E+02 -.245E+03 -.652E+01 -.526E+02 0.187E+02 -.118E+02 0.236E+01 0.638E-04 0.482E-04 -.893E-04
-.573E+02 0.595E+02 0.521E+02 0.352E+02 -.444E+02 -.446E+02 0.234E+02 -.111E+02 -.473E+01 0.810E-04 -.122E-03 -.162E-03
-.931E+02 -.298E+03 0.125E+03 0.913E+02 0.321E+03 -.150E+03 0.141E+01 -.243E+02 0.254E+02 -.668E-04 -.238E-03 -.336E-04
0.974E+02 -.228E+03 0.129E+03 -.951E+02 0.251E+03 -.155E+03 -.182E+01 -.245E+02 0.262E+02 0.173E-03 -.168E-03 -.262E-04
-.187E+03 0.279E+02 0.327E+02 0.188E+03 -.584E+02 -.143E+02 0.108E+01 0.317E+02 -.189E+02 -.542E-04 0.414E-03 -.108E-03
0.673E+01 -.321E+02 -.809E+02 -.684E+01 0.353E+02 0.854E+02 0.168E+00 -.340E+01 -.416E+01 0.896E-05 -.154E-04 -.272E-05
-.564E+01 0.659E+02 -.518E+02 0.609E+01 -.711E+02 0.535E+02 -.479E+00 0.518E+01 -.139E+01 -.540E-05 0.130E-04 0.223E-05
0.751E+01 -.748E+02 0.580E+02 -.808E+01 0.803E+02 -.604E+02 0.443E+00 -.519E+01 0.191E+01 0.182E-04 -.512E-04 -.158E-04
-.422E+00 0.200E+02 0.807E+02 0.848E+00 -.234E+02 -.847E+02 -.237E+00 0.373E+01 0.380E+01 0.144E-05 0.116E-04 -.185E-04
0.208E+02 -.557E+02 -.670E+02 -.239E+02 0.577E+02 0.700E+02 0.333E+01 -.218E+01 -.345E+01 -.209E-04 -.115E-04 0.180E-04
-.728E+02 -.631E+02 -.167E+02 0.765E+02 0.661E+02 0.163E+02 -.428E+01 -.318E+01 -.136E+00 0.634E-05 -.639E-05 0.987E-06
-.470E+02 0.825E+00 -.796E+02 0.491E+02 -.567E+00 0.845E+02 -.211E+01 -.118E+00 -.500E+01 -.228E-05 -.488E-05 0.230E-04
-.822E+02 0.247E+02 0.382E+01 0.859E+02 -.270E+02 -.707E+01 -.369E+01 0.227E+01 0.338E+01 0.538E-06 -.895E-05 -.135E-05
0.112E+02 0.422E+02 -.512E+02 -.151E+02 -.455E+02 0.516E+02 0.421E+01 0.330E+01 -.233E+00 -.178E-04 -.876E-05 0.865E-05
0.129E+02 0.360E+02 -.688E+02 -.119E+02 -.400E+02 0.715E+02 -.118E+01 0.438E+01 -.269E+01 0.245E-04 -.213E-04 0.122E-04
-.568E+01 -.668E+02 -.597E+02 0.756E+01 0.705E+02 0.622E+02 -.182E+01 -.401E+01 -.301E+01 0.147E-04 -.116E-04 0.215E-04
0.581E+02 -.110E+02 -.617E+02 -.604E+02 0.111E+02 0.663E+02 0.255E+01 -.169E+00 -.472E+01 0.801E-05 -.106E-04 0.552E-05
0.666E+02 0.353E+02 0.228E+02 -.686E+02 -.394E+02 -.256E+02 0.196E+01 0.425E+01 0.284E+01 -.718E-06 -.173E-04 -.184E-06
0.496E+02 -.644E+02 0.242E+02 -.509E+02 0.689E+02 -.269E+02 0.124E+01 -.457E+01 0.273E+01 -.688E-05 0.998E-05 -.376E-05
-.756E+02 0.319E+02 0.453E+02 0.809E+02 -.339E+02 -.471E+02 -.498E+01 0.147E+01 0.899E+00 -.183E-04 0.186E-04 -.184E-04
0.151E+01 -.255E+02 0.780E+02 -.293E+01 0.290E+02 -.813E+02 0.142E+01 -.353E+01 0.371E+01 -.343E-05 0.156E-04 -.382E-04
0.282E+02 0.690E+02 0.423E+02 -.315E+02 -.735E+02 -.433E+02 0.332E+01 0.433E+01 0.587E+00 0.181E-05 0.166E-04 -.281E-04
-.180E+02 0.199E+02 -.743E+02 0.176E+02 -.179E+02 0.790E+02 0.319E+00 -.150E+01 -.520E+01 0.328E-05 -.201E-04 -.343E-05
-.790E+02 0.506E+02 -.633E+01 0.840E+02 -.530E+02 0.597E+01 -.482E+01 0.188E+01 0.832E+00 -.165E-04 0.791E-06 0.347E-06
0.257E+02 0.793E+02 -.787E+01 -.290E+02 -.833E+02 0.749E+01 0.348E+01 0.402E+01 0.615E+00 0.160E-04 0.706E-05 0.137E-05
0.243E+02 0.849E+01 -.793E+02 -.242E+02 -.612E+01 0.839E+02 -.189E+00 -.246E+01 -.485E+01 0.185E-04 0.157E-04 -.423E-05
-.268E+02 0.711E+02 -.210E+02 0.307E+02 -.739E+02 0.209E+02 -.427E+01 0.290E+01 0.314E+00 0.154E-04 0.241E-04 -.111E-04
0.693E+02 0.634E+02 -.173E+02 -.737E+02 -.668E+02 0.172E+02 0.427E+01 0.345E+01 -.101E+00 0.336E-06 0.162E-04 -.131E-04
-.272E+02 0.657E+02 0.181E+02 0.310E+02 -.686E+02 -.172E+02 -.401E+01 0.309E+01 -.117E+01 -.371E-05 0.243E-04 -.107E-04
0.539E+01 -.153E+02 0.808E+02 -.388E+01 0.187E+02 -.845E+02 -.180E+01 -.353E+01 0.381E+01 0.118E-04 0.475E-05 -.124E-04
0.599E+02 0.530E+02 0.530E+02 -.639E+02 -.561E+02 -.552E+02 0.384E+01 0.314E+01 0.239E+01 0.651E-05 0.187E-04 -.136E-04
-.916E+02 -.267E+02 0.979E+01 0.933E+02 0.274E+02 -.931E+01 -.339E+01 -.373E+01 -.109E+01 0.449E-04 0.524E-05 -.411E-04
-.841E+02 -.301E+02 0.860E+02 0.867E+02 0.315E+02 -.902E+02 -.426E+01 -.898E+00 0.566E+01 0.690E-04 0.457E-04 -.119E-03
-----------------------------------------------------------------------------------------------
-.243E+02 0.198E+02 -.216E+02 -.156E-12 -.107E-12 0.114E-12 0.243E+02 -.198E+02 0.216E+02 0.415E-03 -.162E-03 -.982E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.91460 8.48463 7.65383 -0.070271 0.130489 -0.123038
9.66079 8.71477 7.62469 -2.397876 3.229815 0.819593
8.34526 8.15811 8.91429 -0.016079 0.263824 -0.126830
8.24459 8.86150 6.34385 -0.025816 0.404591 0.122761
11.08339 10.26973 9.37953 -0.317772 0.517621 0.017560
11.50100 8.90492 9.88483 -0.014581 -0.439155 -0.076076
5.31833 9.98661 9.28383 0.802919 -0.440780 0.369131
3.82977 10.10694 9.13476 -0.457631 0.014670 -0.316118
11.10955 5.27992 5.02271 0.530160 -1.998990 -2.970424
11.29306 4.73965 7.33800 0.356536 -2.109637 0.076546
5.95544 5.98020 8.42172 0.266941 0.296580 0.007814
6.39222 6.24836 6.07506 0.222870 0.249860 0.205896
5.91586 6.95264 7.29825 1.301409 0.530112 0.281890
11.04701 5.65800 6.31131 1.368645 4.009357 2.758347
10.46095 10.23784 8.03549 -0.390846 -1.421983 0.679251
6.00635 9.94221 7.99186 0.549812 -1.540894 0.267427
10.74247 7.64872 7.20551 2.185805 1.182286 -0.489783
8.31806 8.83849 9.77454 0.054891 -0.231517 0.344219
8.44211 7.10543 9.20747 -0.029562 -0.017540 0.330241
8.15569 9.87212 5.95125 -0.124006 0.263918 -0.553554
8.29342 8.09630 5.55449 0.190258 0.324897 -0.122153
10.36572 10.72425 10.11519 0.175473 -0.154882 -0.515015
11.98435 10.93740 9.38814 -0.563832 -0.178913 -0.500006
11.92600 8.94806 10.90027 -0.024213 0.139997 -0.023674
12.24814 8.45745 9.21069 -0.011157 -0.020364 0.133284
10.62134 8.22787 9.91698 0.374764 0.087235 0.146861
5.57185 9.04677 9.83969 -0.161186 0.405436 -0.003546
5.70658 10.83424 9.90637 0.054526 -0.305048 -0.514803
3.32228 10.14099 10.11699 0.169469 -0.006096 -0.101714
3.43374 9.24733 8.56857 -0.040966 0.116289 0.029278
3.58104 11.03248 8.59032 -0.061127 -0.080677 0.004199
12.14903 4.96758 4.80663 0.273350 -0.497306 -0.935545
10.81372 6.04387 4.26905 -0.005946 -0.017365 0.389169
10.44585 4.40938 4.90180 -0.004456 -0.171602 -0.450962
11.22158 5.08017 8.39232 -0.142309 0.454502 -0.543078
12.31433 4.33171 7.17949 0.191977 -0.593167 0.480104
10.57248 3.90392 7.20723 0.213137 -0.039845 0.229555
5.98807 6.49912 9.39908 -0.131089 -0.092242 -0.185431
6.88344 5.35421 8.35012 -0.315477 0.124364 0.161977
5.09433 5.28905 8.43138 -0.051362 0.127661 -0.174545
7.25604 5.58256 6.33470 -0.231785 0.160438 -0.227471
6.75094 6.96782 5.31680 -0.291968 -0.183811 0.098880
5.61799 5.61867 5.60725 -0.162515 0.044956 0.158659
11.80216 6.46620 6.48390 -1.653318 -3.070315 -0.608981
11.34177 7.78549 6.40358 -1.585797 0.533233 1.450104
-----------------------------------------------------------------------------------
total drift: -0.013882 -0.000896 0.009339
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -240.7596679951 eV
energy without entropy= -240.7712638059 energy(sigma->0) = -240.76353327
d Force = 0.7171800E+01[ 0.178E+00, 0.142E+02] d Energy = 0.6633845E+01 0.538E+00
d Force = 0.1382965E+03[ 0.115E+03, 0.162E+03] d Ewald = 0.1396203E+03-0.132E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.2823133E+01 (-0.6403565E+02)
number of electron 104.0000005 magnetization
augmentation part 3.6724134 magnetization
free energy = -0.237936527057E+03 energy without entropy= -0.237951624586E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2385194E+01 (-0.2758389E+01)
number of electron 104.0000005 magnetization
augmentation part 3.7431706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7606
0.7606
free energy = -0.240321721395E+03 energy without entropy= -0.240333318483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.2581697E+00 (-0.1037039E+00)
number of electron 104.0000006 magnetization
augmentation part 3.6856307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
1.1361 1.1361
free energy = -0.240063551669E+03 energy without entropy= -0.240075147483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.7674009E-01 (-0.2485924E-01)
number of electron 104.0000006 magnetization
augmentation part 3.6639157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3029
1.7594 1.2162 0.9330
free energy = -0.239986811576E+03 energy without entropy= -0.239998407387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1059540E-01 (-0.7589789E-02)
number of electron 104.0000006 magnetization
augmentation part 3.6589453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3413
2.3189 1.0692 1.0692 0.9081
free energy = -0.239976216180E+03 energy without entropy= -0.239987811990E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.2183131E-02 (-0.2439294E-02)
number of electron 104.0000006 magnetization
augmentation part 3.6552609 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2881
2.3912 1.1735 1.1735 0.8512 0.8512
free energy = -0.239978399311E+03 energy without entropy= -0.239989995121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.8881874E-04 (-0.1730154E-03)
number of electron 104.0000006 magnetization
augmentation part 3.6552547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3777
2.5021 1.5152 1.4162 0.9569 0.9569 0.9187
free energy = -0.239978310492E+03 energy without entropy= -0.239989906303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.4874066E-03 (-0.1010324E-03)
number of electron 104.0000006 magnetization
augmentation part 3.6559052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3936
2.7033 1.9080 1.1580 1.0436 1.0436 0.9494 0.9494
free energy = -0.239978797898E+03 energy without entropy= -0.239990393709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.6850174E-03 (-0.3819964E-04)
number of electron 104.0000006 magnetization
augmentation part 3.6560038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3810
2.6878 1.9034 1.2703 1.2703 0.9120 1.0285 0.9877 0.9877
free energy = -0.239979482916E+03 energy without entropy= -0.239991078727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.6945450E-03 (-0.2316030E-04)
number of electron 104.0000006 magnetization
augmentation part 3.6559896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4808
2.8222 2.2999 1.5485 1.5485 0.9330 0.9475 0.9475 1.1400 1.1400
free energy = -0.239980177461E+03 energy without entropy= -0.239991773272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.1136325E-02 (-0.2542691E-04)
number of electron 104.0000006 magnetization
augmentation part 3.6561021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5963
4.1542 2.6330 1.7717 1.3348 1.0278 1.0278 1.1055 1.1055 0.9012 0.9012
free energy = -0.239981313786E+03 energy without entropy= -0.239992909597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) :-0.5680448E-03 (-0.1288401E-04)
number of electron 104.0000006 magnetization
augmentation part 3.6557933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6032
