Stage_1/OUTCAR.out output for 1022: Structure_opt_PFA2PTFE6
Status:
finished
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 2025.07.25 19:35:06
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = Structure_opt_PFA2PTFE6
PREC = Accurate
ENCUT = 400.000
IBRION = 2
NSW = 100
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 0.72 0.73 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 F 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 = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.053 115.676 0.19E-03 0.21E-03 0.38E-06
0 9 10.053 87.132 0.19E-03 0.21E-03 0.38E-06
1 9 10.053 4.429 0.87E-04 0.11E-03 0.39E-06
1 9 10.053 2.733 0.59E-04 0.62E-04 0.43E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.46 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 14.049 0.16E-03 0.14E-03 0.30E-06
0 9 10.150 8.945 0.22E-03 0.20E-03 0.38E-06
1 8 10.150 7.086 0.14E-03 0.29E-03 0.31E-06
1 8 10.150 6.747 0.12E-03 0.26E-03 0.29E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.51 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 9 10.150 20.381 0.17E-03 0.18E-03 0.41E-06
0 9 10.150 15.268 0.18E-03 0.20E-03 0.43E-06
1 9 10.150 5.964 0.16E-03 0.20E-03 0.36E-06
1 9 10.150 5.382 0.13E-03 0.16E-03 0.33E-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 1.34 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.16E-03 0.20E-03 0.36E-06
0 8 9.919 12.209 0.16E-03 0.20E-03 0.35E-06
1 8 9.919 4.655 0.19E-03 0.46E-03 0.40E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 2 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Structure_opt_PFA2PTFE6
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 0.512 0.780- 19 1.49 20 1.49 5 1.56 2 1.57
2 0.206 0.611 0.797- 57 1.09 21 1.49 55 1.51 32 1.55 1 1.57
3 0.258 0.557 0.061- 22 1.49 24 1.49 23 1.49 55 1.51
4 0.237 0.513 0.530- 26 1.48 25 1.49 5 1.51 8 1.60
5 0.350 0.436 0.625- 27 1.49 56 1.49 4 1.51 1 1.56
6 0.412 0.178 0.674- 30 1.49 29 1.49 28 1.49 56 1.50
7 0.065 0.389 0.750- 31 1.49 45 1.50 32 1.50 10 1.62 8 1.65
8 0.077 0.455 0.580- 34 1.47 33 1.49 45 1.55 4 1.60 7 1.65
9 0.811 0.434 0.916- 36 1.49 35 1.49 12 1.58 10 1.62
10 0.901 0.335 0.798- 37 1.49 38 1.49 7 1.62 9 1.62 45 1.62
11 0.889 0.685 0.819- 39 1.48 40 1.49 14 1.49 12 1.50
12 0.760 0.594 0.868- 42 1.48 41 1.49 11 1.50 9 1.58
13 0.825 0.679 0.551- 44 1.49 43 1.49 16 1.54 14 1.57 34 1.65
14 0.936 0.626 0.672- 34 1.42 45 1.48 46 1.48 11 1.49 13 1.57
15 0.981 0.908 0.529- 47 1.49 48 1.49 18 1.54 16 1.54
16 0.821 0.850 0.544- 49 1.49 50 1.49 13 1.54 15 1.54
17 0.900 0.129 0.379- 58 1.09 52 1.49 51 1.49 18 1.54
18 0.981 0.078 0.520- 54 1.49 53 1.49 15 1.54 17 1.54
19 0.364 0.404 0.903- 1 1.49 24 1.67
20 0.468 0.625 0.782- 1 1.49
21 0.227 0.746 0.704- 26 1.45 2 1.49 46 1.55
22 0.177 0.413 0.051- 3 1.49
23 0.245 0.616 0.214- 3 1.49
24 0.417 0.533 0.025- 3 1.49 19 1.67
25 0.264 0.483 0.370- 4 1.49
26 0.252 0.672 0.564- 21 1.45 4 1.48 46 1.65
27 0.500 0.437 0.556- 5 1.49
28 0.543 0.214 0.581- 6 1.49
29 0.362 0.024 0.642- 6 1.49
30 0.452 0.191 0.833- 6 1.49
31 0.150 0.248 0.743- 7 1.49 56 1.59
32 0.140 0.473 0.873- 7 1.50 2 1.55
33 0.052 0.322 0.486- 8 1.49
34 0.960 0.557 0.534- 14 1.42 8 1.47 43 1.53 45 1.57 13 1.65
35 0.678 0.350 0.963- 9 1.49
36 0.910 0.452 0.047- 9 1.49
37 0.926 0.191 0.875- 10 1.49
38 0.812 0.296 0.665- 10 1.49 54 1.65
39 0.851 0.845 0.811- 11 1.48 49 1.55
40 0.009 0.659 0.929- 11 1.49 55 1.67
41 0.685 0.668 0.995- 12 1.49
42 0.656 0.580 0.743- 12 1.48 44 1.53
43 0.874 0.623 0.403- 13 1.49 34 1.53
44 0.673 0.622 0.579- 13 1.49 42 1.53
45 0.936 0.463 0.677- 14 1.48 7 1.50 8 1.55 34 1.57 10 1.62
46 0.083 0.685 0.632- 14 1.48 21 1.55 47 1.62 26 1.65
47 0.068 0.862 0.660- 15 1.49 46 1.62
48 0.050 0.846 0.393- 15 1.49
49 0.755 0.908 0.683- 16 1.49 39 1.55
50 0.728 0.898 0.417- 16 1.49 52 1.65
51 0.976 0.065 0.247- 17 1.49
52 0.744 0.076 0.383- 17 1.49 50 1.65
53 0.137 0.131 0.515- 18 1.49
54 0.908 0.140 0.653- 18 1.49 38 1.65
55 0.192 0.666 0.954- 3 1.51 2 1.51 40 1.67
56 0.289 0.283 0.639- 5 1.49 6 1.50 31 1.59
57 0.107 0.554 0.759- 2 1.09
58 0.903 0.249 0.373- 17 1.09
LATTYP: Found a simple cubic cell.
ALAT = 9.0396103300
Lattice vectors:
A1 = ( 9.0396103300, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 9.0396103300, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 9.0396103300)
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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 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 : 738.6677
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
position of ions in fractional coordinates (direct lattice)
0.348167740 0.512420820 0.780289040
0.206189020 0.611002930 0.796508810
0.258040720 0.556561240 0.061085270
0.236839700 0.512875510 0.530329210
0.350350830 0.436112450 0.625326300
0.411644260 0.177816930 0.673855020
0.064830830 0.388912850 0.750160140
0.077018160 0.454534910 0.580359300
0.811307280 0.434463820 0.915955110
0.901310110 0.334666450 0.797912930
0.889461550 0.685325890 0.819060480
0.760388610 0.594200030 0.868195400
0.824507870 0.679252250 0.550653060
0.936114750 0.626238480 0.672422610
0.980644740 0.908186410 0.528599800
0.821078930 0.849667150 0.544490270
0.900401680 0.128533070 0.379087530
0.981318120 0.077837910 0.519848980
0.363648920 0.404055690 0.903350350
0.468170270 0.625419830 0.781668620
0.227490650 0.745502970 0.703891760
0.177208010 0.413302050 0.051306660
0.245306840 0.616036930 0.214491230
0.417095330 0.533067710 0.024941480
0.263809290 0.482668210 0.370366080
0.251979340 0.671874840 0.563854370
0.500172870 0.437031630 0.556301400
0.542989650 0.214082660 0.580996060
0.362495330 0.023844550 0.641759650
0.451732160 0.190713520 0.833130360
0.150212580 0.248366580 0.742626400
0.139785020 0.472637630 0.872976860
0.052414510 0.321664240 0.486076300
0.959555610 0.557253090 0.533606710
0.677637290 0.350118560 0.962892800
0.909789520 0.452217860 0.046912690
0.925903650 0.191324350 0.875450670
0.812361990 0.295699650 0.664604010
0.850690750 0.844755900 0.811017350
0.009158480 0.659246590 0.928802270
0.684998310 0.668343630 0.994604710
0.655730790 0.580324060 0.742615700
0.874458740 0.623277890 0.403440940
0.673117730 0.621628730 0.579206980
0.935641860 0.462749410 0.676753820
0.083276040 0.685264170 0.632212390
0.067877150 0.861887350 0.660288330
0.050265000 0.845754530 0.392998600
0.754734930 0.908296630 0.683324070
0.728236460 0.897916790 0.417287640
0.976180400 0.064914990 0.247189440
0.744366650 0.076454940 0.383000120
0.137293460 0.130790920 0.514863310
0.907547240 0.139954760 0.653248680
0.191595370 0.665633610 0.954238630
0.288650780 0.283475890 0.639401370
0.106819510 0.553996000 0.759025400
0.902605410 0.248819040 0.372509620
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
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.055312119 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.055312119 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.055312119 0.000000000 0.000000000 0.500000000
Length of vectors
0.055312119 0.055312119 0.055312119
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.055312 0.000000 0.000000 1.000000
0.000000 0.055312 0.000000 1.000000
0.000000 0.000000 0.055312 1.000000
0.055312 0.055312 0.000000 1.000000
0.000000 0.055312 0.055312 1.000000
0.055312 0.000000 0.055312 1.000000
0.055312 0.055312 0.055312 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 58
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 216000
max r-space proj IRMAX = 4255 max aug-charges IRDMAX= 3993
dimension x,y,z NGX = 60 NGY = 60 NGZ = 60
dimension x,y,z NGXF= 120 NGYF= 120 NGZF= 120
support grid NGXF= 120 NGYF= 120 NGZF= 120
ions per type = 18 36 2 2
NGX,Y,Z is equivalent to a cutoff of 11.03, 11.03, 11.03 a.u.
NGXF,Y,Z is equivalent to a cutoff of 22.07, 22.07, 22.07 a.u.