4.7639 2.5453 1.6644 1.6644 1.0985 0.9681 0.9681 0.9446 0.9446 1.0365
1.0365
free energy = -0.239981881831E+03 energy without entropy= -0.239993477642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2524903E-03 (-0.9430845E-05)
number of electron 104.0000006 magnetization
augmentation part 3.6558114 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6255
5.2566 2.4448 1.7791 1.5681 1.5681 1.0256 1.0256 0.8966 1.0196 1.0196
0.9510 0.9510
free energy = -0.239982134321E+03 energy without entropy= -0.239993730132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2345013E-03 (-0.1193315E-05)
number of electron 104.0000006 magnetization
augmentation part 3.6558533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7119
6.1333 2.5574 2.3298 1.8837 1.4483 0.9837 0.9837 1.1770 0.9410 0.9470
0.9470 0.9615 0.9615
free energy = -0.239982368823E+03 energy without entropy= -0.239993964633E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1918573E-03 (-0.1401867E-05)
number of electron 104.0000006 magnetization
augmentation part 3.6558916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7774
7.0341 3.0156 2.4127 1.6403 1.6403 1.0324 1.0324 1.2178 1.0593 1.0593
0.9270 0.9270 0.9429 0.9429
free energy = -0.239982560680E+03 energy without entropy= -0.239994156490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8639785E-04 (-0.5176318E-06)
number of electron 104.0000006 magnetization
augmentation part 3.6558402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8303
7.3991 3.3998 2.5755 1.7824 1.7824 1.0254 1.0254 1.3459 1.3459 1.0452
1.0452 0.9040 0.9040 0.9368 0.9368
free energy = -0.239982647078E+03 energy without entropy= -0.239994242888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5344112E-04 (-0.2389452E-06)
number of electron 104.0000006 magnetization
augmentation part 3.6558366 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8439
7.7240 3.8377 2.4807 2.0340 2.0340 1.0302 1.0302 1.1341 1.1341 1.2106
1.2106 0.9588 0.9455 0.9455 0.8960 0.8960
free energy = -0.239982700519E+03 energy without entropy= -0.239994296329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2045785E-04 (-0.8082783E-07)
number of electron 104.0000006 magnetization
augmentation part 3.6558360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9134
8.0322 4.3984 2.5838 2.5219 1.6533 1.6533 1.5594 1.0280 1.0280 1.2827
1.0440 1.0440 0.9376 0.9376 0.9486 0.9375 0.9375
free energy = -0.239982720977E+03 energy without entropy= -0.239994316787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1762534E-04 (-0.8323713E-07)
number of electron 104.0000006 magnetization
augmentation part 3.6558489 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8833
8.0214 4.6472 2.7356 2.4018 1.7485 1.7485 1.3348 1.3348 1.0213 1.0213
1.0273 1.0273 1.1089 1.1089 0.9264 0.9264 0.8797 0.8797
free energy = -0.239982738602E+03 energy without entropy= -0.239994334413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.3863872E-05 (-0.2185130E-07)
number of electron 104.0000006 magnetization
augmentation part 3.6558489 magnetization
free energy = -0.239982742466E+03 energy without entropy= -0.239994338277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.0717 2 -92.9238 3 -57.1232 4 -57.2056 5 -59.3384
6 -57.7469 7 -59.5021 8 -58.0436 9 -58.3821 10 -58.2020
11 -58.6325 12 -58.5468 13 -72.5630 14 -72.0247 15 -79.9183
16 -80.1061 17 -79.2978 18 -41.1294 19 -41.0843 20 -41.2130
21 -41.2488 22 -41.2990 23 -41.3291 24 -41.1944 25 -41.0111
26 -41.1682 27 -41.7212 28 -41.4995 29 -41.4278 30 -41.3278
31 -41.3556 32 -41.5342 33 -41.3719 34 -41.8870 35 -40.7695
36 -41.0020 37 -41.5558 38 -41.4398 39 -41.0397 40 -41.1133
41 -40.9694 42 -41.3812 43 -41.0446 44 -46.9079 45 -46.3471
E-fermi : -3.5862 XC(G=0): -1.1021 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0540 2.00000
2 -24.7900 2.00000
3 -24.3526 2.00000
4 -22.1565 2.00000
5 -21.7992 2.00000
6 -18.2013 2.00000
7 -17.9591 2.00000
8 -16.9840 2.00000
9 -16.7650 2.00000
10 -16.7239 2.00000
11 -15.6436 2.00000
12 -15.3642 2.00000
13 -14.9881 2.00000
14 -14.8521 2.00000
15 -14.6593 2.00000
16 -13.0248 2.00000
17 -12.3105 2.00000
18 -11.7331 2.00000
19 -11.3708 2.00000
20 -11.3422 2.00000
21 -11.0763 2.00000
22 -10.9772 2.00000
23 -10.4664 2.00000
24 -10.4347 2.00000
25 -10.3252 2.00000
26 -10.2131 2.00000
27 -10.0884 2.00000
28 -9.8947 2.00000
29 -9.8068 2.00000
30 -9.3219 2.00000
31 -9.2021 2.00000
32 -9.1256 2.00000
33 -9.0160 2.00000
34 -8.9509 2.00000
35 -8.6602 2.00000
36 -8.5705 2.00000
37 -8.4954 2.00000
38 -8.3924 2.00000
39 -8.3195 2.00000
40 -8.0600 2.00000
41 -7.9241 2.00000
42 -7.8066 2.00000
43 -7.4720 2.00000
44 -7.2061 2.00000
45 -7.0274 2.00000
46 -6.5974 2.00000
47 -6.1938 2.00000
48 -5.9746 2.00000
49 -5.8308 2.00000
50 -5.6720 2.00000
51 -4.6955 2.00000
52 -3.7546 2.00000
53 -0.4515 -0.00000
54 -0.1726 -0.00000
55 0.0194 -0.00000
56 0.0805 -0.00000
57 0.1594 -0.00000
58 0.3017 -0.00000
59 0.3778 -0.00000
60 0.4318 -0.00000
61 0.4591 -0.00000
62 0.6171 -0.00000
63 0.6394 -0.00000
64 0.7340 -0.00000
65 0.7833 -0.00000
66 0.8194 -0.00000
67 0.9027 -0.00000
68 0.9881 -0.00000
69 1.0219 -0.00000
70 1.0856 -0.00000
71 1.1212 -0.00000
72 1.1829 -0.00000
73 1.1972 -0.00000
74 1.2180 -0.00000
75 1.2906 -0.00000
76 1.3120 -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
19.557 27.292 0.007 -0.000 -0.021 0.013 -0.001 -0.038
27.292 38.092 0.010 -0.001 -0.029 0.018 -0.001 -0.053
0.007 0.010 4.345 0.001 -0.001 8.105 0.002 -0.003
-0.000 -0.001 0.001 4.342 -0.001 0.002 8.099 -0.002
-0.021 -0.029 -0.001 -0.001 4.343 -0.003 -0.002 8.102
0.013 0.018 8.105 0.002 -0.003 15.129 0.003 -0.005
-0.001 -0.001 0.002 8.099 -0.002 0.003 15.118 -0.004
-0.038 -0.053 -0.003 -0.002 8.102 -0.005 -0.004 15.123
total augmentation occupancy for first ion, spin component: 1
9.296 -4.519 1.131 0.298 -0.851 -0.469 -0.126 0.334
-4.519 2.388 -0.765 -0.196 0.657 0.304 0.079 -0.238
1.131 -0.765 5.449 0.569 -0.513 -1.730 -0.239 0.222
0.298 -0.196 0.569 3.359 -0.286 -0.239 -0.835 0.107
-0.851 0.657 -0.513 -0.286 4.520 0.221 0.106 -1.347
-0.469 0.304 -1.730 -0.239 0.221 0.575 0.093 -0.092
-0.126 0.079 -0.239 -0.835 0.106 0.093 0.225 -0.040
0.334 -0.238 0.222 0.107 -1.347 -0.092 -0.040 0.420
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2124.62426 3624.36867 2142.83992 -420.29125 1233.81426 -273.14670
Hartree 3267.45660 4663.25273 3197.66490 -421.84914 1059.03217 -214.17175
E(xc) -399.31591 -398.41832 -397.94357 0.05733 0.28481 -0.14452
Local -6454.55313 -9311.22897 -6347.15344 858.36793 -2278.72784 470.27414
n-local -155.70698 -154.11910 -148.82125 1.77526 2.85691 -0.36104
augment 12.94566 13.04605 9.95538 -0.34219 -0.68533 1.00886
Kinetic 1596.66358 1562.85114 1535.14647 -13.65954 -16.13668 15.05767
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.4275455 9.0656734 1.0018902 4.0584038 0.4383079 -1.4833320
in kB 0.5082625 3.2277370 0.3567124 1.4449517 0.1560549 -0.5281247
external PRESSURE = 1.3642373 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.581E+02 -.104E+02 0.377E+02 -.527E+02 0.988E+01 -.371E+02 -.331E+01 -.111E+01 -.752E+00 0.710E-04 -.243E-04 -.137E-05
0.227E+02 -.485E+02 0.388E+02 -.236E+02 0.466E+02 -.391E+02 0.404E+00 -.125E+01 -.671E+00 -.114E-03 0.840E-04 -.229E-04
0.116E+02 0.400E+02 -.151E+03 -.121E+02 -.395E+02 0.148E+03 0.551E-01 -.205E+00 0.379E+01 -.211E-04 0.489E-04 -.459E-04
0.161E+02 -.806E+02 0.181E+03 -.159E+02 0.797E+02 -.179E+03 -.957E+00 0.156E+01 -.292E+01 0.356E-04 0.743E-04 0.396E-04
-.131E+03 -.180E+03 -.150E+03 0.134E+03 0.180E+03 0.157E+03 -.281E+01 -.117E+01 -.558E+01 -.533E-04 0.192E-03 -.698E-05
-.158E+03 0.399E+02 -.172E+03 0.158E+03 -.402E+02 0.171E+03 -.241E-01 0.383E+00 0.802E+00 -.699E-04 0.911E-04 -.486E-04
0.952E+02 -.957E+02 -.164E+03 -.985E+02 0.966E+02 0.170E+03 0.292E+01 -.988E+00 -.546E+01 -.168E-03 0.620E-04 0.410E-04
0.208E+03 -.620E+02 -.422E+02 -.208E+03 0.619E+02 0.418E+02 0.373E+00 0.483E-01 0.620E+00 0.111E-03 0.294E-04 -.259E-04
-.536E+02 0.903E+02 0.204E+03 0.538E+02 -.902E+02 -.204E+03 0.471E+00 0.243E+01 0.372E+01 -.325E-05 -.242E-03 0.141E-04
-.836E+02 0.192E+03 -.109E+03 0.843E+02 -.194E+03 0.112E+03 0.307E+00 0.324E+01 -.155E+01 -.294E-04 -.240E-03 0.647E-05
0.120E+03 0.180E+03 -.131E+03 -.120E+03 -.183E+03 0.134E+03 0.121E+00 0.217E+01 -.170E+01 0.743E-05 -.110E-03 -.850E-05
0.798E+02 0.131E+03 0.192E+03 -.788E+02 -.133E+03 -.195E+03 -.676E+00 0.167E+01 0.231E+01 0.235E-04 -.124E-03 0.135E-04
0.217E+03 0.247E+02 0.502E+02 -.231E+03 -.127E+02 -.517E+02 0.138E+02 -.119E+02 0.134E+01 -.225E-04 -.132E-03 0.116E-04
-.550E+02 0.661E+02 0.670E+02 0.188E+02 -.660E+02 -.669E+02 0.232E+02 -.127E+02 -.434E+01 -.806E-04 -.339E-03 -.828E-04
-.981E+02 -.315E+03 0.116E+03 0.103E+03 0.338E+03 -.140E+03 -.430E+01 -.206E+02 0.255E+02 -.163E-03 0.416E-03 -.886E-04
0.112E+03 -.233E+03 0.118E+03 -.112E+03 0.258E+03 -.142E+03 -.148E+01 -.243E+02 0.243E+02 -.979E-04 0.113E-03 0.165E-03
-.199E+03 0.332E+02 0.437E+02 0.194E+03 -.501E+02 -.619E+01 0.535E+00 0.181E+02 -.291E+02 -.156E-03 0.610E-05 -.948E-04
0.656E+01 -.297E+02 -.826E+02 -.678E+01 0.325E+02 0.870E+02 0.950E-01 -.312E+01 -.414E+01 0.832E-06 0.216E-04 -.162E-04
-.649E+01 0.661E+02 -.520E+02 0.703E+01 -.704E+02 0.533E+02 -.430E+00 0.487E+01 -.144E+01 -.675E-06 -.172E-04 -.127E-04
0.800E+01 -.741E+02 0.603E+02 -.871E+01 0.793E+02 -.629E+02 0.442E+00 -.501E+01 0.206E+01 0.168E-04 0.189E-04 0.157E-04
-.152E+01 0.206E+02 0.808E+02 0.211E+01 -.235E+02 -.841E+02 -.244E+00 0.353E+01 0.367E+01 0.517E-05 0.622E-05 0.201E-04
0.205E+02 -.575E+02 -.691E+02 -.240E+02 0.599E+02 0.726E+02 0.342E+01 -.226E+01 -.370E+01 -.115E-04 0.250E-04 -.304E-04
-.740E+02 -.646E+02 -.164E+02 0.780E+02 0.678E+02 0.159E+02 -.442E+01 -.321E+01 -.169E+00 -.245E-04 0.257E-04 -.251E-04
-.471E+02 0.445E+00 -.798E+02 0.491E+02 -.120E+00 0.845E+02 -.205E+01 -.135E+00 -.491E+01 -.633E-05 0.167E-04 -.494E-05
-.837E+02 0.258E+02 0.250E+01 0.875E+02 -.281E+02 -.592E+01 -.376E+01 0.234E+01 0.343E+01 0.108E-04 -.316E-05 -.227E-04
0.113E+02 0.445E+02 -.526E+02 -.155E+02 -.481E+02 0.529E+02 0.432E+01 0.346E+01 -.287E+00 -.294E-04 -.753E-05 -.100E-04
0.146E+02 0.364E+02 -.716E+02 -.135E+02 -.413E+02 0.751E+02 -.117E+01 0.472E+01 -.302E+01 -.189E-04 0.409E-04 -.318E-04
-.450E+01 -.686E+02 -.591E+02 0.651E+01 0.727E+02 0.616E+02 -.175E+01 -.417E+01 -.307E+01 -.167E-04 -.277E-04 -.368E-04
0.573E+02 -.112E+02 -.615E+02 -.594E+02 0.113E+02 0.659E+02 0.244E+01 -.163E+00 -.468E+01 0.353E-04 0.907E-06 -.573E-04
0.668E+02 0.353E+02 0.228E+02 -.689E+02 -.398E+02 -.258E+02 0.201E+01 0.439E+01 0.287E+01 0.437E-04 0.562E-04 0.320E-04
0.490E+02 -.648E+02 0.241E+02 -.503E+02 0.696E+02 -.270E+02 0.127E+01 -.471E+01 0.274E+01 0.281E-04 -.491E-04 0.291E-04
-.760E+02 0.298E+02 0.421E+02 0.824E+02 -.318E+02 -.437E+02 -.571E+01 0.129E+01 0.617E+00 -.201E-05 -.541E-04 0.150E-04
0.337E+01 -.291E+02 0.718E+02 -.491E+01 0.330E+02 -.749E+02 0.165E+01 -.424E+01 0.305E+01 -.160E-07 -.419E-04 0.269E-04
0.318E+02 0.669E+02 0.369E+02 -.368E+02 -.728E+02 -.374E+02 0.421E+01 0.473E+01 0.118E+00 0.492E-07 -.578E-04 0.172E-04
-.163E+02 0.164E+02 -.718E+02 0.159E+02 -.149E+02 0.756E+02 0.432E+00 -.196E+01 -.460E+01 -.115E-04 -.404E-04 0.247E-05
-.792E+02 0.493E+02 -.701E+01 0.848E+02 -.520E+02 0.675E+01 -.522E+01 0.170E+01 0.714E+00 -.123E-04 -.376E-04 -.191E-04
0.291E+02 0.778E+02 -.722E+01 -.341E+02 -.832E+02 0.648E+01 0.423E+01 0.442E+01 0.557E+00 -.159E-04 -.454E-04 -.139E-04
0.252E+02 0.104E+02 -.802E+02 -.252E+02 -.801E+01 0.850E+02 -.145E+00 -.232E+01 -.498E+01 0.271E-05 -.222E-04 -.301E-04
-.263E+02 0.727E+02 -.219E+02 0.301E+02 -.755E+02 0.218E+02 -.416E+01 0.298E+01 0.188E+00 0.694E-06 -.255E-04 -.900E-05
0.685E+02 0.632E+02 -.171E+02 -.722E+02 -.659E+02 0.168E+02 0.394E+01 0.333E+01 -.189E+00 0.308E-04 -.642E-05 -.977E-05
-.277E+02 0.667E+02 0.200E+02 0.315E+02 -.696E+02 -.192E+02 -.397E+01 0.312E+01 -.990E+00 0.631E-05 -.319E-04 0.375E-05
0.547E+01 -.140E+02 0.824E+02 -.390E+01 0.174E+02 -.863E+02 -.178E+01 -.341E+01 0.399E+01 0.266E-05 -.254E-04 0.248E-04
0.590E+02 0.527E+02 0.525E+02 -.624E+02 -.552E+02 -.542E+02 0.349E+01 0.300E+01 0.233E+01 0.236E-04 -.134E-04 0.249E-04
-.100E+03 -.436E+02 0.882E+01 0.122E+03 0.641E+02 -.603E+01 -.964E+01 -.956E+01 -.130E+01 0.428E-04 -.162E-04 -.781E-05
-.864E+02 -.109E+02 0.107E+03 0.969E+02 0.101E+02 -.125E+03 -.659E+01 0.809E+00 0.108E+02 0.241E-04 -.763E-05 -.591E-04
-----------------------------------------------------------------------------------------------
-.957E+01 0.402E+02 -.987E+01 -.711E-13 -.693E-13 0.298E-12 0.958E+01 -.401E+02 0.989E+01 -.606E-03 -.414E-03 -.320E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.88674 8.50171 7.64605 2.080056 -1.642157 -0.171204
9.58060 8.87829 7.66193 -0.502971 -3.115767 -1.012149
8.34148 8.16832 8.90862 -0.411746 0.240727 0.490188
8.24390 8.88481 6.34845 -0.737185 0.691793 -0.532365
11.06428 10.27420 9.36091 0.302314 -0.445342 0.882823
11.50160 8.90156 9.87948 0.250322 0.056607 0.429336
5.34341 9.96882 9.27852 -0.368177 -0.110667 0.134731
3.82267 10.10718 9.12183 0.401717 -0.064787 0.143439
11.13394 5.19453 4.90902 0.656399 2.568686 2.812865
11.30740 4.66494 7.32765 1.085113 1.546608 1.144596
5.95942 6.00747 8.40617 0.165506 -0.494856 0.635624
6.38815 6.26873 6.09844 0.321218 -0.402755 -0.613886
6.00011 6.97950 7.31692 0.140957 0.045463 -0.090739
11.13998 5.71607 6.37625 -13.023684 -12.631972 -4.268683
10.43763 10.15071 8.08212 0.469635 2.861916 0.787293
6.04710 9.84183 8.01233 -1.012365 1.036465 0.539003
10.80784 7.85907 7.22733 -4.685349 1.284191 8.407372
8.32180 8.82758 9.79645 -0.123970 -0.306138 0.195481
8.44043 7.10258 9.22750 0.109520 0.568759 -0.112635
8.14972 9.88548 5.92150 -0.267633 0.194256 -0.554214
8.30381 8.11189 5.54381 0.342655 0.579255 0.421103
10.36769 10.72153 10.09466 -0.135849 0.061945 -0.163542
11.96050 10.93341 9.36204 -0.403355 0.004840 -0.654816
11.92554 8.95356 10.90146 -0.066837 0.189674 -0.173487
12.24997 8.45413 9.21525 0.008575 -0.028016 0.014093
10.63578 8.22717 9.92567 0.100219 -0.101396 0.065116
5.56676 9.05991 9.84467 -0.038609 -0.186799 0.450744
5.71345 10.82448 9.88573 0.252452 -0.133314 -0.526201
3.32606 10.14097 10.11722 0.277752 -0.016940 -0.294085
3.42977 9.25000 8.56763 -0.156152 -0.078893 -0.116403
3.57709 11.03078 8.58891 -0.084305 0.095573 -0.129146
12.16808 4.94136 4.76003 0.662097 -0.751892 -1.056199
10.81201 6.04643 4.28297 0.109968 -0.348279 -0.108243
10.44302 4.39939 4.88081 -0.768847 -1.219260 -0.360286
11.21515 5.10181 8.37279 0.070893 -0.431683 -0.799278
12.32943 4.30002 7.20203 0.445820 -1.017088 0.461646
10.57859 3.89962 7.21622 -0.740120 -0.932490 -0.183890
5.98142 6.49613 9.39575 -0.097289 0.038542 -0.112799
6.87475 5.35512 8.35925 -0.310003 0.173162 0.130187
5.09028 5.29261 8.42400 0.246695 0.630417 -0.397028
7.25188 5.58530 6.32375 -0.248398 0.193930 -0.184536
6.73754 6.96104 5.31670 -0.207558 -0.015225 0.054713
5.60926 5.61882 5.61293 0.047210 0.467579 0.601664
11.73396 6.27992 6.44580 11.916723 10.980080 1.484677
11.24266 7.81492 6.49624 3.926586 -0.034754 -7.670879
-----------------------------------------------------------------------------------
total drift: 0.004786 0.004254 0.019215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -239.9827424658 eV
energy without entropy= -239.9943382765 energy(sigma->0) = -239.98660774
d Force =-0.1642542E+01[-0.748E+01, 0.420E+01] d Energy =-0.7769255E+00-0.866E+00
d Force =-0.8537594E+02[-0.982E+02,-0.725E+02] d Ewald =-0.8495320E+02-0.423E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.776926 1 .order 1.642542 -4.195164 7.480248
(g-gl).g = 0.514E+01 g.g = 0.482E+01 gl.gl = 0.168E+02
g(Force) = 0.482E+01 g(Stress)= 0.000E+00 ortho =-0.322E+00
gamma = 0.30489
trial = 0.88933
opt step = 0.41810 (harmonic = 0.31955) maximal distance =0.09888909
next E = -241.835748 (d E = -1.07608)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 156
total energy-change (2. order) :-0.1373441E+01 (-0.1835333E+02)
number of electron 104.0000019 magnetization
augmentation part 3.5753392 magnetization
free energy = -0.241356179187E+03 energy without entropy= -0.241367774997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.4999993E+00 (-0.7320752E+00)
number of electron 104.0000021 magnetization
augmentation part 3.5885038 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
0.8248
free energy = -0.241856178498E+03 energy without entropy= -0.241867774309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.4299380E-01 (-0.2798744E-01)
number of electron 104.0000021 magnetization
augmentation part 3.5856172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
1.2321 1.2321
free energy = -0.241813184697E+03 energy without entropy= -0.241824780508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.1993049E-01 (-0.1269346E-01)
number of electron 104.0000021 magnetization
augmentation part 3.5708528 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
1.8652 1.0100 1.0100
free energy = -0.241793254204E+03 energy without entropy= -0.241804850015E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) : 0.2301140E-02 (-0.2259079E-02)
number of electron 104.0000021 magnetization
augmentation part 3.5724998 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
2.3896 1.0839 1.0839 0.9012
free energy = -0.241790953064E+03 energy without entropy= -0.241802548875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.5020241E-03 (-0.1354859E-02)
number of electron 104.0000021 magnetization
augmentation part 3.5763733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
2.3282 1.1250 1.1250 1.0884 1.0884
free energy = -0.241791455089E+03 energy without entropy= -0.241803050899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1555023E-03 (-0.1407771E-03)
number of electron 104.0000021 magnetization
augmentation part 3.5760474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4105
2.5670 1.5506 1.3434 0.8968 1.0526 1.0526
free energy = -0.241791610591E+03 energy without entropy= -0.241803206402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3679066E-03 (-0.5155897E-04)
number of electron 104.0000021 magnetization
augmentation part 3.5756979 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3796
2.6136 1.9300 0.9965 1.0482 1.0482 1.0105 1.0105
free energy = -0.241791978497E+03 energy without entropy= -0.241803574308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) :-0.2825015E-03 (-0.1611535E-04)
number of electron 104.0000021 magnetization
augmentation part 3.5758405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
2.6307 1.6450 1.0528 1.0528 1.2957 1.2957 0.9315 1.0058
free energy = -0.241792260999E+03 energy without entropy= -0.241803856810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.3438102E-03 (-0.8266053E-05)
number of electron 104.0000021 magnetization
augmentation part 3.5759206 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4378
2.5090 2.0818 2.0818 1.0591 1.0591 0.8785 1.0735 1.0985 1.0985
free energy = -0.241792604809E+03 energy without entropy= -0.241804200620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3978295E-03 (-0.5889085E-05)
number of electron 104.0000021 magnetization
augmentation part 3.5758840 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6071
4.3528 2.5506 1.4695 1.4695 1.0587 1.0587 1.1250 1.1250 0.9306 0.9306
free energy = -0.241793002639E+03 energy without entropy= -0.241804598449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2676826E-03 (-0.6060585E-05)
number of electron 104.0000021 magnetization
augmentation part 3.5758887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6215
4.9361 2.5597 1.5935 1.5935 1.0636 1.0636 1.1288 1.1288 0.8851 0.9417
0.9417
free energy = -0.241793270321E+03 energy without entropy= -0.241804866132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.1090363E-03 (-0.1359669E-05)
number of electron 104.0000021 magnetization
augmentation part 3.5758742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6609
5.2188 2.5182 1.7171 1.7171 1.0679 1.0679 1.2634 1.2634 1.1392 1.1392
0.8535 0.9653
free energy = -0.241793379357E+03 energy without entropy= -0.241804975168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.8694544E-04 (-0.6376840E-06)
number of electron 104.0000021 magnetization
augmentation part 3.5758791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7190
6.2069 2.4715 2.4715 1.4966 1.4966 1.0817 1.0817 1.1060 1.1060 0.9884
0.9884 0.9873 0.8639
free energy = -0.241793466303E+03 energy without entropy= -0.241805062114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.4425760E-04 (-0.2381815E-06)
number of electron 104.0000021 magnetization
augmentation part 3.5758766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8382
7.0474 3.2508 2.3908 1.7843 1.7843 1.0726 1.0726 1.2084 1.2084 1.0614
1.0614 0.9748 0.9748 0.8432
free energy = -0.241793510561E+03 energy without entropy= -0.241805106371E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 16) ---------------------------------------
eigenvalue-minimisations : 128
total energy-change (2. order) :-0.4051994E-04 (-0.3511774E-06)
number of electron 104.0000021 magnetization
augmentation part 3.5758745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8129
7.2322 3.5177 2.3931 1.8193 1.8193 1.1152 1.1152 1.0552 1.0552 1.0944
1.0944 1.1162 0.9601 0.9601 0.8453
free energy = -0.241793551080E+03 energy without entropy= -0.241805146891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9178194E-05 (-0.7570937E-07)
number of electron 104.0000021 magnetization
augmentation part 3.5758745 magnetization