SYSTEM = Structure_opt_PFA2PTFE6
POSCAR = Structure_opt_PFA2PTFE6
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 14.74 14.74 14.74*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00025 -0.00025 -0.00025 -0.00025
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 100 number of steps for IOM
NBLOCK = 1; KBLOCK = 100 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= -0.187E-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 = 12.01 19.00 16.00 1.00
Ionic Valenz
ZVAL = 4.00 7.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 0.72 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 338.0000 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 = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 12.74 85.94
Fermi-wavevector in a.u.,A,eV,Ry = 1.261529 2.383945 21.653077 1.591456
Thomas-Fermi vector in A = 2.394984
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 35
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 : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05531212 0.00000000 0.00000000 0.125
0.00000000 0.05531212 0.00000000 0.125
0.00000000 0.00000000 0.05531212 0.125
0.05531212 0.05531212 0.00000000 0.125
0.00000000 0.05531212 0.05531212 0.125
0.05531212 0.00000000 0.05531212 0.125
0.05531212 0.05531212 0.05531212 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.34816774 0.51242082 0.78028904
0.20618902 0.61100293 0.79650881
0.25804072 0.55656124 0.06108527
0.23683970 0.51287551 0.53032921
0.35035083 0.43611245 0.62532630
0.41164426 0.17781693 0.67385502
0.06483083 0.38891285 0.75016014
0.07701816 0.45453491 0.58035930
0.81130728 0.43446382 0.91595511
0.90131011 0.33466645 0.79791293
0.88946155 0.68532589 0.81906048
0.76038861 0.59420003 0.86819540
0.82450787 0.67925225 0.55065306
0.93611475 0.62623848 0.67242261
0.98064474 0.90818641 0.52859980
0.82107893 0.84966715 0.54449027
0.90040168 0.12853307 0.37908753
0.98131812 0.07783791 0.51984898
0.36364892 0.40405569 0.90335035
0.46817027 0.62541983 0.78166862
0.22749065 0.74550297 0.70389176
0.17720801 0.41330205 0.05130666
0.24530684 0.61603693 0.21449123
0.41709533 0.53306771 0.02494148
0.26380929 0.48266821 0.37036608
0.25197934 0.67187484 0.56385437
0.50017287 0.43703163 0.55630140
0.54298965 0.21408266 0.58099606
0.36249533 0.02384455 0.64175965
0.45173216 0.19071352 0.83313036
0.15021258 0.24836658 0.74262640
0.13978502 0.47263763 0.87297686
0.05241451 0.32166424 0.48607630
0.95955561 0.55725309 0.53360671
0.67763729 0.35011856 0.96289280
0.90978952 0.45221786 0.04691269
0.92590365 0.19132435 0.87545067
0.81236199 0.29569965 0.66460401
0.85069075 0.84475590 0.81101735
0.00915848 0.65924659 0.92880227
0.68499831 0.66834363 0.99460471
0.65573079 0.58032406 0.74261570
0.87445874 0.62327789 0.40344094
0.67311773 0.62162873 0.57920698
0.93564186 0.46274941 0.67675382
0.08327604 0.68526417 0.63221239
0.06787715 0.86188735 0.66028833
0.05026500 0.84575453 0.39299860
0.75473493 0.90829663 0.68332407
0.72823646 0.89791679 0.41728764
0.97618040 0.06491499 0.24718944
0.74436665 0.07645494 0.38300012
0.13729346 0.13079092 0.51486331
0.90754724 0.13995476 0.65324868
0.19159537 0.66563361 0.95423863
0.28865078 0.28347589 0.63940137
0.10681951 0.55399600 0.75902540
0.90260541 0.24881904 0.37250962
position of ions in cartesian coordinates (Angst):
3.14730070 4.63208454 7.05350887
1.86386840 5.52322840 7.20012927
2.33258756 5.03109673 0.55218704
2.14093860 4.63619476 4.79396941
3.16703498 3.94228661 5.65270608
3.72110370 1.60739576 6.09138680
0.58604544 3.51562062 6.78115535
0.69621415 4.10881847 5.24622192
7.33390167 3.92738364 8.27987727
8.14749218 3.02525430 7.21282196
8.04038582 6.19507899 7.40398758
6.87361673 5.37133673 7.84814811
7.45322986 6.14017566 4.97768909
8.46211256 5.66095183 6.07843837
8.86464632 8.20965125 4.77833621
7.42223358 7.68065995 4.92197987
8.13928033 1.16188887 3.42680355
8.87073341 0.70362438 4.69923221
3.28724453 3.65250599 8.16593516
4.23207681 5.65355156 7.06597973
2.05642683 6.73905635 6.36290722
1.60189136 3.73608948 0.46379221
2.21747824 5.56873380 1.93891714
3.77037925 4.81872438 0.22546126
2.38473318 4.36313254 3.34796504
2.27779504 6.07348674 5.09702379
4.52136784 3.95059564 5.02874788
4.90841485 1.93522382 5.25197799
3.27681653 0.21554544 5.80125716
4.08348270 1.72397591 7.53117381
1.35786319 2.24513710 6.71305328
1.26360211 4.27246000 7.89137064
0.47380675 2.90771939 4.39394034
8.67400880 5.03735079 4.82359673
6.12557705 3.16493535 8.70417570
8.22414274 4.08787324 0.42407244
8.36980820 1.72949757 7.91373292
7.34343584 2.67300961 6.00776127
7.68991289 7.63626416 7.33128081
0.08278909 5.95933228 8.39601059
6.19211780 6.04156598 8.99083901
5.92755082 5.24590337 6.71295655
7.90476626 5.63418925 3.64694889
6.08472199 5.61928149 5.23580540
8.45783782 4.18307435 6.11759082
0.75278295 6.19452107 5.71495365
0.61358299 7.79112579 5.96874921
0.45437601 7.64529139 3.55255420
6.82250967 8.21064760 6.17698332
6.58297383 8.11681789 3.77211766
8.82429043 0.58680621 2.23449622
6.72878446 0.69112287 3.46217184
1.24107938 1.18229895 4.65416370
8.20387341 1.26513649 5.90511352
1.73194749 6.01706846 8.62594538
2.60929057 2.56251158 5.77993923
0.96560675 5.00790796 6.86129385
8.15920119 2.24922716 3.36734181
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 13397
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 13478
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 13478
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 13478
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 13448
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 13448
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 13448
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 13416
maximum and minimum number of plane-waves per node : 13478 13397
maximum number of plane-waves: 13478
maximum index in each direction:
IXMAX= 14 IYMAX= 14 IZMAX= 14
IXMIN= -15 IYMIN= -15 IZMIN= -15
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
NGX is ok and might be reduce to 60
NGY is ok and might be reduce to 60
NGZ is ok and might be reduce to 60
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 242351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19631. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 121316. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 29 NGY = 29 NGZ = 29
(NGX =120 NGY =120 NGZ =120)
gives a total of 24389 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 338.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 4091
Maximum index for augmentation-charges 1243 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.196
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3336
total energy-change (2. order) : 0.2656599E+04 (-0.1678192E+05)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -23907.81069033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.13252160
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = -0.01181281
eigenvalues EBANDS = -1196.39781619
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2656.59937836 eV
energy without entropy = 2656.61119117 energy(sigma->0) = 2656.60331596
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4053
total energy-change (2. order) :-0.2683905E+04 (-0.2593847E+04)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -23907.81069033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.13252160
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.00602187
eigenvalues EBANDS = -3880.32089705
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -27.30586782 eV
energy without entropy = -27.31188968 energy(sigma->0) = -27.30787511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.2158105E+03 (-0.2132466E+03)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -23907.81069033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.13252160
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.01997014
eigenvalues EBANDS = -4096.14538051
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -243.11640300 eV
energy without entropy = -243.13637314 energy(sigma->0) = -243.12305972
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4161
total energy-change (2. order) :-0.5175513E+01 (-0.5147645E+01)
number of electron 338.0000000 magnetization
augmentation part 338.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -23907.81069033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.13252160
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.02166937
eigenvalues EBANDS = -4101.32259313
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.29191640 eV
energy without entropy = -248.31358577 energy(sigma->0) = -248.29913952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) :-0.1045591E+00 (-0.1043341E+00)
number of electron 338.0000007 magnetization
augmentation part 50.3029890 magnetization
Broyden mixing:
rms(total) = 0.33452E+01 rms(broyden)= 0.33202E+01
rms(prec ) = 0.42169E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -23907.81069033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1648.13252160
PAW double counting = 22062.24502350 -22259.76628371
entropy T*S EENTRO = 0.02169561
eigenvalues EBANDS = -4101.42717851
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -248.39647553 eV
energy without entropy = -248.41817114 energy(sigma->0) = -248.40370740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1802398E+02 (-0.5732702E+01)
number of electron 338.0000004 magnetization
augmentation part 46.9066630 magnetization
Broyden mixing:
rms(total) = 0.16979E+01 rms(broyden)= 0.16919E+01
rms(prec ) = 0.19281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
1.0697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24167.53645326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.18011812
PAW double counting = 24965.15366083 -25171.81640444
entropy T*S EENTRO = 0.01217658
eigenvalues EBANDS = -3835.57402967
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -230.37249553 eV
energy without entropy = -230.38467211 energy(sigma->0) = -230.37655439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1364128E+01 (-0.8826672E+00)
number of electron 338.0000005 magnetization
augmentation part 47.3976579 magnetization
Broyden mixing:
rms(total) = 0.89810E+00 rms(broyden)= 0.89785E+00
rms(prec ) = 0.10281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
0.9145 2.0978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24149.05337244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1669.75182683
PAW double counting = 26672.60862506 -26872.80833235
entropy T*S EENTRO = 0.01437186
eigenvalues EBANDS = -3859.72992242
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -229.00836716 eV
energy without entropy = -229.02273902 energy(sigma->0) = -229.01315778
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) : 0.3201778E+00 (-0.2008488E+00)
number of electron 338.0000005 magnetization
augmentation part 47.4221289 magnetization
Broyden mixing:
rms(total) = 0.18012E+00 rms(broyden)= 0.17976E+00
rms(prec ) = 0.23790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
2.3210 0.9139 0.9139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24156.42084857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1672.79147552
PAW double counting = 28831.72627839 -29027.94922945
entropy T*S EENTRO = 0.01216926
eigenvalues EBANDS = -3859.05647080
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.68818934 eV
energy without entropy = -228.70035859 energy(sigma->0) = -228.69224576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) :-0.4161502E-02 (-0.3192369E-01)
number of electron 338.0000005 magnetization
augmentation part 47.3350407 magnetization
Broyden mixing:
rms(total) = 0.86613E-01 rms(broyden)= 0.86470E-01
rms(prec ) = 0.11277E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3603
2.3467 1.3015 0.8966 0.8966
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24159.99035780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.68199914
PAW double counting = 29229.05691609 -29424.73247543
entropy T*S EENTRO = 0.01464569
eigenvalues EBANDS = -3856.93151485
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69235084 eV
energy without entropy = -228.70699653 energy(sigma->0) = -228.69723274
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.3136767E-02 (-0.5210197E-02)
number of electron 338.0000005 magnetization
augmentation part 47.3358740 magnetization
Broyden mixing:
rms(total) = 0.36366E-01 rms(broyden)= 0.36299E-01
rms(prec ) = 0.55681E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.4166 1.7736 0.9228 0.9228 0.9009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24154.59945980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.62551100
PAW double counting = 29340.77675214 -29536.15177090
entropy T*S EENTRO = 0.01686656
eigenvalues EBANDS = -3862.56554939
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.68921407 eV
energy without entropy = -228.70608063 energy(sigma->0) = -228.69483626
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) :-0.4880995E-03 (-0.9202346E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3413811 magnetization
Broyden mixing:
rms(total) = 0.17355E-01 rms(broyden)= 0.17282E-01
rms(prec ) = 0.33396E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3488
2.4331 1.9630 0.9046 0.9046 0.9438 0.9438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24149.59835696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.55628369
PAW double counting = 29395.17022680 -29590.43312912
entropy T*S EENTRO = 0.01967984
eigenvalues EBANDS = -3867.61284275
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.68970217 eV
energy without entropy = -228.70938201 energy(sigma->0) = -228.69626212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1202785E-03 (-0.3589936E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3465134 magnetization
Broyden mixing:
rms(total) = 0.25786E-01 rms(broyden)= 0.25603E-01
rms(prec ) = 0.42257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
2.4301 1.9844 0.9133 0.9133 0.9512 0.9512 0.3418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24146.19334088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.50063896
PAW double counting = 29402.12186845 -29597.37216254
entropy T*S EENTRO = 0.02507660
eigenvalues EBANDS = -3870.98033936
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.68982245 eV
energy without entropy = -228.71489906 energy(sigma->0) = -228.69818132
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.4004135E-03 (-0.1118728E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3464036 magnetization
Broyden mixing:
rms(total) = 0.19686E-01 rms(broyden)= 0.19678E-01
rms(prec ) = 0.34358E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2050
2.4802 1.9049 0.9625 0.9531 0.9531 0.8491 0.8491 0.6877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24146.47995634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.50160455
PAW double counting = 29402.42723488 -29597.67301717
entropy T*S EENTRO = 0.02307295
eigenvalues EBANDS = -3870.69759805
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69022287 eV
energy without entropy = -228.71329582 energy(sigma->0) = -228.69791385
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.1338339E-02 (-0.1838907E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3455269 magnetization
Broyden mixing:
rms(total) = 0.11168E-01 rms(broyden)= 0.10974E-01
rms(prec ) = 0.21384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
2.5703 0.8604 1.9137 1.8541 0.9481 0.9481 0.8802 0.8802 0.7469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24145.32422366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.50132103
PAW double counting = 29406.31763127 -29601.57186345
entropy T*S EENTRO = 0.01891242
eigenvalues EBANDS = -3871.84177513
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69156120 eV
energy without entropy = -228.71047362 energy(sigma->0) = -228.69786534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.2100481E-02 (-0.1837714E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3460430 magnetization
Broyden mixing:
rms(total) = 0.10232E-01 rms(broyden)= 0.10121E-01
rms(prec ) = 0.15425E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2776
2.6856 0.8954 2.1500 1.5933 1.0007 1.0007 0.9149 0.9149 0.8102 0.8102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24142.49248438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.47383502
PAW double counting = 29403.66361587 -29598.94301980
entropy T*S EENTRO = 0.01612693
eigenvalues EBANDS = -3874.62017164
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69366169 eV
energy without entropy = -228.70978862 energy(sigma->0) = -228.69903733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4134
total energy-change (2. order) :-0.1144916E-02 (-0.7835762E-04)
number of electron 338.0000005 magnetization
augmentation part 47.3442961 magnetization
Broyden mixing:
rms(total) = 0.91970E-02 rms(broyden)= 0.91557E-02
rms(prec ) = 0.13160E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
2.6947 0.9164 2.0598 1.4112 1.4112 1.4832 0.9309 0.9309 0.9248 0.9248
0.7221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24141.25835026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.46172532
PAW double counting = 29402.59093393 -29597.87766466
entropy T*S EENTRO = 0.01435034
eigenvalues EBANDS = -3875.83423759
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69480660 eV
energy without entropy = -228.70915695 energy(sigma->0) = -228.69959005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4566
total energy-change (2. order) :-0.1393378E-02 (-0.9976838E-04)
number of electron 338.0000005 magnetization
augmentation part 47.3447374 magnetization
Broyden mixing:
rms(total) = 0.12404E-01 rms(broyden)= 0.12388E-01
rms(prec ) = 0.17709E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
0.9267 2.6053 2.0822 2.0822 1.8758 1.4869 0.9523 0.9523 0.9042 0.9042
0.7379 0.7379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24140.01514038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.44104101
PAW double counting = 29400.56714895 -29595.85284675
entropy T*S EENTRO = 0.01264371
eigenvalues EBANDS = -3877.05748285
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69619998 eV
energy without entropy = -228.70884369 energy(sigma->0) = -228.70041455
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.1529886E-02 (-0.1785509E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3439860 magnetization
Broyden mixing:
rms(total) = 0.22640E-01 rms(broyden)= 0.22633E-01
rms(prec ) = 0.32955E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4058
3.2856 1.2872 2.4085 2.2945 0.9685 1.3837 1.3837 0.9232 0.9232 0.9111
0.9111 0.7974 0.7974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24139.58866799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.43354372