free energy = -0.241793560259E+03 energy without entropy= -0.241805156069E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.1855 2 -93.1071 3 -57.2859 4 -57.2325 5 -59.2950
6 -57.8899 7 -59.3876 8 -57.9541 9 -58.4249 10 -58.3284
11 -58.6190 12 -58.5322 13 -72.5162 14 -72.1765 15 -79.6637
16 -79.8748 17 -79.8532 18 -41.2920 19 -41.2882 20 -41.2459
21 -41.3284 22 -41.1987 23 -41.2731 24 -41.3568 25 -41.1553
26 -41.2735 27 -41.5399 28 -41.3470 29 -41.3782 30 -41.2041
31 -41.2395 32 -41.2563 33 -41.3905 34 -41.5925 35 -41.0475
36 -40.9592 37 -41.3464 38 -41.4466 39 -41.0931 40 -41.1904
41 -41.0222 42 -41.3804 43 -41.1325 44 -43.4530 45 -45.2290
E-fermi : -3.6445 XC(G=0): -1.0993 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8979 2.00000
2 -24.4053 2.00000
3 -24.1497 2.00000
4 -22.2668 2.00000
5 -21.6252 2.00000
6 -18.1063 2.00000
7 -17.9830 2.00000
8 -17.0475 2.00000
9 -16.9551 2.00000
10 -16.7508 2.00000
11 -15.4548 2.00000
12 -15.1624 2.00000
13 -14.8002 2.00000
14 -14.6717 2.00000
15 -14.5293 2.00000
16 -13.2687 2.00000
17 -12.1639 2.00000
18 -11.6064 2.00000
19 -11.4553 2.00000
20 -11.1675 2.00000
21 -10.9447 2.00000
22 -10.8861 2.00000
23 -10.5304 2.00000
24 -10.4416 2.00000
25 -10.3086 2.00000
26 -10.2563 2.00000
27 -10.1785 2.00000
28 -10.0849 2.00000
29 -9.6936 2.00000
30 -9.4145 2.00000
31 -9.2299 2.00000
32 -9.0400 2.00000
33 -8.9756 2.00000
34 -8.7845 2.00000
35 -8.5964 2.00000
36 -8.5775 2.00000
37 -8.4863 2.00000
38 -8.4219 2.00000
39 -8.3046 2.00000
40 -8.2910 2.00000
41 -8.0580 2.00000
42 -7.9274 2.00000
43 -7.4986 2.00000
44 -7.3766 2.00000
45 -6.8701 2.00000
46 -6.4726 2.00000
47 -6.2351 2.00000
48 -6.0023 2.00000
49 -5.9322 2.00000
50 -5.7325 2.00000
51 -4.7072 2.00000
52 -3.8129 2.00000
53 -0.5825 -0.00000
54 -0.2312 -0.00000
55 -0.0356 -0.00000
56 0.0098 -0.00000
57 0.1636 -0.00000
58 0.2526 -0.00000
59 0.3123 -0.00000
60 0.4249 -0.00000
61 0.4480 -0.00000
62 0.5791 -0.00000
63 0.6243 -0.00000
64 0.7404 -0.00000
65 0.7676 -0.00000
66 0.8225 -0.00000
67 0.8607 -0.00000
68 0.9622 -0.00000
69 1.0284 -0.00000
70 1.0586 -0.00000
71 1.1239 -0.00000
72 1.1620 -0.00000
73 1.1933 -0.00000
74 1.2261 -0.00000
75 1.2848 -0.00000
76 1.3108 -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
19.560 27.297 0.005 0.001 -0.019 0.010 0.002 -0.035
27.297 38.099 0.007 0.001 -0.026 0.013 0.002 -0.049
0.005 0.007 4.341 0.000 -0.001 8.098 0.001 -0.001
0.001 0.001 0.000 4.340 -0.001 0.001 8.096 -0.002
-0.019 -0.026 -0.001 -0.001 4.341 -0.001 -0.002 8.098
0.010 0.013 8.098 0.001 -0.001 15.118 0.002 -0.003
0.002 0.002 0.001 8.096 -0.002 0.002 15.113 -0.003
-0.035 -0.049 -0.001 -0.002 8.098 -0.003 -0.003 15.117
total augmentation occupancy for first ion, spin component: 1
8.281 -3.904 0.718 0.130 -0.329 -0.300 -0.056 0.135
-3.904 2.035 -0.513 -0.097 0.350 0.200 0.039 -0.124
0.718 -0.513 4.653 0.339 -0.291 -1.430 -0.154 0.138
0.130 -0.097 0.339 3.258 -0.177 -0.154 -0.794 0.066
-0.329 0.350 -0.291 -0.177 4.211 0.137 0.066 -1.233
-0.300 0.200 -1.430 -0.154 0.137 0.464 0.062 -0.058
-0.056 0.039 -0.154 -0.794 0.066 0.062 0.210 -0.025
0.135 -0.124 0.138 0.066 -1.233 -0.058 -0.025 0.378
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2083.23758 3614.33552 2146.06014 -465.17189 1210.09138 -285.54151
Hartree 3240.24909 4662.01308 3181.02524 -437.49825 1048.52540 -221.56245
E(xc) -397.96746 -396.97134 -396.55079 0.10414 0.28963 -0.13191
Local -6392.97700 -9303.87998 -6333.32118 911.67928 -2248.35928 491.20880
n-local -152.55496 -152.72375 -145.79892 0.53945 1.71751 -1.26922
augment 12.68980 12.55269 9.60838 -0.18898 -0.38057 1.00891
Kinetic 1589.61163 1556.59736 1527.30632 -13.33842 -11.90111 15.37433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -8.3978528 1.2370534 -2.3573369 -3.8746765 -0.0170485 -0.9130481
in kB -2.9899665 0.4404398 -0.8393048 -1.3795375 -0.0060700 -0.3250811
external PRESSURE = -1.1296105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.644E+02 -.160E+02 0.314E+02 -.583E+02 0.150E+02 -.316E+02 -.535E+01 0.483E+00 0.797E-01 -.204E-03 0.114E-03 0.754E-04
0.964E+01 -.572E+02 0.306E+02 -.117E+02 0.550E+02 -.317E+02 0.924E+00 0.261E+01 0.122E+01 -.143E-03 -.414E-03 -.669E-04
0.126E+02 0.347E+02 -.151E+03 -.130E+02 -.340E+02 0.148E+03 0.184E+00 -.491E+00 0.330E+01 -.230E-03 -.502E-04 0.765E-04
0.163E+02 -.833E+02 0.178E+03 -.160E+02 0.827E+02 -.175E+03 -.736E+00 0.115E+01 -.272E+01 -.237E-03 -.997E-04 -.367E-04
-.126E+03 -.174E+03 -.145E+03 0.128E+03 0.175E+03 0.150E+03 -.252E+01 -.919E+00 -.513E+01 0.205E-03 -.146E-03 0.481E-03
-.155E+03 0.399E+02 -.169E+03 0.156E+03 -.402E+02 0.168E+03 -.694E-01 0.966E-01 0.481E+00 0.702E-04 -.520E-04 0.200E-03
0.903E+02 -.903E+02 -.165E+03 -.931E+02 0.910E+02 0.170E+03 0.298E+01 -.980E+00 -.504E+01 0.697E-04 -.863E-04 -.178E-03
0.210E+03 -.607E+02 -.431E+02 -.210E+03 0.606E+02 0.426E+02 0.145E+00 0.915E-01 0.497E+00 0.606E-04 -.128E-03 -.333E-04
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0.116E+03 0.177E+03 -.131E+03 -.116E+03 -.180E+03 0.134E+03 0.752E-01 0.228E+01 -.177E+01 -.172E-03 0.222E-04 0.126E-03
0.772E+02 0.129E+03 0.189E+03 -.762E+02 -.130E+03 -.192E+03 -.753E+00 0.174E+01 0.243E+01 -.130E-03 0.125E-04 -.169E-03
0.223E+03 0.214E+02 0.504E+02 -.239E+03 -.914E+01 -.522E+02 0.165E+02 -.119E+02 0.190E+01 -.240E-03 -.193E-04 -.425E-04
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-.952E+02 -.306E+03 0.121E+03 0.960E+02 0.329E+03 -.146E+03 -.109E+01 -.231E+02 0.255E+02 -.471E-04 -.930E-04 0.170E-03
0.104E+03 -.230E+03 0.124E+03 -.103E+03 0.254E+03 -.149E+03 -.165E+01 -.245E+02 0.254E+02 -.277E-03 0.126E-03 -.178E-05
-.193E+03 0.312E+02 0.381E+02 0.191E+03 -.565E+02 -.116E+02 0.140E+01 0.261E+02 -.240E+02 -.225E-03 -.164E-03 0.155E-03
0.666E+01 -.310E+02 -.817E+02 -.682E+01 0.340E+02 0.861E+02 0.133E+00 -.327E+01 -.416E+01 -.673E-04 -.285E-04 0.137E-04
-.604E+01 0.660E+02 -.519E+02 0.653E+01 -.708E+02 0.534E+02 -.456E+00 0.503E+01 -.142E+01 -.534E-04 0.256E-04 0.122E-04
0.775E+01 -.745E+02 0.591E+02 -.839E+01 0.799E+02 -.616E+02 0.443E+00 -.511E+01 0.198E+01 -.591E-04 -.421E-04 -.436E-05
-.926E+00 0.203E+02 0.808E+02 0.143E+01 -.234E+02 -.844E+02 -.241E+00 0.364E+01 0.374E+01 -.485E-04 -.198E-04 -.219E-04
0.206E+02 -.565E+02 -.680E+02 -.240E+02 0.587E+02 0.712E+02 0.337E+01 -.222E+01 -.357E+01 -.511E-05 -.220E-04 0.554E-04
-.734E+02 -.638E+02 -.166E+02 0.772E+02 0.669E+02 0.162E+02 -.434E+01 -.319E+01 -.152E+00 0.447E-04 -.153E-04 0.537E-04
-.471E+02 0.642E+00 -.797E+02 0.491E+02 -.352E+00 0.845E+02 -.208E+01 -.126E+00 -.496E+01 0.165E-04 -.128E-04 0.297E-04
-.829E+02 0.252E+02 0.321E+01 0.866E+02 -.275E+02 -.653E+01 -.372E+01 0.230E+01 0.340E+01 0.321E-05 0.518E-05 0.563E-04
0.113E+02 0.433E+02 -.519E+02 -.153E+02 -.467E+02 0.523E+02 0.426E+01 0.337E+01 -.258E+00 0.173E-04 0.126E-04 0.344E-04
0.137E+02 0.362E+02 -.702E+02 -.126E+02 -.406E+02 0.732E+02 -.118E+01 0.454E+01 -.284E+01 -.105E-04 -.215E-04 -.434E-05
-.513E+01 -.677E+02 -.594E+02 0.707E+01 0.716E+02 0.620E+02 -.179E+01 -.408E+01 -.304E+01 -.109E-04 -.400E-04 -.907E-05
0.577E+02 -.111E+02 -.616E+02 -.600E+02 0.112E+02 0.661E+02 0.250E+01 -.166E+00 -.470E+01 0.349E-04 -.260E-04 -.118E-04
0.667E+02 0.353E+02 0.228E+02 -.687E+02 -.396E+02 -.257E+02 0.199E+01 0.432E+01 0.286E+01 0.247E-04 -.399E-04 -.149E-04
0.493E+02 -.646E+02 0.242E+02 -.507E+02 0.693E+02 -.269E+02 0.125E+01 -.463E+01 0.273E+01 0.284E-04 -.538E-04 0.359E-05
-.758E+02 0.310E+02 0.438E+02 0.816E+02 -.330E+02 -.456E+02 -.534E+01 0.140E+01 0.774E+00 0.318E-04 0.648E-04 -.371E-04
0.247E+01 -.273E+02 0.752E+02 -.397E+01 0.311E+02 -.786E+02 0.155E+01 -.391E+01 0.345E+01 -.275E-04 0.543E-04 -.705E-04
0.299E+02 0.681E+02 0.398E+02 -.340E+02 -.733E+02 -.406E+02 0.374E+01 0.455E+01 0.390E+00 -.401E-04 0.698E-04 -.470E-04
-.172E+02 0.182E+02 -.732E+02 0.168E+02 -.164E+02 0.774E+02 0.378E+00 -.173E+01 -.493E+01 0.115E-04 0.505E-04 0.529E-04
-.791E+02 0.500E+02 -.663E+01 0.844E+02 -.526E+02 0.633E+01 -.500E+01 0.180E+01 0.783E+00 0.802E-04 0.376E-04 0.218E-04
0.273E+02 0.786E+02 -.754E+01 -.313E+02 -.833E+02 0.699E+01 0.382E+01 0.421E+01 0.593E+00 -.225E-04 0.389E-04 0.128E-04
0.247E+02 0.937E+01 -.797E+02 -.247E+02 -.700E+01 0.845E+02 -.168E+00 -.239E+01 -.491E+01 -.321E-04 0.176E-04 0.193E-04
-.266E+02 0.718E+02 -.215E+02 0.305E+02 -.746E+02 0.213E+02 -.422E+01 0.294E+01 0.254E+00 -.523E-04 0.470E-04 0.154E-04
0.690E+02 0.633E+02 -.172E+02 -.730E+02 -.664E+02 0.171E+02 0.411E+01 0.339E+01 -.143E+00 -.202E-04 0.472E-04 0.106E-04
-.275E+02 0.662E+02 0.190E+02 0.312E+02 -.691E+02 -.181E+02 -.400E+01 0.311E+01 -.108E+01 -.626E-04 0.487E-04 -.244E-04
0.542E+01 -.147E+02 0.816E+02 -.388E+01 0.181E+02 -.854E+02 -.179E+01 -.348E+01 0.390E+01 -.320E-04 -.600E-05 -.181E-04
0.595E+02 0.529E+02 0.528E+02 -.632E+02 -.557E+02 -.548E+02 0.367E+01 0.308E+01 0.237E+01 -.729E-05 0.376E-04 -.955E-05
-.950E+02 -.348E+02 0.856E+01 0.102E+03 0.414E+02 -.711E+01 -.555E+01 -.589E+01 -.128E+01 0.209E-04 0.101E-03 0.518E-05
-.864E+02 -.226E+02 0.958E+02 0.924E+02 0.238E+02 -.105E+03 -.543E+01 -.395E+00 0.784E+01 -.103E-03 0.626E-05 0.136E-03
-----------------------------------------------------------------------------------------------
-.196E+02 0.284E+02 -.164E+02 -.711E-13 0.217E-12 0.171E-12 0.196E+02 -.285E+02 0.164E+02 -.206E-02 0.645E-04 0.752E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.90150 8.49266 7.65017 0.793740 -0.548914 -0.073562
9.62309 8.79165 7.64220 -1.115861 0.440161 0.058938
8.34348 8.16291 8.91162 -0.201126 0.242143 0.163362
8.24427 8.87246 6.34601 -0.360852 0.543174 -0.180061
11.07441 10.27183 9.37078 -0.053589 0.027995 0.401434
11.50128 8.90334 9.88231 0.107175 -0.205714 0.159834
5.33012 9.97825 9.28133 0.230113 -0.302131 0.272794
3.82643 10.10705 9.12868 -0.037191 -0.021979 -0.098596
11.12102 5.23978 4.96926 0.529697 0.325335 0.671068
11.29980 4.70453 7.33314 0.644842 -0.534623 0.622066
5.95731 5.99302 8.41441 0.208015 -0.075380 0.291072
6.39031 6.25794 6.08605 0.251060 -0.058009 -0.168491
5.95547 6.96527 7.30703 0.770146 0.347357 0.116710
11.09072 5.68530 6.34184 -2.029301 -0.941258 -1.186907
10.44998 10.19688 8.05741 -0.242676 0.249789 0.559514
6.02551 9.89502 8.00149 -0.044402 -0.529406 0.303665
10.77321 7.74761 7.21577 -0.638623 0.819854 2.511876
8.31982 8.83336 9.78484 -0.029282 -0.267285 0.271577
8.44132 7.10409 9.21689 0.035352 0.266000 0.118893
8.15288 9.87840 5.93726 -0.192276 0.233975 -0.553342
8.29830 8.10363 5.54947 0.263108 0.447173 0.139348
10.36665 10.72297 10.10554 0.031428 -0.054925 -0.353245
11.97314 10.93553 9.37587 -0.489473 -0.092652 -0.573103
11.92578 8.95064 10.90083 -0.045028 0.163463 -0.095709
12.24900 8.45589 9.21284 -0.002632 -0.024258 0.078895
10.62813 8.22754 9.92106 0.249545 -0.001364 0.108738