PAW double counting = 29400.17730570 -29595.45831630
entropy T*S EENTRO = 0.01186500
eigenvalues EBANDS = -3877.48189630
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69772986 eV
energy without entropy = -228.70959486 energy(sigma->0) = -228.70168486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4395
total energy-change (2. order) : 0.1421474E-02 (-0.2705453E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3450724 magnetization
Broyden mixing:
rms(total) = 0.11051E-01 rms(broyden)= 0.11037E-01
rms(prec ) = 0.15295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3852
3.3836 1.6464 2.4205 2.4205 0.9525 1.4347 1.4347 0.9189 0.9189 0.9063
0.9063 0.8021 0.8021 0.4449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24139.28664924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.43330730
PAW double counting = 29398.55911791 -29593.85391960
entropy T*S EENTRO = 0.01336524
eigenvalues EBANDS = -3877.76996631
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69630839 eV
energy without entropy = -228.70967363 energy(sigma->0) = -228.70076347
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.6095696E-04 (-0.1222276E-03)
number of electron 338.0000005 magnetization
augmentation part 47.3448952 magnetization
Broyden mixing:
rms(total) = 0.65953E-02 rms(broyden)= 0.65805E-02
rms(prec ) = 0.94484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
3.9106 1.9594 2.5438 0.9488 2.2402 1.5997 1.5997 0.9127 0.9127 0.8911
0.8911 0.8892 0.8892 0.7374 0.5531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24139.15890434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.43283348
PAW double counting = 29398.52614490 -29593.82357429
entropy T*S EENTRO = 0.01444956
eigenvalues EBANDS = -3877.89563306
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69624743 eV
energy without entropy = -228.71069699 energy(sigma->0) = -228.70106395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4008
total energy-change (2. order) : 0.9928674E-04 (-0.6215270E-04)
number of electron 338.0000005 magnetization
augmentation part 47.3452383 magnetization
Broyden mixing:
rms(total) = 0.66993E-02 rms(broyden)= 0.66378E-02
rms(prec ) = 0.10108E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
4.1610 2.1887 2.5152 0.9477 2.1601 1.5988 1.5988 0.9845 0.9823 0.9823
0.9505 0.9505 0.7884 0.7884 0.7279 0.5493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24138.89386262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.43008342
PAW double counting = 29398.35204737 -29593.65277107
entropy T*S EENTRO = 0.01697049
eigenvalues EBANDS = -3878.15705204
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69614815 eV
energy without entropy = -228.71311863 energy(sigma->0) = -228.70180498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.4238237E-03 (-0.9068915E-04)
number of electron 338.0000005 magnetization
augmentation part 47.3451532 magnetization
Broyden mixing:
rms(total) = 0.13066E-01 rms(broyden)= 0.12947E-01
rms(prec ) = 0.20298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
4.2246 1.9995 2.5534 0.9490 2.2319 1.6009 1.6009 0.9317 0.9317 0.9949
0.9949 0.9882 0.8123 0.8123 0.7544 0.5318 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24138.78880284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.43028740
PAW double counting = 29398.38332666 -29593.68759580
entropy T*S EENTRO = 0.02079628
eigenvalues EBANDS = -3878.26217234
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69572432 eV
energy without entropy = -228.71652060 energy(sigma->0) = -228.70265642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3945
total energy-change (2. order) :-0.2782799E-03 (-0.4127970E-04)
number of electron 338.0000005 magnetization
augmentation part 47.3452497 magnetization
Broyden mixing:
rms(total) = 0.77886E-02 rms(broyden)= 0.77653E-02
rms(prec ) = 0.12481E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3060
4.2052 1.9107 2.5442 2.1940 0.9506 1.5975 1.5975 0.9287 0.9287 1.0250
0.9733 0.9733 0.8021 0.8021 0.7416 0.6029 0.5485 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24138.80724352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.42980803
PAW double counting = 29398.42152264 -29593.72369681
entropy T*S EENTRO = 0.01865041
eigenvalues EBANDS = -3878.24347967
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69600260 eV
energy without entropy = -228.71465302 energy(sigma->0) = -228.70221941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3450
total energy-change (2. order) :-0.3017064E-04 (-0.3695478E-05)
number of electron 338.0000005 magnetization
augmentation part 47.3452732 magnetization
Broyden mixing:
rms(total) = 0.81270E-02 rms(broyden)= 0.81264E-02
rms(prec ) = 0.13050E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2368
4.2063 1.9116 2.5447 2.1792 0.9505 1.5892 1.5892 1.0672 0.9270 0.9270
0.9629 0.9629 0.7931 0.7931 0.7287 0.5719 0.5895 0.1022 0.1022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24138.80607794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.42978270
PAW double counting = 29398.42228323 -29593.72448727
entropy T*S EENTRO = 0.01869833
eigenvalues EBANDS = -3878.24466816
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69603277 eV
energy without entropy = -228.71473111 energy(sigma->0) = -228.70226555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.4479916E-06 (-0.8741855E-07)
number of electron 338.0000005 magnetization
augmentation part 47.3452732 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 605.88150331
Ewald energy TEWEN = -1573.63624561
-Hartree energ DENC = -24138.80562612
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1673.42980566
PAW double counting = 29398.43383777 -29593.73606056
entropy T*S EENTRO = 0.01875095
eigenvalues EBANDS = -3878.24517634
atomic energy EATOM = 27277.96317862
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -228.69603233 eV
energy without entropy = -228.71478328 energy(sigma->0) = -228.70228264
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.6888 2 -58.0938 3 -60.4939 4 -58.3935 5 -58.3338
6 -60.5964 7 -60.1703 8 -60.2747 9 -59.3741 10 -59.5351
11 -58.8743 12 -58.8771 13 -59.6661 14 -60.6008 15 -59.0401
16 -59.1536 17 -57.9491 18 -58.6635 19 -80.8872 20 -80.7978
21 -80.6805 22 -81.1380 23 -81.0960 24 -80.6956 25 -80.6395
26 -81.9506 27 -80.6106 28 -80.8254 29 -81.1456 30 -80.9910
31 -80.8168 32 -83.8299 33 -82.2850 34 -85.0769 35 -81.2500
36 -81.3349 37 -80.4718 38 -81.3728 39 -81.7053 40 -81.8007
41 -80.9455 42 -81.5657 43 -81.6208 44 -81.6736 45 -86.3969
46 -82.2187 47 -81.4355 48 -81.3759 49 -81.5000 50 -81.0190
51 -80.5905 52 -80.5835 53 -80.9412 54 -81.2617 55 -77.4371
56 -77.7631 57 -41.6798 58 -38.5002
E-fermi : -0.0437 XC(G=0): -7.7377 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -34.8383 2.00000
2 -30.7602 2.00000
3 -30.1936 2.00000
4 -29.6118 2.00000
5 -27.8779 2.00000
6 -27.5647 2.00000
7 -27.2199 2.00000
8 -26.8785 2.00000
9 -26.7911 2.00000
10 -26.7750 2.00000
11 -26.4941 2.00000
12 -26.2745 2.00000
13 -26.2134 2.00000
14 -25.9613 2.00000
15 -25.8413 2.00000
16 -25.7289 2.00000
17 -25.6641 2.00000
18 -25.4598 2.00000
19 -25.2441 2.00000
20 -25.1430 2.00000
21 -25.0617 2.00000
22 -24.9848 2.00000
23 -24.8938 2.00000
24 -24.8169 2.00000
25 -24.7536 2.00000
26 -24.6901 2.00000
27 -24.6040 2.00000
28 -24.4879 2.00000
29 -24.4487 2.00000
30 -24.3621 2.00000
31 -24.3111 2.00000
32 -24.2351 2.00000
33 -24.0396 2.00000
34 -23.7746 2.00000
35 -23.7293 2.00000
36 -23.6929 2.00000
37 -21.8738 2.00000
38 -21.6543 2.00000
39 -19.8015 2.00000
40 -17.8661 2.00000
41 -17.7173 2.00000
42 -16.7720 2.00000
43 -16.4196 2.00000
44 -16.1756 2.00000
45 -15.3176 2.00000
46 -15.0412 2.00000
47 -14.5020 2.00000
48 -14.3238 2.00000
49 -13.6902 2.00000
50 -13.4659 2.00000
51 -13.2890 2.00000
52 -12.8544 2.00000
53 -12.6796 2.00000
54 -12.5583 2.00000
55 -12.2706 2.00000
56 -11.9240 2.00000
57 -11.8744 2.00000
58 -11.7109 2.00000
59 -11.3229 2.00000
60 -11.2426 2.00000
61 -10.9726 2.00000
62 -10.7606 2.00000
63 -10.6389 2.00000
64 -10.4985 2.00000
65 -10.3904 2.00000
66 -10.1752 2.00000
67 -10.0487 2.00000
68 -9.9150 2.00000
69 -9.6966 2.00000
70 -9.6228 2.00000
71 -9.4151 2.00000
72 -9.3874 2.00000
73 -9.3364 2.00000
74 -9.2039 2.00000
75 -9.1776 2.00000
76 -9.1580 2.00000
77 -8.9562 2.00000
78 -8.8956 2.00000
79 -8.8466 2.00000
80 -8.7739 2.00000
81 -8.6337 2.00000
82 -8.5275 2.00000
83 -8.4185 2.00000
84 -8.3662 2.00000
85 -8.3404 2.00000
86 -8.2486 2.00000
87 -8.2403 2.00000
88 -8.0916 2.00000
89 -8.0500 2.00000
90 -7.9726 2.00000
91 -7.8157 2.00000
92 -7.8075 2.00000
93 -7.7459 2.00000
94 -7.6750 2.00000
95 -7.5237 2.00000
96 -7.4225 2.00000
97 -7.3872 2.00000
98 -7.3222 2.00000
99 -7.1479 2.00000
100 -7.0451 2.00000
101 -6.9725 2.00000
102 -6.8205 2.00000
103 -6.6213 2.00000
104 -6.5393 2.00000
105 -6.4175 2.00000
106 -6.2962 2.00000
107 -6.2734 2.00000
108 -6.1834 2.00000
109 -6.0581 2.00000
110 -5.8928 2.00000
111 -5.8567 2.00000
112 -5.7796 2.00000
113 -5.6510 2.00000
114 -5.6253 2.00000
115 -5.5495 2.00000
116 -5.4716 2.00000
117 -5.4038 2.00000
118 -5.3705 2.00000
119 -5.2898 2.00000
120 -5.2474 2.00000
121 -5.2223 2.00000
122 -5.1801 2.00000
123 -5.1502 2.00000
124 -5.0891 2.00000
125 -5.0268 2.00000
126 -4.9316 2.00000
127 -4.9153 2.00000
128 -4.8737 2.00000
129 -4.7862 2.00000
130 -4.7422 2.00000
131 -4.6909 2.00000
132 -4.6439 2.00000
133 -4.6064 2.00000
134 -4.5820 2.00000
135 -4.5045 2.00000
136 -4.4880 2.00000
137 -4.4479 2.00000
138 -4.4117 2.00000
139 -4.3346 2.00000
140 -4.2935 2.00000
141 -4.2336 2.00000
142 -4.1377 2.00000
143 -4.0778 2.00000
144 -4.0542 2.00000
145 -4.0091 2.00000
146 -3.9581 2.00000
147 -3.9106 2.00000
148 -3.8387 2.00000
149 -3.8289 2.00000
150 -3.6765 2.00000
151 -3.4995 2.00000
152 -3.3344 2.00000
153 -3.2636 2.00000
154 -3.2379 2.00000
155 -3.0692 2.00000
156 -2.9552 2.00000
157 -2.8681 2.00000
158 -2.6578 2.00000
159 -2.2427 2.00000
160 -2.0413 2.00000
161 -1.9445 2.00000
162 -1.6964 2.00000
163 -1.3377 2.00000
164 -1.2931 2.00000
165 -1.2709 2.00000
166 -1.1895 2.00000
167 -1.1573 2.00000
168 -0.4072 2.02752
169 -0.1991 1.96799
170 0.9831 -0.00000
171 1.5236 -0.00000
172 1.9624 -0.00000
173 2.3162 -0.00000
174 2.3566 -0.00000
175 2.4081 -0.00000
176 2.6722 -0.00000
177 2.8928 -0.00000
178 3.2052 -0.00000
179 3.3980 -0.00000
180 3.4802 -0.00000
181 3.7136 -0.00000
182 3.9151 -0.00000
183 3.9836 -0.00000
184 4.2087 -0.00000
185 4.2835 -0.00000
186 4.5331 -0.00000
187 4.6176 -0.00000
188 4.7171 -0.00000
189 4.8975 -0.00000
190 5.0431 -0.00000
191 5.1358 -0.00000
192 5.2800 0.00000
193 5.3400 0.00000
194 5.4141 0.00000
195 5.4920 0.00000
196 5.6668 0.00000
197 5.7805 0.00000
198 5.8943 0.00000
199 5.9614 0.00000
200 5.9782 0.00000
201 6.0625 0.00000
202 6.3394 0.00000
203 6.4382 0.00000
204 6.5319 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -34.8388 2.00000
2 -30.7605 2.00000
3 -30.1948 2.00000
4 -29.6125 2.00000
5 -27.8841 2.00000
6 -27.5513 2.00000
7 -27.2195 2.00000
8 -26.8925 2.00000
9 -26.8097 2.00000
10 -26.7551 2.00000
11 -26.4934 2.00000
12 -26.2794 2.00000
13 -26.2200 2.00000
14 -25.9643 2.00000
15 -25.8484 2.00000
16 -25.7292 2.00000
17 -25.6583 2.00000
18 -25.4161 2.00000
19 -25.2470 2.00000
20 -25.1759 2.00000
21 -25.0707 2.00000
22 -24.9630 2.00000
23 -24.8713 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.592 18.075 -0.001 0.005 0.005 0.004 -0.016 -0.012
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 3766.78149 1622.25554 -6962.76811 -533.78992 -163.37680 228.95273
Hartree 12092.46906 10091.94890 1954.03439 -390.70142 -136.45791 193.27843
E(xc) -1775.77044 -1775.17211 -1774.58181 -0.37028 -0.11796 0.17215
Local -21069.28050-16932.13051 -134.73138 920.90422 328.62304 -428.06253
n-local -1524.04874 -1528.18724 -1516.88269 0.09769 7.51074 -1.58886
augment 635.84867 641.98403 627.81698 -1.14296 -6.59615 1.43689
Kinetic 7326.69938 7356.98523 7279.17032 -18.76989 -64.42787 19.48125
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 58.5804096 83.5653469 77.9392017 -23.7725536 -34.8429008 13.6700524
in kB 127.0614647 181.2540308 169.0508684 -51.5628945 -75.5745826 29.6504734
external PRESSURE = 159.1221213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.164E+03 -.806E+01 -.214E+02 0.161E+03 0.936E+01 0.170E+02 0.615E+01 0.810E-01 0.462E+01 -.132E-01 0.116E+00 -.860E-02
-.186E+03 -.163E+03 -.135E+03 0.185E+03 0.163E+03 0.127E+03 0.625E+01 0.411E+01 0.885E+01 0.120E-01 0.138E+00 -.883E-01
-.104E+03 -.110E+03 -.268E+03 0.105E+03 0.113E+03 0.267E+03 0.377E+00 -.151E+01 0.227E+01 -.199E-02 0.289E-01 0.104E-02
-.160E+03 0.434E+02 0.256E+03 0.160E+03 -.461E+02 -.257E+03 0.691E+00 0.269E+01 -.333E+01 -.539E-02 0.165E+00 -.900E-02
-.157E+03 0.312E+02 0.133E+03 0.156E+03 -.295E+02 -.133E+03 0.228E+01 -.390E+01 -.126E+01 0.916E-02 0.165E+00 -.273E-01
-.997E+02 0.189E+03 0.957E+01 0.998E+02 -.188E+03 -.105E+02 0.482E+00 -.150E+01 0.733E+00 0.769E-01 -.784E-01 0.108E-01
-.339E+02 0.174E+03 -.124E+03 0.367E+02 -.186E+03 0.123E+03 0.354E+01 0.528E+00 0.383E+01 -.586E-01 0.127E+00 0.463E-02
-.145E+03 0.104E+03 0.229E+03 0.163E+03 -.106E+03 -.230E+03 -.787E+01 -.342E+01 -.389E+01 -.149E-02 0.110E+00 -.314E-01
0.131E+03 0.885E+02 -.215E+03 -.130E+03 -.864E+02 0.210E+03 -.105E+01 -.350E+01 0.714E+01 -.731E-02 0.215E-01 0.102E-01
0.132E+03 0.149E+03 -.245E+03 -.128E+03 -.150E+03 0.254E+03 -.380E+01 -.488E+01 -.416E+01 -.408E-01 0.238E-01 0.976E-02
0.128E+03 -.159E+03 -.222E+03 -.129E+03 0.158E+03 0.224E+03 0.823E+00 0.350E+01 0.155E+01 0.268E-01 0.143E-01 -.116E-01
0.110E+03 -.589E+02 -.239E+03 -.108E+03 0.576E+02 0.240E+03 -.524E+01 0.118E+01 0.113E+01 0.246E-02 0.178E-01 0.276E-03
0.226E+03 -.130E+03 0.190E+03 -.230E+03 0.138E+03 -.185E+03 -.422E+01 -.399E+01 -.532E+01 0.213E-01 0.106E-01 0.207E-02
0.180E+03 -.153E+03 -.995E+02 -.185E+03 0.169E+03 0.108E+03 0.256E+01 -.763E+01 -.882E+01 0.496E-01 0.404E-01 -.932E-02
0.551E+01 -.116E+03 0.163E+03 -.900E+01 0.121E+03 -.162E+03 0.534E+01 -.502E+01 -.359E+00 0.234E-01 -.436E-01 0.987E-02
0.150E+03 -.746E+02 0.151E+03 -.148E+03 0.717E+02 -.153E+03 -.535E+01 0.359E+01 0.116E+01 0.148E-01 -.169E-01 0.262E-02
0.704E+02 -.815E+02 0.246E+03 -.689E+02 0.895E+02 -.244E+03 -.281E+01 -.882E+01 -.426E+01 -.187E-02 -.132E-01 -.861E-02
0.673E+01 0.508E+02 0.171E+03 -.898E+01 -.541E+02 -.174E+03 0.395E+01 0.301E+01 0.496E+01 -.107E-01 -.394E-01 -.179E-01
-.299E+03 0.450E+03 -.373E+03 0.305E+03 -.480E+03 0.401E+03 -.836E+01 0.259E+02 -.387E+02 0.331E-01 0.922E-01 0.638E-01
-.129E+03 -.440E+03 -.149E+03 0.157E+03 0.467E+03 0.151E+03 -.353E+02 -.283E+02 -.593E+00 -.804E-01 0.807E-01 -.310E-01
-.555E+03 -.657E+03 -.284E+03 0.565E+03 0.696E+03 0.283E+03 0.121E+01 -.264E+02 0.274E+02 -.327E-01 -.131E+00 -.191E+00
-.579E+01 0.489E+03 -.582E+03 -.133E+02 -.525E+03 0.583E+03 0.224E+02 0.383E+02 0.709E+01 -.698E-04 0.564E-01 0.443E-01
-.158E+03 -.348E+03 -.969E+02 0.156E+03 0.362E+03 0.134E+03 0.159E+01 -.130E+02 -.450E+02 -.314E-02 0.170E-01 0.412E-01
-.432E+03 -.139E+03 -.542E+03 0.472E+03 0.136E+03 0.537E+03 -.413E+02 0.110E+02 0.146E+02 -.619E-02 0.459E-01 0.505E-02
-.279E+03 0.161E+03 0.443E+03 0.286E+03 -.165E+03 -.480E+03 -.748E+01 0.257E+01 0.431E+02 -.140E-01 0.122E+00 0.225E-01
-.582E+03 -.320E+03 0.632E+03 0.594E+03 0.347E+03 -.636E+03 -.137E+01 -.396E+02 -.162E+02 -.110E+00 0.886E-01 0.296E+00
-.219E+03 0.426E+02 0.489E+03 0.255E+03 -.443E+02 -.506E+03 -.388E+02 0.363E+01 0.187E+02 0.295E-01 0.119E+00 -.403E-01
-.147E+03 0.240E+03 0.345E+03 0.179E+03 -.231E+03 -.368E+03 -.342E+02 -.125E+02 0.260E+02 0.822E-01 -.379E-01 -.261E-01
-.178E+03 0.296E+03 0.785E+02 0.166E+03 -.335E+03 -.864E+02 0.133E+02 0.433E+02 0.905E+01 0.469E-02 -.184E+00 -.401E-02
-.181E+03 0.407E+03 -.502E+03 0.190E+03 -.404E+03 0.542E+03 -.103E+02 -.504E+01 -.445E+02 0.730E-01 -.465E-01 0.613E-01
-.120E+03 0.542E+03 -.347E+03 0.134E+03 -.575E+03 0.349E+03 -.251E+02 0.318E+02 0.726E+01 -.189E+00 -.782E-01 0.120E+00
-.116E+02 0.226E+03 -.390E+03 0.151E+02 -.235E+03 0.428E+03 -.108E+02 -.456E+01 -.390E+02 -.574E-03 0.164E+00 0.275E-01
0.101E+02 0.181E+03 0.643E+03 -.940E+01 -.212E+03 -.665E+03 -.141E+01 0.381E+02 0.244E+02 -.436E-01 0.590E-01 -.849E-01
0.118E+03 0.939E+02 0.671E+03 -.120E+03 -.946E+02 -.718E+03 0.190E+02 -.977E+01 0.377E+02 0.621E-01 0.845E-01 0.265E-03
0.255E+03 0.356E+03 -.472E+03 -.289E+03 -.378E+03 0.485E+03 0.370E+02 0.238E+02 -.139E+02 0.430E-03 0.195E-01 0.185E-01
0.133E+03 0.128E+03 -.612E+03 -.110E+03 -.125E+03 0.645E+03 -.264E+02 -.476E+01 -.360E+02 -.365E-02 0.352E-01 0.207E-01
0.813E+02 0.476E+03 -.603E+03 -.737E+02 -.512E+03 0.622E+03 -.906E+01 0.382E+02 -.183E+02 -.703E-01 -.384E-01 0.520E-01
0.532E+03 0.194E+03 0.167E+03 -.558E+03 -.205E+03 -.198E+03 0.208E+02 0.181E+02 0.347E+02 -.262E-01 0.123E-01 -.138E-01
0.147E+03 -.406E+03 -.597E+03 -.153E+03 0.441E+03 0.600E+03 0.151E+02 -.445E+02 0.828E+01 0.303E-01 -.309E-01 -.126E-01
0.147E+03 -.405E+03 -.631E+03 -.125E+03 0.405E+03 0.657E+03 -.324E+02 0.223E+01 -.285E+02 0.461E-01 0.428E-01 -.400E-01
0.225E+03 -.352E+03 -.573E+03 -.245E+03 0.371E+03 0.605E+03 0.220E+02 -.203E+02 -.339E+02 -.238E-02 0.934E-02 0.122E-02
0.220E+03 -.169E+02 -.140E+03 -.243E+03 0.136E+02 0.120E+03 0.302E+02 -.144E+01 0.368E+02 -.692E-02 0.434E-01 0.815E-03
0.309E+03 -.933E+01 0.849E+03 -.303E+03 0.600E-01 -.893E+03 -.165E+02 0.174E+02 0.344E+02 0.308E-01 0.234E-01 0.138E-01
0.397E+03 -.117E+03 0.511E+03 -.432E+03 0.104E+03 -.512E+03 0.406E+02 0.174E+02 -.151E+02 -.566E-02 0.362E-01 -.208E-02
0.350E+03 0.188E+03 -.237E+02 -.380E+03 -.205E+03 0.192E+02 0.132E+02 0.212E+02 0.143E+02 -.404E-02 0.100E+00 -.255E-01
-.254E+02 -.236E+03 0.204E+03 0.463E+02 0.251E+03 -.211E+03 -.399E+02 -.242E+02 0.373E+01 0.277E+00 0.928E-01 0.461E-01
-.173E+03 -.534E+03 -.191E+03 0.195E+03 0.531E+03 0.222E+03 -.272E+02 0.180E+02 -.329E+02 0.132E+00 -.184E+00 0.112E-01
-.244E+03 -.964E+02 0.633E+03 0.262E+03 0.823E+02 -.669E+03 -.198E+02 0.153E+02 0.390E+02 0.338E-01 -.544E-01 0.428E-01
0.527E+03 -.311E+03 -.135E+03 -.548E+03 0.328E+03 0.163E+03 0.135E+02 -.125E+02 -.430E+02 0.764E-02 -.361E-01 -.286E-02
0.475E+03 0.620E+02 0.494E+03 -.498E+03 -.513E+02 -.524E+03 0.238E+02 -.221E+02 0.341E+02 0.619E-02 -.257E-01 0.333E-02
-.104E+03 0.477E+02 0.488E+03 0.122E+03 -.630E+02 -.522E+03 -.202E+02 0.167E+02 0.366E+02 -.200E-02 -.261E-01 -.150E-02
0.444E+03 -.163E+03 0.443E+03 -.481E+03 0.153E+03 -.444E+03 0.417E+02 0.210E+02 -.179E+01 0.768E-02 -.223E-01 -.657E-02
-.381E+03 0.235E+03 0.411E+03 0.420E+03 -.223E+03 -.411E+03 -.417E+02 -.174E+02 0.280E+00 -.431E-01 -.110E+00 -.957E-01
0.179E+03 0.277E+03 -.860E+02 -.195E+03 -.267E+03 0.115E+03 0.231E+02 -.211E+02 -.347E+02 -.553E-01 -.601E-01 -.284E-01
-.205E+03 -.561E+03 -.451E+03 0.192E+03 0.597E+03 0.463E+03 0.236E+02 -.367E+02 -.891E+01 0.135E-01 0.491E-01 -.753E-01