5.56946 9.05294 9.84203 -0.103665 0.135128 0.202632
5.70981 10.82965 9.89667 0.147175 -0.223612 -0.518236
3.32406 10.14098 10.11710 0.221161 -0.010707 -0.192406
3.43187 9.24858 8.56813 -0.093770 0.026102 -0.038681
3.57918 11.03168 8.58966 -0.070952 0.000874 -0.058312
12.15799 4.95525 4.78472 0.416969 -0.621872 -1.015313
10.81291 6.04508 4.27559 0.043415 -0.143627 0.122768
10.44452 4.40469 4.89193 -0.318096 -0.634655 -0.434677
11.21856 5.09034 8.38313 -0.035791 0.049863 -0.672524
12.32143 4.31681 7.19009 0.322605 -0.811261 0.487008
10.57535 3.90190 7.21146 -0.182220 -0.431541 0.044468
5.98494 6.49771 9.39752 -0.114623 -0.028713 -0.148561
6.87935 5.35464 8.35441 -0.308035 0.145292 0.147412
5.09243 5.29073 8.42791 0.097077 0.368625 -0.277315
7.25408 5.58385 6.32955 -0.234859 0.174818 -0.206914
6.74464 6.96463 5.31676 -0.250310 -0.101873 0.076144
5.61389 5.61874 5.60992 -0.054686 0.248907 0.369452
11.77009 6.37862 6.46599 1.318566 0.634499 0.174441
11.29518 7.79932 6.44714 0.568128 0.775233 -1.628153
-----------------------------------------------------------------------------------
total drift: -0.025659 -0.003034 0.019267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -241.7935602587 eV
energy without entropy= -241.8051560694 energy(sigma->0) = -241.79742553
d Force = 0.1991033E+01[ 0.185E-01, 0.396E+01] d Energy = 0.1810818E+01 0.180E+00
d Force = 0.4827946E+02[ 0.445E+02, 0.521E+02] d Ewald = 0.4819953E+02 0.799E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) : 0.1774318E-01 (-0.2182025E+02)
number of electron 104.0000035 magnetization
augmentation part 3.5718389 magnetization
free energy = -0.241775807896E+03 energy without entropy= -0.241787403709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.5497598E+00 (-0.6442456E+00)
number of electron 104.0000035 magnetization
augmentation part 3.5832082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
0.8136
free energy = -0.242325567663E+03 energy without entropy= -0.242337163562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.4837075E-01 (-0.1649204E-01)
number of electron 104.0000035 magnetization
augmentation part 3.5743438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3158
1.1010 1.5306
free energy = -0.242277196911E+03 energy without entropy= -0.242288796788E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) : 0.1161556E-01 (-0.1057163E-01)
number of electron 104.0000035 magnetization
augmentation part 3.5653967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
1.9579 0.9729 0.9729
free energy = -0.242265581348E+03 energy without entropy= -0.242277190637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.2463164E-02 (-0.2274576E-02)
number of electron 104.0000035 magnetization
augmentation part 3.5672210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3608
2.3607 1.1400 1.1400 0.8024
free energy = -0.242268044511E+03 energy without entropy= -0.242279649102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3901216E-03 (-0.4571480E-03)
number of electron 104.0000035 magnetization
augmentation part 3.5684158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2994
2.2565 1.1058 1.1058 1.0144 1.0144
free energy = -0.242268434633E+03 energy without entropy= -0.242280036992E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 208
total energy-change (2. order) : 0.8105754E-04 (-0.6624466E-04)
number of electron 104.0000035 magnetization
augmentation part 3.5685330 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
2.5538 1.5758 1.0982 1.0982 1.1045 0.8005
free energy = -0.242268353575E+03 energy without entropy= -0.242279955273E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1754549E-03 (-0.4508862E-04)
number of electron 104.0000035 magnetization
augmentation part 3.5682333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3316
2.5673 1.5114 1.5114 0.9446 0.8636 0.9614 0.9614
free energy = -0.242268529030E+03 energy without entropy= -0.242280130413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) :-0.1207513E-03 (-0.1357594E-04)
number of electron 104.0000035 magnetization
augmentation part 3.5683128 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.5499 1.7547 1.0341 1.0341 0.7890 1.2257 1.0917 1.0917
free energy = -0.242268649782E+03 energy without entropy= -0.242280251169E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) :-0.2104685E-03 (-0.5195533E-05)
number of electron 104.0000035 magnetization
augmentation part 3.5683784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4039
2.8305 2.2415 1.4122 1.4122 0.9791 0.9791 1.0591 0.8490 0.8721
free energy = -0.242268860250E+03 energy without entropy= -0.242280461382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.2879785E-03 (-0.3267920E-05)
number of electron 104.0000035 magnetization
augmentation part 3.5683873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5183
3.7716 2.5303 1.6854 1.0245 1.0245 1.2682 1.0690 1.0690 0.8704 0.8704
free energy = -0.242269148229E+03 energy without entropy= -0.242280749094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.2266739E-03 (-0.4882160E-05)
number of electron 104.0000035 magnetization
augmentation part 3.5682990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4952
4.2364 2.5306 1.6289 1.0394 1.0394 1.2868 1.0851 1.0851 0.8793 0.8793
0.7568
free energy = -0.242269374903E+03 energy without entropy= -0.242280975746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.9083645E-04 (-0.9440081E-06)
number of electron 104.0000035 magnetization
augmentation part 3.5682926 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5999
4.7979 2.6158 1.9089 1.0434 1.0434 1.2167 1.2167 1.2846 1.2846 1.1105
0.8325 0.8440
free energy = -0.242269465739E+03 energy without entropy= -0.242281066637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.1058678E-03 (-0.6370507E-06)
number of electron 104.0000035 magnetization
augmentation part 3.5683012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6622
5.8316 2.6609 2.3263 1.5598 1.0783 1.0783 1.1087 1.1087 1.1971 0.9816
0.9816 0.8086 0.8877
free energy = -0.242269571607E+03 energy without entropy= -0.242281172520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.4354369E-04 (-0.1795059E-06)
number of electron 104.0000035 magnetization
augmentation part 3.5682978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7451
6.6716 2.8268 2.4328 1.6216 1.6216 1.0668 1.0668 1.1698 1.1698 1.0700
1.0700 0.9698 0.8667 0.8078
free energy = -0.242269615150E+03 energy without entropy= -0.242281216065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 16) ---------------------------------------
eigenvalue-minimisations : 116
total energy-change (2. order) :-0.4277890E-04 (-0.3055546E-06)
number of electron 104.0000035 magnetization
augmentation part 3.5682881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7807
7.1355 3.3568 2.4975 1.7764 1.7764 1.0890 1.0890 1.1356 1.1356 1.0331
1.0331 0.8185 0.9726 0.9726 0.8888
free energy = -0.242269657929E+03 energy without entropy= -0.242281258842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 17) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.1520448E-04 (-0.9468358E-07)
number of electron 104.0000035 magnetization
augmentation part 3.5682937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8126
7.5109 3.8732 2.5198 2.0799 1.4213 1.4213 1.1629 1.1629 1.1428 1.1428
1.0277 1.0277 0.9561 0.8697 0.8697 0.8125
free energy = -0.242269673134E+03 energy without entropy= -0.242281274065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 18) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.8315888E-05 (-0.1048396E-06)
number of electron 104.0000035 magnetization
augmentation part 3.5682937 magnetization
free energy = -0.242269681450E+03 energy without entropy= -0.242281282391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.0392 2 -92.8940 3 -57.1304 4 -57.2827 5 -59.1613
6 -57.6625 7 -59.3095 8 -57.9124 9 -58.4615 10 -58.3377
11 -58.6218 12 -58.5343 13 -72.5330 14 -72.2608 15 -79.6127
16 -79.8209 17 -79.3698 18 -41.2629 19 -41.1723 20 -41.3662
21 -41.4062 22 -41.3685 23 -41.3310 24 -41.2181 25 -40.9884
26 -41.1698 27 -41.7276 28 -41.4649 29 -41.3645 30 -41.2201
31 -41.2345 32 -41.2806 33 -41.3372 34 -41.2565 35 -41.2597
36 -41.2910 37 -41.3327 38 -41.5929 39 -41.2794 40 -41.2430
41 -41.1914 42 -41.5304 43 -41.1651 44 -42.9233 45 -43.5701
E-fermi : -4.0363 XC(G=0): -1.1054 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6091 2.00000
2 -24.4579 2.00000
3 -23.5784 2.00000
4 -21.9892 2.00000
5 -21.6870 2.00000
6 -18.0335 2.00000
7 -17.8494 2.00000
8 -17.1139 2.00000
9 -16.8723 2.00000
10 -16.8510 2.00000
11 -15.5103 2.00000
12 -15.0085 2.00000
13 -14.8880 2.00000
14 -14.7227 2.00000
15 -14.6483 2.00000
16 -12.5989 2.00000
17 -12.1643 2.00000
18 -11.5804 2.00000
19 -11.3531 2.00000
20 -11.2366 2.00000
21 -10.9943 2.00000
22 -10.9047 2.00000
23 -10.5573 2.00000
24 -10.4106 2.00000
25 -10.4044 2.00000
26 -10.2987 2.00000
27 -10.0231 2.00000
28 -9.9409 2.00000
29 -9.6253 2.00000
30 -9.4095 2.00000
31 -9.1506 2.00000
32 -9.1232 2.00000
33 -8.9726 2.00000
34 -8.6524 2.00000
35 -8.5904 2.00000
36 -8.5445 2.00000
37 -8.4327 2.00000
38 -8.4050 2.00000
39 -8.3344 2.00000
40 -8.1861 2.00000
41 -8.0970 2.00000
42 -7.8840 2.00000
43 -7.3326 2.00000
44 -7.1074 2.00000
45 -6.8922 2.00000
46 -6.4171 2.00000
47 -6.2844 2.00000
48 -6.0561 2.00000
49 -5.7050 2.00000
50 -5.6060 2.00000
51 -4.7347 2.00001
52 -4.2047 1.99999
53 -0.6284 -0.00000
54 -0.2550 -0.00000
55 -0.0139 -0.00000
56 0.0531 -0.00000
57 0.1535 -0.00000
58 0.2707 -0.00000
59 0.3030 -0.00000
60 0.4358 -0.00000
61 0.4580 -0.00000
62 0.6185 -0.00000
63 0.6390 -0.00000
64 0.7164 -0.00000
65 0.7731 -0.00000
66 0.8348 -0.00000
67 0.9083 -0.00000
68 0.9700 -0.00000
69 1.0277 -0.00000
70 1.0600 -0.00000
71 1.0884 -0.00000
72 1.1651 -0.00000
73 1.2024 -0.00000
74 1.2157 -0.00000
75 1.2772 -0.00000
76 1.3145 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
19.553 27.286 0.005 -0.002 -0.016 0.009 -0.003 -0.030
27.286 38.084 0.007 -0.002 -0.023 0.013 -0.005 -0.042
0.005 0.007 4.343 0.001 -0.001 8.102 0.001 -0.001
-0.002 -0.002 0.001 4.341 -0.001 0.001 8.098 -0.002
-0.016 -0.023 -0.001 -0.001 4.343 -0.001 -0.002 8.102
0.009 0.013 8.102 0.001 -0.001 15.124 0.002 -0.002
-0.003 -0.005 0.001 8.098 -0.002 0.002 15.116 -0.003
-0.030 -0.042 -0.001 -0.002 8.102 -0.002 -0.003 15.123
total augmentation occupancy for first ion, spin component: 1
9.157 -4.420 0.641 0.165 -0.542 -0.276 -0.075 0.218
-4.420 2.319 -0.469 -0.112 0.466 0.189 0.049 -0.168
0.641 -0.469 5.160 0.439 -0.207 -1.615 -0.192 0.110
0.165 -0.112 0.439 3.481 -0.191 -0.192 -0.875 0.074
-0.542 0.466 -0.207 -0.191 4.560 0.109 0.074 -1.363
-0.276 0.189 -1.615 -0.192 0.109 0.529 0.076 -0.051
-0.075 0.049 -0.192 -0.875 0.074 0.076 0.236 -0.029
0.218 -0.168 0.110 0.074 -1.363 -0.051 -0.029 0.425