-.227E+03 0.252E+03 0.217E+03 0.195E+03 -.261E+03 -.225E+03 0.477E+02 0.104E+02 0.424E+00 0.136E+00 0.331E-01 -.184E+00
0.915E+01 -.633E+01 -.678E+01 -.118E+02 0.904E+01 0.286E+01 0.484E+01 0.297E+01 0.119E+01 0.818E-02 0.314E-01 -.921E-02
0.368E+02 -.453E+02 0.778E+02 -.371E+02 0.514E+02 -.788E+02 -.144E+00 -.631E+01 0.306E+00 -.935E-03 0.360E-03 -.293E-02
-----------------------------------------------------------------------------------------------
0.308E+02 -.423E+02 -.131E+02 -.817E-12 0.497E-12 0.185E-11 -.312E+02 0.411E+02 0.132E+02 0.409E+00 0.118E+01 -.146E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.14730 4.63208 7.05351 3.046009 1.493548 0.147329
1.86387 5.52323 7.20013 5.436461 4.247277 1.374216
2.33259 5.03110 0.55219 1.371030 1.655992 1.628535
2.14094 4.63619 4.79397 0.609275 0.183177 -4.043476
3.16703 3.94229 5.65271 2.058080 -2.041446 -0.703744
3.72110 1.60740 6.09139 0.676009 -0.168241 -0.203941
0.58605 3.51562 6.78116 6.309998 -10.391672 3.272439
0.69621 4.10882 5.24622 10.083380 -5.001536 -4.536831
7.33390 3.92738 8.27988 -0.864539 -1.420557 2.607371
8.14749 3.02525 7.21282 0.014946 -5.918406 4.644720
8.04039 6.19508 7.40399 -0.443328 1.623866 4.048456
6.87362 5.37134 7.84815 -3.382943 -0.114027 1.927935
7.45323 6.14018 4.97769 -7.507119 4.032116 -0.759432
8.46211 5.66095 6.07844 -2.471785 8.637796 -0.593688
8.86465 8.20965 4.77834 1.879836 0.442284 0.155280
7.42223 7.68066 4.92198 -3.150345 0.728490 -0.922816
8.13928 1.16189 3.42680 -1.375012 -0.823300 -2.219332
8.87073 0.70362 4.69923 1.681750 -0.378691 1.117006
3.28724 3.65251 8.16594 -1.532830 -3.945443 -11.215929
4.23208 5.65355 7.06598 -7.396784 -1.397952 0.923639
2.05643 6.73906 6.36291 11.109519 12.374321 25.545567
1.60189 3.73609 0.46379 3.313829 1.668211 8.413363
2.21748 5.56873 1.93892 -0.134075 0.709822 -7.670904
3.77038 4.81872 0.22546 -1.133276 7.584529 9.536763
2.38473 4.36313 3.34797 -0.332033 -2.227526 5.810778
2.27780 6.07349 5.09702 9.903325 -12.513818 -20.593936
4.52137 3.95060 5.02875 -3.185191 2.116012 0.805668
4.90841 1.93522 5.25198 -2.616955 -3.400954 2.662764
3.27682 0.21555 5.80126 1.527952 4.262914 1.095204
4.08348 1.72398 7.53117 -0.402536 -1.779925 -4.564565
1.35786 2.24514 6.71305 -11.643852 -1.009701 9.102075
1.26360 4.27246 7.89137 -7.281503 -12.891562 -0.591545
0.47381 2.90772 4.39394 -0.724302 7.055465 1.585134
8.67401 5.03735 4.82360 16.126089 -10.413278 -9.803052
6.12558 3.16494 8.70418 3.226622 1.913264 -1.054490
8.22414 4.08787 0.42407 -2.828605 -1.063392 -2.240542
8.36981 1.72950 7.91373 -1.452203 2.601714 0.506127
7.34344 2.67301 6.00776 -5.641885 6.834024 4.220052
7.68991 7.63626 7.33128 8.832945 -9.684519 11.364517
0.08279 5.95933 8.39601 -10.584454 2.386137 -2.457376
6.19212 6.04157 8.99084 1.647686 -1.513890 -2.279861
5.92755 5.24590 6.71296 6.628154 -4.700254 16.901520
7.90477 5.63419 3.64695 -10.492910 8.146876 -9.494848
6.08472 5.61928 5.23581 4.996647 5.390587 -16.724375
8.45784 4.18307 6.11759 -17.247155 3.894905 9.797553
0.75278 6.19452 5.71495 -18.815856 -9.806193 -3.805195
0.61358 7.79113 5.96875 -4.675244 14.713839 -2.305330
0.45438 7.64529 3.55255 -1.182714 1.050195 3.133091
6.82251 8.21065 6.17698 -7.241893 4.598933 -14.611015
6.58297 8.11682 3.77212 1.052690 -11.500260 4.830333
8.82429 0.58681 2.23450 -1.800326 1.454226 2.565644
6.72878 0.69112 3.46217 4.311832 11.535408 -2.427052
1.24108 1.18230 4.65416 -2.814770 -5.231394 -0.488910
8.20387 1.26514 5.90511 6.731599 -10.932480 -6.162033
1.73195 6.01707 8.62595 10.850234 -0.699570 3.131422
2.60929 2.56251 5.77994 15.253515 2.148802 -6.908906
0.96561 5.00791 6.86129 2.147473 5.705410 -2.742489
8.15920 2.24923 3.36734 -0.470463 -0.220154 -0.728886
-----------------------------------------------------------------------------------
total drift: -0.002043 0.027058 0.000536
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -228.6960323263 eV
energy without entropy= -228.7147832786 energy(sigma->0) = -228.70228264
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3534
total energy-change (2. order) : 0.1056618E+04 (-0.5587576E+04)
number of electron 338.0000020 magnetization
augmentation part 49.4767167 magnetization
free energy = 0.827921858497E+03 energy without entropy= 0.827945325361E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4053
total energy-change (2. order) :-0.9440437E+03 (-0.9959533E+03)
number of electron 338.0000022 magnetization
augmentation part 56.6742115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7328
0.7328
free energy = -0.116121862910E+03 energy without entropy= -0.116137512195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) :-0.3373311E+01 (-0.1007182E+03)
number of electron 338.0000026 magnetization
augmentation part 55.0915601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
0.9196 0.9196
free energy = -0.119495174119E+03 energy without entropy= -0.119457717668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.2976573E+02 (-0.1338892E+02)
number of electron 338.0000023 magnetization
augmentation part 52.7493382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8821
1.0853 1.0853 0.4756
free energy = -0.897294403124E+02 energy without entropy= -0.897847642702E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.4223893E+01 (-0.1180839E+02)
number of electron 338.0000021 magnetization
augmentation part 52.2072866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8230
1.1705 1.1705 0.4755 0.4755
free energy = -0.855055477546E+02 energy without entropy= -0.855317805517E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) : 0.3172060E+01 (-0.6320685E+00)
number of electron 338.0000022 magnetization
augmentation part 51.9337579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0359
1.5109 1.5109 0.8548 0.8548 0.4478
free energy = -0.823334882168E+02 energy without entropy= -0.823524495304E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1553803E+01 (-0.3372499E+01)
number of electron 338.0000025 magnetization
augmentation part 51.3345751 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
1.6056 1.6056 0.8115 0.8115 0.4134 0.2766
free energy = -0.838872916160E+02 energy without entropy= -0.838164658641E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) : 0.1842509E+01 (-0.6559067E+00)
number of electron 338.0000023 magnetization
augmentation part 51.6521094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9144
1.6774 1.6774 0.8251 0.8251 0.5770 0.5770 0.2419
free energy = -0.820447822189E+02 energy without entropy= -0.819734896245E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.1425934E+00 (-0.4057353E+01)
number of electron 338.0000022 magnetization
augmentation part 51.7920918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8758
1.6836 1.6836 0.9066 0.9066 0.5368 0.5368 0.5111 0.2415
free energy = -0.819021887977E+02 energy without entropy= -0.819265943190E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.4595686E+00 (-0.1193123E+00)
number of electron 338.0000022 magnetization
augmentation part 51.6581647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9143
1.9944 1.5911 0.9954 0.9954 0.7654 0.5535 0.5535 0.5417 0.2388
free energy = -0.814426201529E+02 energy without entropy= -0.815007767075E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1512454E+00 (-0.2606612E-01)
number of electron 338.0000022 magnetization
augmentation part 51.6470051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9383
1.9263 1.9263 1.0828 1.0828 0.5987 0.5987 0.7675 0.5803 0.5803 0.2393
free energy = -0.812913747637E+02 energy without entropy= -0.813303798269E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) : 0.6449968E-01 (-0.5516681E-02)
number of electron 338.0000022 magnetization
augmentation part 51.6136420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9829
2.1567 2.1567 1.0599 1.0599 0.8679 0.7656 0.7656 0.5983 0.5983 0.5435
0.2392
free energy = -0.812268750837E+02 energy without entropy= -0.812473747036E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.2347677E-01 (-0.8779790E-02)
number of electron 338.0000022 magnetization
augmentation part 51.5797372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9522
2.1449 2.1449 1.0398 1.0398 0.8347 0.8347 0.9238 0.5857 0.5857 0.5264
0.5264 0.2392
free energy = -0.812033983089E+02 energy without entropy= -0.811815782132E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) :-0.4912407E-02 (-0.5834770E-02)
number of electron 338.0000022 magnetization
augmentation part 51.6008094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9578
2.7084 1.9281 1.1835 0.8842 0.8842 0.9247 0.9247 0.6019 0.6019 0.6836
0.5366 0.2392 0.3512
free energy = -0.812083107162E+02 energy without entropy= -0.812156622181E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) : 0.6329776E-02 (-0.4906993E-02)
number of electron 338.0000022 magnetization
augmentation part 51.5819396 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9902
2.9046 1.6565 1.6565 1.1007 1.1007 0.5981 0.5981 0.8669 0.8669 0.7339
0.7339 0.5380 0.2392 0.2694
free energy = -0.812019809402E+02 energy without entropy= -0.811797182824E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) : 0.3078084E-02 (-0.6381750E-03)
number of electron 338.0000022 magnetization
augmentation part 51.5832275 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
2.9761 1.7913 1.7913 1.1814 1.1814 0.9282 0.9282 0.5983 0.5983 0.7448
0.7448 0.6593 0.5454 0.2392 0.2754
free energy = -0.811989028560E+02 energy without entropy= -0.811865250704E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 17) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) : 0.1197634E-03 (-0.3810271E-03)
number of electron 338.0000022 magnetization
augmentation part 51.5902343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.7990 2.7990 1.5080 1.5080 1.0485 1.0485 0.5968 0.5968 0.8610 0.8610
0.8378 0.6830 0.6830 0.5387 0.2392 0.2767
free energy = -0.811987830926E+02 energy without entropy= -0.811923019121E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 18) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.2327476E-04 (-0.3092294E-03)
number of electron 338.0000022 magnetization
augmentation part 51.5859133 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1167
3.6977 2.7183 1.7231 1.7231 1.0876 1.0876 0.8725 0.8725 0.5963 0.5963
0.8982 0.7030 0.7030 0.6501 0.5377 0.2392 0.2772
free energy = -0.811987598178E+02 energy without entropy= -0.811856086712E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 19) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.5314275E-04 (-0.4024356E-04)
number of electron 338.0000022 magnetization
augmentation part 51.5824213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1157
3.8247 2.6747 1.7670 1.7670 1.0518 1.0518 0.9476 0.9476 0.5963 0.5963
0.9021 0.8446 0.6776 0.6776 0.7001 0.5404 0.2392 0.2771
free energy = -0.811988129606E+02 energy without entropy= -0.811829094557E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 20) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) : 0.2670002E-03 (-0.2062793E-03)
number of electron 338.0000022 magnetization
augmentation part 51.5885481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
3.8214 2.4762 2.4762 1.4141 1.4141 1.0204 1.0204 0.8980 0.8980 0.5959
0.5959 0.9112 0.7612 0.6535 0.6535 0.6565 0.5466 0.2392 0.2771
free energy = -0.811985459604E+02 energy without entropy= -0.811916147574E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 21) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) :-0.7692840E-04 (-0.1846269E-04)
number of electron 338.0000022 magnetization
augmentation part 51.5864688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1482
4.0280 2.5741 2.5741 1.5772 1.5772 1.0594 1.0594 0.9027 0.9027 0.5959
0.5959 0.8602 0.8602 0.8090 0.6636 0.6636 0.5984 0.5464 0.2392 0.2771
free energy = -0.811986228888E+02 energy without entropy= -0.811893961202E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 22) ---------------------------------------
eigenvalue-minimisations : 2631
total energy-change (2. order) :-0.1731851E-04 (-0.7164531E-05)
number of electron 338.0000022 magnetization
augmentation part 51.5855960 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
3.9614 2.7685 2.7685 1.9662 1.2938 1.2938 1.0922 1.0121 1.0121 0.8999
0.8999 0.5959 0.5959 0.8086 0.8086 0.6601 0.6601 0.6033 0.5459 0.2392
0.2771
free energy = -0.811986402073E+02 energy without entropy= -0.811880618835E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 23) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1438578E-04 (-0.7405480E-06)
number of electron 338.0000022 magnetization
augmentation part 51.5861635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
4.5505 2.8304 2.5019 2.4840 1.4425 1.4425 1.0707 1.0707 0.8941 0.8941
0.5959 0.5959 0.9179 0.9179 0.8562 0.8562 0.6614 0.6614 0.6092 0.5458
0.2392 0.2771
free energy = -0.811986545931E+02 energy without entropy= -0.811885292571E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 24) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) :-0.5013218E-05 (-0.2714123E-06)
number of electron 338.0000022 magnetization
augmentation part 51.5861635 magnetization
free energy = -0.811986596063E+02 energy without entropy= -0.811881573015E+02
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -59.2842 2 -57.1485 3 -60.2767 4 -58.9025 5 -56.6364
6 -61.0662 7 -63.3848 8 -58.7677 9 -56.2871 10 -57.1587
11 -61.8190 12 -66.8273 13 -58.1639 14 -61.8234 15 -57.8270
16 -58.4706 17 -57.0751 18 -59.4739 19 -81.9422 20 -85.3204
21 -78.8947 22 -80.2951 23 -83.1256 24 -80.5476 25 -83.1336
26 -82.7320 27 -80.9283 28 -81.0611 29 -82.2849 30 -82.2437
31 -90.1812 32 -83.8347 33 -83.7432 34 -82.4657 35 -82.2760
36 -80.7233 37 -85.9099 38 -78.8198 39 -85.1602 40 -85.6152
41 -81.6317 42 -92.8436 43 -76.9920 44 -85.1026 45 -78.4390
46 -90.4283 47 -83.2966 48 -81.7254 49 -82.0824 50 -82.9652
51 -81.2607 52 -82.3607 53 -82.0936 54 -85.9079 55 -76.8435
56 -78.2643 57 -38.2661 58 -36.1306
E-fermi : 1.5900 XC(G=0): -7.5471 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2271.72641 1527.71960 -5027.64719 725.11457 918.40948 -366.82838
Hartree 10844.09484 9206.17584 3849.37942 326.22224 422.42134 -323.05276
E(xc) -1830.70309 -1826.68083 -1829.38268 1.10627 1.42764 -0.03444
Local -18147.32555-15628.00826 -3768.62250 -919.73113 -1175.19028 747.80027
n-local -1593.16585 -1599.26061 -1601.35251 -2.23318 -4.21715 -0.08688
augment 648.72581 640.88738 638.89125 -10.80294 -13.68907 -4.06768
Kinetic 7618.87288 7677.10651 7552.92890 -88.28755 -59.35387 -3.44205
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 418.1069563 603.8211466 420.0761974 31.3882725 89.8080927 50.2880867
in kB 906.8779579 1309.6938000 911.1492607 68.0814611 194.7946057 109.0753376
external PRESSURE = 1042.5736728 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.176E+03 0.690E+03 -.577E+03 -.163E+03 -.799E+03 0.642E+03 -.139E+02 0.778E+02 -.480E+02 -.165E-01 0.129E-01 -.131E-01
0.369E+03 0.396E+03 0.293E+03 -.385E+03 -.398E+03 -.313E+03 0.105E+02 -.131E+02 0.173E+02 0.141E-01 0.399E-01 0.126E-01
0.132E+03 -.961E+03 -.371E+03 -.123E+03 0.115E+04 0.418E+03 -.263E+02 -.849E+02 -.470E+02 -.151E-01 -.952E-02 -.205E-02
-.395E+03 -.724E+02 -.704E+03 0.529E+03 0.986E+01 0.856E+03 -.666E+02 -.109E+01 -.852E+02 -.293E-01 -.776E-02 -.673E-02
0.349E+03 -.512E+03 -.689E+03 -.376E+03 0.551E+03 0.753E+03 0.225E+02 -.287E+02 -.492E+02 0.120E-01 -.754E-02 -.997E-02
0.632E+03 0.234E+01 0.135E+03 -.932E+03 -.231E+03 -.410E+03 0.951E+02 0.901E+02 0.931E+02 0.332E-01 -.192E-01 -.137E-01
0.317E+02 0.969E+02 0.654E+03 -.288E+02 -.100E+03 -.670E+03 0.622E+01 0.117E+01 0.875E+01 -.117E-02 -.419E-02 -.535E-04
0.607E+03 0.250E+03 0.308E+03 -.703E+03 -.312E+03 -.375E+03 0.650E+02 0.436E+02 0.621E+02 0.388E-02 -.103E-01 0.809E-02
0.783E+02 0.820E+01 0.190E+03 -.749E+02 -.106E+02 -.199E+03 0.542E+01 0.159E+02 0.295E+01 -.281E-01 -.535E-01 -.943E-02
-.271E+03 -.115E+03 0.273E+03 0.447E+03 -.294E+01 -.446E+03 -.858E+02 0.660E+02 0.962E+02 -.294E-01 -.162E-01 0.785E-02
-.377E+03 0.157E+03 -.402E+03 0.412E+03 -.149E+03 0.477E+03 -.219E+02 -.243E+02 -.603E+02 -.127E-01 0.937E-02 -.367E-02
-.334E+03 0.511E+02 0.571E+03 0.355E+03 -.752E+02 -.626E+03 -.178E+02 0.212E+02 0.541E+02 -.416E-02 0.404E-02 -.189E-02
0.499E+03 -.282E+03 -.248E+03 -.549E+03 0.327E+03 0.282E+03 0.465E+02 -.358E+02 -.228E+02 0.395E-02 0.779E-02 0.186E-02
0.509E+03 -.277E+03 0.669E+03 -.575E+03 0.271E+03 -.765E+03 0.513E+02 0.160E+02 0.641E+02 0.457E-03 0.408E-02 0.838E-03
-.149E+03 0.954E+02 0.564E+03 0.187E+03 -.119E+03 -.615E+03 -.360E+02 0.199E+02 0.457E+02 -.426E-02 0.313E-02 0.107E-02
0.551E+03 -.677E+02 0.369E+03 -.644E+03 0.823E+02 -.366E+03 0.730E+02 -.182E+02 -.286E+01 -.916E-03 0.592E-02 0.613E-02
-.555E+03 0.219E+02 0.397E+03 0.627E+03 -.647E+01 -.409E+03 -.625E+02 -.112E+02 0.980E+01 -.606E-02 0.430E-02 -.121E-02
0.361E+03 -.136E+03 -.307E+03 -.442E+03 0.151E+03 0.457E+03 0.471E+02 0.481E+01 -.960E+02 -.129E-01 0.145E-01 0.251E-02
0.918E+01 -.417E+03 -.176E+03 -.111E+02 0.465E+03 0.169E+03 -.529E+01 -.494E+02 -.145E+00 -.325E-02 -.698E-02 0.322E-01
0.364E+02 0.267E+03 0.294E+03 -.427E+02 -.286E+03 -.334E+03 -.944E+01 0.101E+02 0.408E+02 0.793E-02 -.415E-02 -.241E-02
-.142E+02 -.271E+02 -.278E+01 0.145E+02 0.277E+02 0.334E+01 0.267E+01 0.156E+01 0.145E+01 -.750E-02 -.326E-02 -.157E-02
0.185E+02 -.598E+02 0.580E+02 -.154E+02 0.662E+02 -.583E+02 0.370E+00 -.544E+01 -.190E+00 -.951E-03 0.267E-03 0.115E-02
-----------------------------------------------------------------------------------------------
0.719E+01 -.108E+03 -.390E+02 -.231E-13 0.583E-12 0.639E-13 -.711E+01 0.108E+03 0.390E+02 -.855E-01 -.137E+00 -.254E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.29425 4.70414 7.06062 -21.950027 -21.030091 -8.207420
2.12614 5.72813 7.26643 -5.949988 -1.284999 3.901753
2.39873 5.11099 0.63075 3.754863 -11.112431 -13.178615
2.17033 4.64503 4.59890 2.543367 -4.627852 28.129125
3.26632 3.84380 5.61876 -2.887385 12.621378 2.616536
3.75372 1.59928 6.08155 2.046274 0.664094 -0.483701
0.89046 3.01430 6.93903 3.726793 100.100602 -40.213955
1.18266 3.86753 5.02735 3.693142 4.267294 15.373818
7.29219 3.85885 8.40566 11.382792 -0.013693 -1.743389
8.14821 2.73973 7.43690 -12.196198 32.645426 -14.397355
8.01900 6.27342 7.59930 -47.487956 -38.451775 -63.645572
6.71041 5.36584 7.94116 195.429722 133.222447 164.549304
7.09107 6.33470 4.94105 24.222603 5.737164 22.308412
8.34287 6.07766 6.04980 -89.402461 51.553002 77.142030
8.95533 8.23099 4.78583 -7.927708 -1.568299 -9.568346
7.27025 7.71580 4.87746 14.836047 0.354445 12.187474
8.07295 1.12217 3.31974 15.676807 7.948495 6.377662
8.95187 0.68536 4.75312 12.141225 -5.995656 -57.766090
3.21330 3.46217 7.62485 1.220208 0.481541 6.371723