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2117.65058 3584.24100 2166.65434 -437.48125 1226.64201 -246.50648
Hartree 3259.94995 4651.42457 3202.46848 -419.44590 1054.02395 -200.14259
E(xc) -398.24372 -397.38443 -396.84524 0.06619 0.33197 -0.12849
Local -6445.68214 -9266.84685 -6376.25518 864.24377 -2266.71691 433.91068
n-local -151.39691 -151.66106 -144.54223 1.61915 1.56800 -0.83884
augment 12.53357 12.70342 9.51495 -0.14940 -0.46693 0.81534
Kinetic 1588.95642 1560.48687 1527.52337 -12.07225 -13.45136 13.92530
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.9187732 2.2769973 -2.1680356 -3.2196833 1.9307252 1.0349170
in kB -2.4633559 0.8107008 -0.7719061 -1.1463341 0.6874142 0.3684713
external PRESSURE = -0.8081871 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.602E+02 -.159E+02 0.357E+02 -.552E+02 0.147E+02 -.351E+02 -.438E+01 0.843E+00 -.382E+00 -.770E-04 0.304E-03 0.132E-04
0.208E+02 -.593E+02 0.428E+02 -.210E+02 0.562E+02 -.428E+02 0.166E+00 0.215E+01 -.579E-02 -.253E-03 0.536E-03 0.687E-04
0.123E+02 0.383E+02 -.153E+03 -.127E+02 -.378E+02 0.150E+03 0.525E-01 -.475E+00 0.332E+01 0.748E-04 0.143E-03 0.149E-04
0.157E+02 -.843E+02 0.183E+03 -.158E+02 0.838E+02 -.181E+03 -.351E+00 0.100E+01 -.255E+01 0.719E-04 0.114E-03 0.368E-04
-.132E+03 -.175E+03 -.151E+03 0.135E+03 0.175E+03 0.157E+03 -.275E+01 -.122E+01 -.569E+01 -.113E-03 0.257E-03 -.193E-03
-.159E+03 0.399E+02 -.170E+03 0.159E+03 -.401E+02 0.170E+03 -.668E-01 0.593E+00 0.760E+00 -.523E-04 0.151E-03 -.139E-04
0.963E+02 -.939E+02 -.166E+03 -.996E+02 0.949E+02 0.171E+03 0.259E+01 -.889E+00 -.558E+01 0.382E-03 0.507E-04 -.525E-03
0.208E+03 -.624E+02 -.407E+02 -.207E+03 0.623E+02 0.402E+02 0.241E+00 0.494E-01 0.658E+00 0.994E-04 0.278E-04 -.374E-04
-.644E+02 0.922E+02 0.215E+03 0.644E+02 -.936E+02 -.218E+03 -.759E+00 0.956E+00 0.292E+01 0.738E-04 -.466E-04 0.240E-03
-.936E+02 0.181E+03 -.106E+03 0.938E+02 -.183E+03 0.108E+03 -.912E+00 0.224E+01 -.268E+01 0.748E-04 -.467E-04 -.827E-04
0.121E+03 0.179E+03 -.129E+03 -.121E+03 -.181E+03 0.131E+03 0.442E-01 0.237E+01 -.206E+01 0.354E-04 0.305E-04 -.506E-04
0.810E+02 0.131E+03 0.190E+03 -.803E+02 -.132E+03 -.192E+03 -.853E+00 0.184E+01 0.258E+01 0.227E-04 0.725E-04 0.117E-03
0.217E+03 0.281E+02 0.505E+02 -.231E+03 -.167E+02 -.519E+02 0.143E+02 -.120E+02 0.135E+01 0.345E-04 -.155E-03 -.235E-05
-.451E+02 0.543E+02 0.532E+02 0.181E+02 -.429E+02 -.477E+02 0.272E+02 -.119E+02 -.515E+01 0.193E-03 -.222E-03 0.459E-04
-.954E+02 -.313E+03 0.118E+03 0.988E+02 0.335E+03 -.143E+03 -.367E+01 -.206E+02 0.252E+02 0.230E-04 0.476E-03 -.135E-03
0.112E+03 -.228E+03 0.120E+03 -.111E+03 0.251E+03 -.145E+03 -.111E+01 -.233E+02 0.251E+02 0.589E-04 0.601E-03 -.259E-03
-.214E+03 0.525E+02 0.515E+02 0.221E+03 -.731E+02 -.279E+02 -.496E+01 0.202E+02 -.258E+02 0.109E-03 0.458E-04 -.847E-03
0.638E+01 -.296E+02 -.837E+02 -.661E+01 0.327E+02 0.883E+02 0.616E-01 -.315E+01 -.431E+01 0.290E-04 0.480E-04 0.204E-04
-.668E+01 0.665E+02 -.523E+02 0.729E+01 -.710E+02 0.536E+02 -.477E+00 0.491E+01 -.144E+01 0.131E-04 -.123E-04 0.210E-04
0.768E+01 -.743E+02 0.610E+02 -.841E+01 0.797E+02 -.637E+02 0.412E+00 -.510E+01 0.217E+01 0.245E-04 0.271E-04 0.248E-04
-.269E+01 0.208E+02 0.811E+02 0.335E+01 -.240E+02 -.846E+02 -.356E+00 0.363E+01 0.370E+01 0.136E-04 0.295E-04 0.226E-04
0.214E+02 -.583E+02 -.694E+02 -.255E+02 0.610E+02 0.736E+02 0.371E+01 -.243E+01 -.377E+01 -.115E-04 0.279E-04 -.275E-04
-.749E+02 -.654E+02 -.149E+02 0.794E+02 0.690E+02 0.144E+02 -.456E+01 -.337E+01 0.744E-01 -.273E-04 0.333E-04 -.338E-04
-.476E+02 -.881E-01 -.805E+02 0.498E+02 0.447E+00 0.857E+02 -.210E+01 -.230E+00 -.506E+01 -.433E-05 0.163E-04 0.295E-04
-.842E+02 0.255E+02 0.314E+01 0.880E+02 -.279E+02 -.665E+01 -.376E+01 0.233E+01 0.350E+01 0.429E-04 0.639E-05 -.188E-04
0.115E+02 0.445E+02 -.527E+02 -.160E+02 -.483E+02 0.531E+02 0.442E+01 0.350E+01 -.250E+00 -.457E-04 -.405E-05 0.251E-04
0.147E+02 0.369E+02 -.721E+02 -.135E+02 -.423E+02 0.759E+02 -.119E+01 0.489E+01 -.312E+01 0.354E-04 0.557E-05 -.205E-04
-.482E+01 -.700E+02 -.588E+02 0.701E+01 0.745E+02 0.616E+02 -.185E+01 -.440E+01 -.305E+01 0.486E-04 0.199E-04 -.290E-04
0.575E+02 -.113E+02 -.620E+02 -.599E+02 0.115E+02 0.667E+02 0.246E+01 -.171E+00 -.480E+01 0.883E-05 0.383E-05 0.243E-04
0.669E+02 0.352E+02 0.229E+02 -.690E+02 -.397E+02 -.259E+02 0.203E+01 0.438E+01 0.287E+01 0.239E-04 -.802E-07 -.680E-05
0.490E+02 -.647E+02 0.242E+02 -.503E+02 0.694E+02 -.270E+02 0.128E+01 -.468E+01 0.272E+01 0.290E-04 0.212E-04 -.142E-04
-.740E+02 0.305E+02 0.437E+02 0.794E+02 -.324E+02 -.454E+02 -.521E+01 0.148E+01 0.105E+01 -.628E-05 -.229E-04 0.449E-04
0.323E+01 -.281E+02 0.735E+02 -.475E+01 0.318E+02 -.768E+02 0.171E+01 -.396E+01 0.325E+01 0.217E-04 -.197E-04 0.550E-04
0.294E+02 0.656E+02 0.392E+02 -.325E+02 -.695E+02 -.400E+02 0.352E+01 0.403E+01 0.355E+00 0.348E-04 -.213E-04 0.345E-04
-.159E+02 0.147E+02 -.722E+02 0.153E+02 -.123E+02 0.774E+02 0.635E+00 -.227E+01 -.512E+01 0.211E-04 -.395E-04 -.245E-04
-.785E+02 0.488E+02 -.636E+01 0.842E+02 -.514E+02 0.586E+01 -.525E+01 0.194E+01 0.746E+00 -.236E-04 -.877E-05 -.339E-05
0.282E+02 0.764E+02 -.675E+01 -.322E+02 -.808E+02 0.625E+01 0.400E+01 0.394E+01 0.715E+00 0.442E-04 -.239E-05 0.103E-06
0.260E+02 0.967E+01 -.805E+02 -.259E+02 -.700E+01 0.859E+02 -.814E-01 -.250E+01 -.513E+01 0.835E-05 -.152E-04 -.337E-04
-.268E+02 0.734E+02 -.215E+02 0.313E+02 -.768E+02 0.214E+02 -.442E+01 0.316E+01 0.266E+00 -.163E-04 0.163E-04 0.179E-05
0.697E+02 0.631E+02 -.161E+02 -.738E+02 -.661E+02 0.158E+02 0.413E+01 0.336E+01 -.699E-01 0.403E-04 0.250E-04 0.328E-05
-.281E+02 0.674E+02 0.197E+02 0.325E+02 -.708E+02 -.188E+02 -.419E+01 0.331E+01 -.110E+01 -.168E-04 0.234E-04 0.127E-04
0.595E+01 -.149E+02 0.829E+02 -.424E+01 0.187E+02 -.873E+02 -.175E+01 -.362E+01 0.411E+01 -.653E-06 -.183E-05 0.475E-04
0.604E+02 0.527E+02 0.521E+02 -.642E+02 -.555E+02 -.539E+02 0.370E+01 0.305E+01 0.230E+01 0.383E-04 0.333E-04 0.364E-04
-.928E+02 -.327E+02 0.661E+01 0.983E+02 0.379E+02 -.530E+01 -.536E+01 -.486E+01 -.124E+01 -.113E-04 -.915E-04 -.271E-04
-.743E+02 -.153E+02 0.902E+02 0.757E+02 0.156E+02 -.934E+02 -.327E+01 0.224E+00 0.559E+01 0.162E-03 -.363E-05 -.300E-03
-----------------------------------------------------------------------------------------------
-.130E+02 0.307E+02 -.706E+01 -.284E-13 0.187E-12 -.128E-12 0.130E+02 -.307E+02 0.707E+01 0.123E-02 0.243E-02 -.174E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.92184 8.47780 7.64453 0.694842 -0.313521 0.248520
9.55119 8.86786 7.65797 -0.051720 -0.963794 -0.039733
8.33439 8.17591 8.91583 -0.353193 -0.046607 0.371525
8.23018 8.90175 6.34077 -0.429886 0.464624 -0.448059
11.06542 10.27453 9.37942 0.195431 -0.898456 0.069960
11.50561 8.89423 9.88650 0.161707 0.423803 0.186515
5.34804 9.96020 9.28987 -0.710129 0.058630 -0.554489
3.82243 10.10629 9.12021 0.587501 -0.064592 0.083895
11.15019 5.22127 4.95375 -0.664162 -0.481611 0.267869
11.32974 4.65691 7.35324 -0.676758 0.475196 -0.955566
5.96674 6.00002 8.41993 -0.097734 0.137145 -0.166586
6.39846 6.26311 6.08807 -0.182050 0.002785 0.055729
6.01558 6.98834 7.31828 0.171760 -0.586114 -0.094073
11.04662 5.67027 6.31988 0.142876 -0.531210 0.421324
10.43221 10.17484 8.09579 -0.311256 1.715318 0.253636
6.03859 9.83829 8.02056 -0.261398 0.118332 0.171469
10.77243 7.85539 7.32003 1.962364 -0.390687 -2.164368
8.32006 8.81915 9.80321 -0.165518 -0.084515 0.339252
8.44206 7.11326 9.22872 0.127493 0.444674 -0.098075
8.14334 9.89223 5.90524 -0.318477 0.353695 -0.532756
8.31217 8.12644 5.55094 0.303145 0.414483 0.233589
10.36857 10.71987 10.08454 -0.398197 0.257734 0.369354
11.94571 10.93053 9.34442 -0.038769 0.201342 -0.449944
11.92389 8.95891 10.89759 0.090866 0.128809 0.161452
12.24956 8.45375 9.21752 0.076975 -0.051262 -0.007393
10.64294 8.22723 9.92839 -0.050199 -0.237724 0.100678
5.56363 9.06289 9.85161 0.043521 -0.536464 0.689105
5.71794 10.81753 9.86930 0.336274 0.139235 -0.202413
3.33391 10.14056 10.10980 0.098608 -0.005638 -0.064203
3.42684 9.25055 8.56631 -0.129909 -0.094448 -0.119066
3.57503 11.03109 8.58691 -0.014508 0.053754 -0.104259
12.18089 4.92189 4.72887 0.200042 -0.412875 -0.631214
10.81396 6.04049 4.28536 0.190754 -0.275894 0.001430
10.43129 4.37672 4.86764 0.429376 0.111300 -0.451934
11.21485 5.10011 8.35025 0.032336 0.078683 0.001564
12.33929 4.27420 7.21695 0.490780 -0.658132 0.242853
10.57058 3.88378 7.21642 0.058380 -0.494403 0.208327
5.97813 6.49553 9.39061 -0.066449 0.168176 0.285931
6.86438 5.36054 8.36338 0.131529 -0.156914 0.160526
5.09468 5.30615 8.41460 0.062124 0.440896 -0.340149
7.24357 5.59155 6.31764 0.173991 -0.138620 -0.139071
6.73018 6.95826 5.31964 -0.035691 0.185969 -0.268483
5.60862 5.62834 5.62615 -0.100424 0.295798 0.443553
11.79592 6.33537 6.45885 0.180209 0.246317 0.073759
11.28100 7.83974 6.41831 -1.886455 0.506783 2.390021
-----------------------------------------------------------------------------------
total drift: 0.004282 0.011373 0.002543
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -242.2696814497 eV
energy without entropy= -242.2812823914 energy(sigma->0) = -242.27354843
d Force = 0.5006267E+00[-0.280E+00, 0.128E+01] d Energy = 0.4761212E+00 0.245E-01
d Force =-0.2490769E+02[-0.267E+02,-0.232E+02] d Ewald =-0.2491269E+02 0.501E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.476121 1 .order -0.500627 -1.281407 0.280153
(g-gl).g = 0.195E+01 g.g = 0.163E+01 gl.gl = 0.482E+01
g(Force) = 0.163E+01 g(Stress)= 0.000E+00 ortho =-0.393E-01
gamma = 0.40589
trial = 0.79508
opt step = 0.64073 (harmonic = 0.65244) maximal distance =0.08685204
next E = -242.297055 (d E = -0.50349)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1210935E-01 (-0.8278595E+00)
number of electron 104.0000076 magnetization
augmentation part 3.5681476 magnetization
free energy = -0.242281782488E+03 energy without entropy= -0.242293380700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1676986E-01 (-0.2038094E-01)
number of electron 104.0000076 magnetization
augmentation part 3.5730055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
0.8232
free energy = -0.242298552345E+03 energy without entropy= -0.242310149701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 200
total energy-change (2. order) : 0.1899109E-02 (-0.5749615E-03)
number of electron 104.0000076 magnetization
augmentation part 3.5716390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
1.0615 1.5829
free energy = -0.242296653236E+03 energy without entropy= -0.242308249677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1641093E-03 (-0.4653247E-03)
number of electron 104.0000076 magnetization
augmentation part 3.5691266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
1.8132 1.0292 1.0292
free energy = -0.242296817346E+03 energy without entropy= -0.242308413560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.9931505E-04 (-0.8614826E-04)
number of electron 104.0000076 magnetization
augmentation part 3.5698666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3734
2.4487 0.8021 1.1214 1.1214
free energy = -0.242296916661E+03 energy without entropy= -0.242308512977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.4120951E-04 (-0.1660454E-04)
number of electron 104.0000076 magnetization
augmentation part 3.5702614 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3239
2.3145 1.0035 1.0035 1.1490 1.1490
free energy = -0.242296957870E+03 energy without entropy= -0.242308554218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 168
total energy-change (2. order) :-0.7444414E-05 (-0.2712870E-05)
number of electron 104.0000076 magnetization
augmentation part 3.5702614 magnetization
free energy = -0.242296965315E+03 energy without entropy= -0.242308561668E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.0657 2 -92.9280 3 -57.1573 4 -57.2698 5 -59.1828
6 -57.7008 7 -59.3225 8 -57.9188 9 -58.4514 10 -58.3334
11 -58.6198 12 -58.5326 13 -72.5279 14 -72.2386 15 -79.6188
16 -79.8288 17 -79.4533 18 -41.2650 19 -41.1908 20 -41.3409
21 -41.3886 22 -41.3276 23 -41.3145 24 -41.2376 25 -41.0129
26 -41.1825 27 -41.6870 28 -41.4399 29 -41.3653 30 -41.2154
31 -41.2336 32 -41.2737 33 -41.3464 34 -41.3175 35 -41.2207
36 -41.2273 37 -41.3362 38 -41.5633 39 -41.2413 40 -41.2322
41 -41.1566 42 -41.5002 43 -41.1580 44 -43.0180 45 -43.8283
E-fermi : -3.9617 XC(G=0): -1.0908 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5962 2.00000
2 -24.4463 2.00000
3 -23.7381 2.00000
4 -22.0393 2.00000
5 -21.6743 2.00000
6 -18.0443 2.00000
7 -17.8683 2.00000
8 -17.0975 2.00000
9 -16.8861 2.00000
10 -16.8310 2.00000
11 -15.4974 2.00000
12 -14.9997 2.00000
13 -14.8940 2.00000
14 -14.7141 2.00000
15 -14.6239 2.00000
16 -12.7171 2.00000
17 -12.1695 2.00000
18 -11.5690 2.00000
19 -11.3853 2.00000
20 -11.2248 2.00000
21 -10.9818 2.00000
22 -10.8950 2.00000
23 -10.5417 2.00000
24 -10.4180 2.00000
25 -10.3861 2.00000
26 -10.2793 2.00000
27 -10.0468 2.00000
28 -9.9710 2.00000
29 -9.6364 2.00000
30 -9.4064 2.00000
31 -9.1592 2.00000
32 -9.1213 2.00000
33 -8.9706 2.00000
34 -8.6581 2.00000
35 -8.5846 2.00000
36 -8.5326 2.00000
37 -8.4410 2.00000
38 -8.4000 2.00000
39 -8.3297 2.00000
40 -8.1865 2.00000
41 -8.1448 2.00000
42 -7.8961 2.00000
43 -7.3558 2.00000
44 -7.1610 2.00000
45 -6.8837 2.00000
46 -6.4157 2.00000
47 -6.2729 2.00000
48 -6.0535 2.00000
49 -5.7430 2.00000
50 -5.6421 2.00000
51 -4.7273 2.00000
52 -4.1301 2.00000
53 -0.6087 -0.00000
54 -0.2369 -0.00000
55 -0.0124 -0.00000
56 0.0620 -0.00000
57 0.1662 -0.00000
58 0.2797 -0.00000
59 0.3203 -0.00000
60 0.4432 -0.00000
61 0.4778 -0.00000
62 0.6324 -0.00000
63 0.6397 -0.00000
64 0.7365 -0.00000
65 0.7638 -0.00000
66 0.8503 -0.00000
67 0.8934 -0.00000
68 0.9881 -0.00000
69 1.0321 -0.00000
70 1.0716 -0.00000
71 1.1208 -0.00000
72 1.1765 -0.00000
73 1.2106 -0.00000
74 1.2383 -0.00000
75 1.2843 -0.00000
76 1.3284 -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
19.554 27.288 0.005 -0.001 -0.017 0.009 -0.002 -0.031
27.288 38.086 0.007 -0.002 -0.023 0.013 -0.003 -0.044
0.005 0.007 4.343 0.001 -0.001 8.101 0.001 -0.001
-0.001 -0.002 0.001 4.341 -0.001 0.001 8.097 -0.002
-0.017 -0.023 -0.001 -0.001 4.343 -0.001 -0.002 8.101
0.009 0.013 8.101 0.001 -0.001 15.123 0.002 -0.003
-0.002 -0.003 0.001 8.097 -0.002 0.002 15.115 -0.003
-0.031 -0.044 -0.001 -0.002 8.101 -0.003 -0.003 15.121
total augmentation occupancy for first ion, spin component: 1
8.980 -4.316 0.660 0.158 -0.499 -0.283 -0.071 0.201
-4.316 2.261 -0.480 -0.109 0.443 0.192 0.047 -0.159
0.660 -0.480 5.057 0.418 -0.226 -1.577 -0.184 0.116
0.158 -0.109 0.418 3.437 -0.188 -0.184 -0.858 0.073
-0.499 0.443 -0.226 -0.188 4.490 0.116 0.072 -1.337
-0.283 0.192 -1.577 -0.184 0.116 0.516 0.073 -0.052
-0.071 0.047 -0.184 -0.858 0.072 0.073 0.231 -0.028
0.201 -0.159 0.116 0.073 -1.337 -0.052 -0.028 0.415
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 9.31347 9.31347 9.31347
Ewald 2110.68629 3589.71875 2163.03025 -443.03542 1223.72894 -254.16277
Hartree 3256.00476 4653.39172 3198.34959 -422.97399 1053.14529 -204.41424
E(xc) -398.19462 -397.30983 -396.78976 0.07458 0.32354 -0.12945
Local -6435.16715 -9273.66429 -6368.32420 873.59088 -2263.58121 445.30969
n-local -151.63848 -151.87728 -144.82936 1.39670 1.58942 -0.94547
augment 12.57611 12.67945 9.54371 -0.15438 -0.45054 0.84846
Kinetic 1589.09649 1559.65846 1527.37760 -12.29218 -13.16783 14.25075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3231359 1.9104558 -2.3287066 -3.3938083 1.5876150 0.7569670
in kB -2.6073249 0.6801975 -0.8291113 -1.2083295 0.5652535 0.2695101
external PRESSURE = -0.9187462 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 4500.00
direct lattice vectors reciprocal lattice vectors
20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000
0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.611E+02 -.159E+02 0.348E+02 -.558E+02 0.147E+02 -.344E+02 -.458E+01 0.747E+00 -.293E+00 0.536E-02 0.592E-04 0.345E-02
0.186E+02 -.588E+02 0.404E+02 -.192E+02 0.559E+02 -.407E+02 0.319E+00 0.224E+01 0.241E+00 0.690E-02 -.456E-02 0.378E-02
0.124E+02 0.376E+02 -.153E+03 -.128E+02 -.371E+02 0.150E+03 0.727E-01 -.479E+00 0.332E+01 0.728E-02 -.163E-02 0.249E-02
0.159E+02 -.841E+02 0.182E+03 -.159E+02 0.836E+02 -.180E+03 -.429E+00 0.103E+01 -.259E+01 0.600E-02 -.531E-02 0.370E-02
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0.952E+02 -.932E+02 -.166E+03 -.984E+02 0.941E+02 0.171E+03 0.266E+01 -.907E+00 -.547E+01 0.627E-03 -.493E-03 0.122E-02
0.208E+03 -.621E+02 -.412E+02 -.208E+03 0.620E+02 0.406E+02 0.223E+00 0.571E-01 0.628E+00 0.390E-03 0.468E-03 0.188E-02
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0.802E+02 0.130E+03 0.190E+03 -.795E+02 -.132E+03 -.192E+03 -.832E+00 0.182E+01 0.255E+01 0.277E-02 0.852E-03 0.178E-02
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0.644E+01 -.299E+02 -.833E+02 -.665E+01 0.329E+02 0.879E+02 0.756E-01 -.318E+01 -.428E+01 0.163E-02 -.376E-03 0.601E-03
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0.769E+01 -.743E+02 0.606E+02 -.841E+01 0.798E+02 -.633E+02 0.418E+00 -.510E+01 0.214E+01 0.889E-03 -.118E-02 0.615E-03
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0.213E+02 -.579E+02 -.692E+02 -.252E+02 0.605E+02 0.731E+02 0.364E+01 -.238E+01 -.373E+01 0.131E-02 -.187E-02 0.450E-03
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0.114E+02 0.443E+02 -.525E+02 -.158E+02 -.479E+02 0.529E+02 0.439E+01 0.348E+01 -.252E+00 0.103E-02 0.206E-03 -.270E-03
0.145E+02 0.368E+02 -.717E+02 -.133E+02 -.420E+02 0.754E+02 -.118E+01 0.482E+01 -.306E+01 0.751E-03 0.199E-04 0.409E-03
-.488E+01 -.696E+02 -.589E+02 0.702E+01 0.740E+02 0.617E+02 -.184E+01 -.434E+01 -.305E+01 0.220E-03 -.570E-03 0.331E-03
0.575E+02 -.113E+02 -.619E+02 -.599E+02 0.115E+02 0.666E+02 0.247E+01 -.170E+00 -.478E+01 0.213E-03 0.834E-04 -.566E-04
0.668E+02 0.352E+02 0.229E+02 -.690E+02 -.397E+02 -.259E+02 0.202E+01 0.437E+01 0.287E+01 0.156E-03 0.618E-03 0.674E-03
0.491E+02 -.647E+02 0.242E+02 -.504E+02 0.694E+02 -.270E+02 0.127E+01 -.467E+01 0.273E+01 -.586E-04 -.389E-03 0.642E-03
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0.309E+01 -.280E+02 0.738E+02 -.461E+01 0.317E+02 -.771E+02 0.168E+01 -.395E+01 0.329E+01 0.242E-03 0.506E-03 0.111E-02
0.296E+02 0.660E+02 0.393E+02 -.328E+02 -.702E+02 -.401E+02 0.356E+01 0.413E+01 0.362E+00 0.190E-03 0.136E-02 0.168E-03
-.162E+02 0.154E+02 -.725E+02 0.156E+02 -.131E+02 0.774E+02 0.583E+00 -.216E+01 -.509E+01 -.322E-03 0.264E-02 0.389E-04
-.786E+02 0.490E+02 -.641E+01 0.842E+02 -.516E+02 0.594E+01 -.521E+01 0.191E+01 0.753E+00 -.105E-02 0.206E-02 0.250E-03
0.281E+02 0.768E+02 -.690E+01 -.320E+02 -.813E+02 0.639E+01 0.397E+01 0.399E+01 0.692E+00 -.726E-04 0.183E-02 0.503E-04
0.257E+02 0.961E+01 -.803E+02 -.257E+02 -.700E+01 0.856E+02 -.991E-01 -.248E+01 -.509E+01 0.107E-02 0.896E-03 0.449E-03
-.268E+02 0.731E+02 -.215E+02 0.312E+02 -.763E+02 0.214E+02 -.438E+01 0.312E+01 0.263E+00 0.110E-02 0.867E-03 0.330E-03
0.696E+02 0.632E+02 -.163E+02 -.736E+02 -.661E+02 0.161E+02 0.412E+01 0.337E+01 -.840E-01 0.494E-03 0.503E-03 0.146E-03
-.280E+02 0.672E+02 0.196E+02 0.322E+02 -.705E+02 -.187E+02 -.416E+01 0.327E+01 -.110E+01 0.111E-02 0.523E-03 0.312E-03
0.584E+01 -.148E+02 0.827E+02 -.416E+01 0.185E+02 -.869E+02 -.176E+01 -.359E+01 0.407E+01 0.976E-03 0.204E-03 0.375E-03
0.602E+02 0.528E+02 0.522E+02 -.640E+02 -.555E+02 -.541E+02 0.370E+01 0.306E+01 0.232E+01 0.510E-03 0.146E-03 0.208E-03
-.932E+02 -.332E+02 0.696E+01 0.990E+02 0.386E+02 -.562E+01 -.541E+01 -.506E+01 -.125E+01 -.137E-02 0.164E-02 0.103E-02
-.765E+02 -.165E+02 0.915E+02 0.785E+02 0.169E+02 -.957E+02 -.361E+01 0.148E+00 0.600E+01 -.911E-04 0.392E-03 0.253E-02
-----------------------------------------------------------------------------------------------
-.143E+02 0.304E+02 -.876E+01 0.568E-13 0.746E-13 0.995E-13 0.143E+02 -.304E+02 0.874E+01 0.764E-01 0.929E-02 0.385E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.91789 8.48069 7.64562 0.712625 -0.371730 0.184625
9.56515 8.85307 7.65491 -0.252031 -0.686630 -0.017037
8.33616 8.17338 8.91501 -0.324087 0.011161 0.327238
8.23291 8.89607 6.34179 -0.417462 0.481447 -0.390807
11.06716 10.27401 9.37774 0.139500 -0.718801 0.137240
11.50477 8.89600 9.88569 0.149085 0.301334 0.180197
5.34457 9.96370 9.28821 -0.532587 -0.017469 -0.384516
3.82321 10.10644 9.12185 0.471962 -0.056236 0.049200
11.14452 5.22486 4.95676 -0.436036 -0.345971 0.346664
11.32393 4.66616 7.34934 -0.420274 0.316317 -0.690319
5.96491 5.99866 8.41886 -0.036287 0.094104 -0.075952
6.39688 6.26210 6.08768 -0.093159 -0.010969 0.009824
6.00391 6.98386 7.31610 0.292838 -0.381794 -0.045686
11.05518 5.67318 6.32414 -0.287814 -0.601611 0.155517
10.43566 10.17912 8.08834 -0.307169 1.415163 0.306991
6.03605 9.84930 8.01686 -0.215519 -0.008378 0.194884
10.77258 7.83446 7.29979 1.642670 -0.137943 -1.433325
8.32001 8.82191 9.79964 -0.139418 -0.119077 0.326590
8.44192 7.11148 9.22642 0.109645 0.410432 -0.055811
8.14520 9.88954 5.91146 -0.294164 0.332362 -0.537133
8.30948 8.12201 5.55065 0.295152 0.419123 0.213559
10.36819 10.72048 10.08862 -0.308343 0.191604 0.220923
11.95104 10.93150 9.35052 -0.128305 0.142856 -0.472721
11.92426 8.95731 10.89822 0.064078 0.135285 0.110841
12.24945 8.45417 9.21661 0.060413 -0.045882 0.009076
10.64007 8.22729 9.92697 0.010442 -0.190136 0.101702
5.56476 9.06096 9.84975 0.014527 -0.398229 0.587647
5.71637 10.81989 9.87461 0.298902 0.065891 -0.263309
3.33200 10.14064 10.11122 0.121969 -0.006553 -0.089098
3.42782 9.25017 8.56666 -0.122595 -0.070926 -0.103542
3.57584 11.03121 8.58744 -0.025209 0.043455 -0.095512
12.17644 4.92837 4.73971 0.244534 -0.454071 -0.706413
10.81375 6.04138 4.28346 0.161079 -0.248293 0.024618
10.43386 4.38215 4.87236 0.291879 -0.019505 -0.448495
11.21557 5.09821 8.35663 0.021319 0.068494 -0.126452
12.33582 4.28247 7.21173 0.450668 -0.681120 0.286720
10.57150 3.88730 7.21546 0.009169 -0.486226 0.177056
5.97945 6.49595 9.39195 -0.074761 0.128713 0.198557
6.86729 5.35940 8.36164 0.043163 -0.095292 0.158088
5.09424 5.30316 8.41718 0.067746 0.425956 -0.327544
7.24561 5.59005 6.31995 0.091985 -0.074839 -0.152708
6.73298 6.95950 5.31908 -0.076882 0.128501 -0.199173
5.60965 5.62648 5.62300 -0.092153 0.285994 0.428027
11.79091 6.34376 6.46024 0.400816 0.318462 0.095558
11.28375 7.83189 6.42391 -1.581914 0.511026 1.784209
-----------------------------------------------------------------------------------
total drift: -0.003737 0.006903 0.010174
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -242.2969653145 eV
energy without entropy= -242.3085616684 energy(sigma->0) = -242.30083077
d Force = 0.2720727E-01[ 0.265E-04, 0.544E-01] d Energy = 0.2728386E-01-0.766E-04
d Force = 0.5110521E+01[ 0.505E+01, 0.518E+01] d Ewald = 0.5110634E+01-0.113E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2231334E-01 (-0.1395846E+02)
number of electron 104.0000058 magnetization
augmentation part 3.5859763 magnetization
free energy = -0.242319271213E+03 energy without entropy= -0.242330884566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.3036569E+00 (-0.3687518E+00)
number of electron 104.0000059 magnetization
augmentation part 3.5933278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8624
0.8624
free energy = -0.242622928091E+03 energy without entropy= -0.242634720576E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 216
total energy-change (2. order) : 0.2483555E-01 (-0.1316036E-01)
number of electron 104.0000059 magnetization
augmentation part 3.5781958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
1.0743 1.5148
free energy = -0.242598092543E+03 energy without entropy= -0.242610729466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 160
total energy-change (2. order) : 0.5569397E-02 (-0.4331299E-02)
number of electron 104.0000059 magnetization
augmentation part 3.5781850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
2.1577 0.9991 0.9991
free energy = -0.242592523146E+03 energy without entropy= -0.242605925062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1870595E-02 (-0.1195530E-02)
number of electron 104.0000059 magnetization
augmentation part 3.5778052 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4004
2.4697 1.1606 1.1606 0.8107
free energy = -0.242594393741E+03 energy without entropy= -0.242607744787E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1869969E-03 (-0.1745856E-03)
number of electron 104.0000059 magnetization
augmentation part 3.5759066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3708
2.3863 0.9925 0.9925 1.2413 1.2413
free energy = -0.242594580738E+03 energy without entropy= -0.242607642439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.6193905E-04 (-0.4810811E-04)
number of electron 104.0000059 magnetization
augmentation part 3.5769137 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3649
2.5709 1.5480 1.2983 0.9944 0.9944 0.7835
free energy = -0.242594642677E+03 energy without entropy= -0.242607476498E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 176
total energy-change (2. order) :-0.1613953E-03 (-0.1598530E-04)
number of electron 104.0000059 magnetization
augmentation part 3.5771019 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3531
2.5665 1.5397 1.5397 0.9258 0.9258 0.9872 0.9872
free energy = -0.242594804072E+03 energy without entropy= -0.242607476632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1546318E-03 (-0.4907739E-05)
number of electron 104.0000059 magnetization
augmentation part 3.5768966 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
2.5382 1.9201 1.5016 1.3756 0.9662 0.9662 0.8229 0.9059
free energy = -0.242594958704E+03 energy without entropy= -0.242607550336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.2722026E-03 (-0.3589942E-05)
number of electron 104.0000059 magnetization
augmentation part 3.5769069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
3.0084 2.5255 1.5122 1.5122 1.0001 1.0001 0.8440 0.9208 0.9208
free energy = -0.242595230907E+03 energy without entropy= -0.242607674841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 184
total energy-change (2. order) :-0.1917237E-03 (-0.5358697E-05)
number of electron 104.0000059 magnetization
augmentation part 3.5769753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5350
3.9829 2.4901 1.5976 1.5976 0.9767 0.9767 1.0388 1.0388 0.8255 0.8255
free energy = -0.242595422630E+03 energy without entropy= -0.242607751822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 152
total energy-change (2. order) :-0.1455891E-03 (-0.3016136E-05)
number of electron 104.0000059 magnetization
augmentation part 3.5769784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5799
4.6066 2.5160 1.8666 1.3314 1.3314 1.0242 1.0242 0.8527 0.9252 0.9503
0.9503
free energy = -0.242595568220E+03 energy without entropy= -0.242607836369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 13) ---------------------------------------
eigenvalue-minimisations : 144
total energy-change (2. order) :-0.5734393E-04 (-0.5473099E-06)
number of electron 104.0000059 magnetization
augmentation part 3.5769208 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6717
5.5580 2.3315 2.3315 1.4160 1.4160 1.2133 1.2133 0.9875 0.9875 0.8545
0.8754 0.8754
free energy = -0.242595625563E+03 energy without entropy= -0.242607880465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 14) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.5858037E-04 (-0.4110205E-06)
number of electron 104.0000059 magnetization
augmentation part 3.5769050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7359
6.5704 2.6740 2.3453 1.5483 1.5483 1.1042 1.1042 0.9769 0.9769 1.0849
0.8326 0.9004 0.9004
free energy = -0.242595684144E+03 energy without entropy= -0.242607929218E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 15) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.3166996E-04 (-0.1892528E-06)
number of electron 104.0000059 magnetization
augmentation part 3.5769129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7858
6.9671 2.8915 2.4866 1.9042 1.3247 1.3247 1.2677 1.2677 0.9889 0.9889
0.9307 0.9307 0.8134 0.9145
free energy = -0.242595715814E+03 energy without entropy= -0.242607954529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 16) ---------------------------------------
eigenvalue-minimisations : 120
total energy-change (2. order) :-0.2154960E-04 (-0.1787146E-06)
number of electron 104.0000059 magnetization
augmentation part 3.5769337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8266
7.3561 3.4706 2.5981 1.7704 1.7704 1.1932 1.1932 1.2778 1.2778 0.9606
0.9606 0.9189 0.9189 0.8482 0.8837
free energy = -0.242595737363E+03 energy without entropy= -0.242607967951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 17) ---------------------------------------
eigenvalue-minimisations : 136
total energy-change (2. order) :-0.8014282E-05 (-0.6714333E-07)
number of electron 104.0000059 magnetization
augmentation part 3.5769337 magnetization
free energy = -0.242595745378E+03 energy without entropy= -0.242607974432E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.6991 0.7089 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -93.1151 2 -93.1719 3 -57.3047 4 -57.4931 5 -59.0447
6 -57.6371 7 -59.2747 8 -57.9047 9 -58.5084 10 -58.3900
11 -58.6835 12 -58.5921 13 -72.6157 14 -72.4392 15 -79.4854
16 -79.7393 17 -79.3173 18 -41.5126 19 -41.4617 20 -41.6115
21 -41.6792 22 -41.1263 23 -41.1531 24 -41.2882 25 -40.9046
26 -41.1042 27 -41.4759 28 -41.3230 29 -41.3629 30 -41.1391
31 -41.1506 32 -40.9882 33 -41.2636 34 -41.2809 35 -41.2173
36 -41.0428 37 -41.2405 38 -41.6601 39 -41.3742 40 -41.3996
41 -41.2833 42 -41.5986 43 -41.3320 44 -42.3364 45 -44.5200
E-fermi : -4.2912 XC(G=0): -1.1009 alpha+bet : -0.5897
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.5523 2.00000
2 -24.4505 2.00000
3 -23.8031 2.00000
4 -22.0207 2.00000
5 -21.8802 2.00000
6 -18.0791 2.00000
7 -17.8470 2.00000
8 -17.4069 2.00000
9 -17.0030 2.00000
10 -16.8474 2.00000
11 -15.7993 2.00000
12 -15.0779 2.00000
13 -14.7414 2.00000
14 -14.5763 2.00000
15 -14.5483 2.00000
16 -12.6244 2.00000
17 -12.2202 2.00000
18 -11.5650 2.00000
19 -11.4222 2.00000
20 -11.2150 2.00000
21 -11.0148 2.00000
22 -10.8700 2.00000
23 -10.6689 2.00000
24 -10.5556 2.00000
25 -10.5112 2.00000
26 -10.2941 2.00000
27 -10.1322 2.00000
28 -9.9950 2.00000
29 -9.7445 2.00000
30 -9.5830 2.00000
31 -9.2993 2.00000
32 -9.0055 2.00000
33 -8.9722 2.00000
34 -8.7798 2.00000
35 -8.5755 2.00000
36 -8.4982 2.00000
37 -8.4420 2.00000
38 -8.3120 2.00000
39 -8.2866 2.00000
40 -8.2677 2.00000
41 -8.0102 2.00000
42 -7.8515 2.00000
43 -7.2383 2.00000
44 -7.0510 2.00000
45 -7.0254 2.00000
46 -6.4953 2.00000
47 -6.3250 2.00000
48 -6.1354 2.00000
49 -5.7507 2.00000
50 -5.4298 2.00000
51 -4.8064 2.00164
52 -4.4588 1.99836
53 -0.5450 -0.00000
54 -0.2429 -0.00000
55 -0.0853 -0.00000
56 0.0551 -0.00000
57 0.1260 -0.00000
58 0.2134 -0.00000
59 0.2983 -0.00000
60 0.4269 -0.00000
61 0.4564 -0.00000
62 0.6093 -0.00000
63 0.6380 -0.00000
64 0.7183 -0.00000
65 0.7757 -0.00000
66 0.8319 -0.00000
67 0.8964 -0.00000
68 0.9739 -0.00000
69 1.0246 -0.00000
70 1.0805 0.00000
71 1.1069 0.00000
72 1.1726 0.00000
73 1.2114 0.00000
74 1.2221 0.00000
75 1.2811 0.00000
76 1.3307 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
19.565 27.303 0.003 -0.002 -0.011 0.006 -0.005 -0.021
27.303 38.108 0.005 -0.003 -0.015 0.009 -0.006 -0.029
0.003 0.005 4.346 0.001 -0.000 8.107 0.001 -0.001
-0.002 -0.003 0.001 4.344 -0.001 0.001 8.103 -0.002
-0.011 -0.015 -0.000 -0.001 4.346 -0.001 -0.002 8.108
0.006 0.009 8.107 0.001 -0.001 15.133 0.002 -0.001
-0.005 -0.006 0.001 8.103 -0.002 0.002 15.125 -0.003
-0.021 -0.029 -0.001 -0.002 8.108 -0.001 -0.003 15.135
total augmentation occupancy for first ion, spin component: 1
9.399 -4.555 0.393 0.162 -0.369 -0.181 -0.073 0.156
-4.555 2.388 -0.321 -0.105 0.355 0.133 0.045 -0.128
0.393 -0.321 5.132 0.376 -0.037 -1.599 -0.170 0.048
0.162 -0.105 0.376 3.677 -0.100 -0.170 -0.943 0.046
-0.369 0.355 -0.037 -0.100 4.703 0.048 0.046 -1.417
-0.181 0.133 -1.599 -0.170 0.048 0.521 0.068 -0.028
-0.073 0.045 -0.170 -0.943 0.046 0.068 0.258 -0.020
0.156 -0.128 0.048 0.046 -1.417 -0.028 -0.020 0.445
------------------------ aborting loop because EDIFF is reached ----------------------------------------