3.87524 5.58611 7.11054 27.412695 21.994632 2.247599
2.59238 7.33603 7.59529 -0.191916 2.135948 -5.253542
1.76176 3.81657 0.86968 1.280594 -0.163359 -1.390653
2.21101 5.60298 1.56885 -9.041742 12.589376 25.656651
3.71571 5.18462 0.68554 9.113324 -4.984102 -0.891014
2.36872 4.25567 3.62829 -4.245982 -44.638922 -40.620065
2.75556 5.46979 4.10352 17.027772 49.178939 8.251412
4.36771 4.05268 5.06762 10.793805 7.554294 -4.495598
4.78217 1.77115 5.38044 13.177293 -5.310721 -3.273327
3.35053 0.42120 5.85409 -3.601960 -3.748155 -1.180730
4.06406 1.63811 7.31097 0.858604 -0.821275 4.592107
0.79613 2.19643 7.15216 2.633033 -120.086054 21.260230
0.91232 3.65054 7.86283 4.287490 17.986424 16.967151
0.43886 3.24809 4.47041 -8.727059 -60.458962 -3.571637
0.41236 4.53499 4.35067 -9.445292 50.182375 -11.924969
6.28124 3.25724 8.65330 -9.461563 -5.316492 3.424987
8.08768 4.03657 0.31598 4.339782 -0.838740 8.077517
8.29975 1.85501 7.93815 -0.097415 -31.518787 17.066701
7.07126 3.00270 6.21135 -5.203270 -14.819091 -2.990348
8.11604 7.16906 7.87954 -17.563986 106.468477 0.121649
-0.42783 6.07445 8.27746 67.671070 -63.666790 66.933667
6.27161 5.96853 8.88085 -4.818711 10.107809 14.949661
6.24731 5.01915 7.52833 -204.351470 -138.423870 -181.402288
7.39856 6.02722 3.18889 9.157431 -2.369478 -7.896918
6.32577 5.87934 4.42898 -31.173542 -18.718988 -5.242431
7.62579 4.37097 6.59025 8.783062 13.472363 -5.577536
-0.15494 5.72144 5.53138 89.669571 -52.192932 -76.792392
0.38804 8.50096 5.85753 13.180767 -16.127589 14.716304
0.39732 7.69596 3.70370 2.982582 -2.837434 -1.122787
6.47314 8.43251 5.47211 -4.245061 8.710601 11.664196
6.63376 7.56201 4.00515 -14.859253 9.986297 -32.439237
8.73744 0.65696 2.35827 1.835054 -3.340727 -5.479399
6.93680 1.24762 3.34508 -19.879836 -3.606753 -0.266477
1.10529 0.92992 4.63058 10.089940 4.231593 -2.084312
8.52862 0.73772 5.60784 -33.732050 20.715403 53.829737
2.25539 5.98332 8.77701 -7.211484 -0.718915 -7.625513
3.34516 2.66618 5.44664 -15.693746 -9.107560 0.487169
1.06921 5.28315 6.72899 2.922711 2.110377 2.007432
8.13650 2.23861 3.33218 3.456636 0.879702 -0.486392
-----------------------------------------------------------------------------------
total drift: -0.011667 0.013225 -0.000761
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -81.1986596063 eV
energy without entropy= -81.1881573015 energy(sigma->0) = -81.19515884
d Force =-0.1544643E+03[-0.687E+03, 0.378E+03] d Energy =-0.1474974E+03-0.697E+01
d Force = 0.4078117E+03[-0.368E+04, 0.450E+04] d Ewald =-0.3455299E+03 0.753E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 147.497373 1 .order 154.464318 -377.631899 686.560535
(g-gl).g = 0.378E+03 g.g = 0.378E+03 gl.gl = 0.000E+00
g(Force) = 0.378E+03 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.36395 (harmonic = 0.35485) maximal distance =0.44852188
next E = -297.750691 (d E = -69.05466)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3462
total energy-change (2. order) : 0.1442359E+03 (-0.3521720E+04)
number of electron 337.9999996 magnetization
augmentation part 46.3547819 magnetization
free energy = 0.630372143643E+02 energy without entropy= 0.630336557732E+02
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.3771576E+03 (-0.4326140E+03)
number of electron 337.9999998 magnetization
augmentation part 52.6426973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5983
0.5983
free energy = -0.314120434813E+03 energy without entropy= -0.314142484851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.1754440E+02 (-0.1615899E+02)
number of electron 337.9999998 magnetization
augmentation part 50.6540405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1187
1.1187 1.1187
free energy = -0.296576039248E+03 energy without entropy= -0.296600950602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1060951E+02 (-0.7770741E+01)
number of electron 337.9999998 magnetization
augmentation part 48.4171920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0423
1.3707 1.0990 0.6572
free energy = -0.285966526162E+03 energy without entropy= -0.286007197432E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) :-0.4098825E+00 (-0.8068681E+00)
number of electron 337.9999997 magnetization
augmentation part 48.5209816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
2.2756 0.9945 0.9945 1.1157
free energy = -0.286376408629E+03 energy without entropy= -0.286416435276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.2037267E+00 (-0.3301621E+00)
number of electron 337.9999997 magnetization
augmentation part 48.4750872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.5627 0.9798 0.9798 0.9583 0.9583
free energy = -0.286172681915E+03 energy without entropy= -0.286195499050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.5527428E-02 (-0.5621050E-01)
number of electron 337.9999997 magnetization
augmentation part 48.6358407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.5161 1.1344 1.1344 1.0099 0.9428 0.9428
free energy = -0.286167154487E+03 energy without entropy= -0.286197537580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3209955E-01 (-0.2617253E-01)
number of electron 337.9999997 magnetization
augmentation part 48.6133437 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2106
2.5124 1.1770 1.1770 0.9336 0.9336 0.8702 0.8702
free energy = -0.286135054933E+03 energy without entropy= -0.286172291053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1451705E-02 (-0.5880966E-02)
number of electron 337.9999997 magnetization
augmentation part 48.6113314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.5073 1.3516 1.3516 0.9656 0.9656 0.8925 0.7579 0.7579
free energy = -0.286136506638E+03 energy without entropy= -0.286171951961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.6842455E-03 (-0.5445109E-03)
number of electron 337.9999997 magnetization
augmentation part 48.6074627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.5268 1.8516 1.2335 1.0443 1.0443 0.9642 0.8603 0.8603 0.5976
free energy = -0.286135822392E+03 energy without entropy= -0.286171530595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1670365E-03 (-0.2869153E-03)
number of electron 337.9999997 magnetization
augmentation part 48.6148973 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.5466 2.1199 1.0647 1.0647 0.9299 0.9299 1.1370 1.0659 0.7067 0.7067
free energy = -0.286135655356E+03 energy without entropy= -0.286171230675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.7256349E-04 (-0.7417480E-04)
number of electron 337.9999997 magnetization
augmentation part 48.6186524 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
2.5530 2.3677 1.2673 1.2673 1.0540 1.0540 0.9106 0.9106 0.9224 0.7187
0.7187
free energy = -0.286135727919E+03 energy without entropy= -0.286171088721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.3893025E-04 (-0.1456194E-04)
number of electron 337.9999997 magnetization
augmentation part 48.6184472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
2.6025 2.4224 1.8215 1.0679 1.0679 0.9493 0.9493 1.0684 0.9859 0.9859
0.7590 0.7113
free energy = -0.286135766849E+03 energy without entropy= -0.286171012062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) :-0.1059129E-04 (-0.3967242E-05)
number of electron 337.9999997 magnetization
augmentation part 48.6174402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
3.1676 2.4924 2.0502 1.0695 1.0695 1.1748 1.1748 0.9305 0.9305 0.9871
0.9871 0.7095 0.7095
free energy = -0.286135777441E+03 energy without entropy= -0.286170930861E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.8628955E-05 (-0.2053219E-05)
number of electron 337.9999997 magnetization
augmentation part 48.6174402 magnetization
free energy = -0.286135786070E+03 energy without entropy= -0.286170894453E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.7622 2 -57.6350 3 -60.2705 4 -59.0526 5 -58.3327
6 -60.9965 7 -59.4731 8 -59.2333 9 -58.2368 10 -58.5278
11 -58.9199 12 -58.7488 13 -58.9269 14 -59.6771 15 -58.7472
16 -58.9158 17 -57.5817 18 -58.4491 19 -81.4422 20 -81.9237
21 -80.4756 22 -80.7300 23 -81.5207 24 -80.8135 25 -81.5517
26 -82.8008 27 -81.1302 28 -81.1110 29 -81.6969 30 -81.4823
31 -83.2331 32 -83.0312 33 -82.4249 34 -81.9078 35 -81.3127
36 -81.0197 37 -81.8347 38 -80.3875 39 -82.3539 40 -82.1885
41 -81.1588 42 -83.1412 43 -79.9344 44 -82.8440 45 -81.9945
46 -84.8932 47 -82.2032 48 -81.4391 49 -81.8142 50 -81.6495
51 -80.7374 52 -81.2328 53 -81.2474 54 -82.3627 55 -76.8855
56 -78.2087 57 -39.9009 58 -37.6452
E-fermi : -1.9266 XC(G=0): -7.7062 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -32.8327 2.00000
2 -30.2560 2.00000
3 -30.0106 2.00000
4 -29.3122 2.00000
5 -29.2189 2.00000
6 -28.8512 2.00000
7 -28.7353 2.00000
8 -28.4803 2.00000
9 -28.1975 2.00000
10 -27.7964 2.00000
11 -27.6896 2.00000
12 -27.5542 2.00000
13 -27.4561 2.00000
14 -27.3102 2.00000
15 -27.2959 2.00000
16 -26.8951 2.00000
17 -26.8833 2.00000
18 -26.5533 2.00000
19 -26.3606 2.00000
20 -26.2803 2.00000
21 -26.1299 2.00000
22 -26.0722 2.00000
23 -26.0194 2.00000
24 -25.8906 2.00000
25 -25.7737 2.00000
26 -25.6694 2.00000
27 -25.6044 2.00000
28 -25.4250 2.00000
29 -25.1768 2.00000
30 -25.1330 2.00000
31 -25.0128 2.00000
32 -24.9142 2.00000
33 -24.9049 2.00000
34 -24.6980 2.00000
35 -24.0085 2.00000
36 -23.5954 2.00000
37 -23.4434 2.00000
38 -21.6320 2.00000
39 -17.2981 2.00000
40 -16.7701 2.00000
41 -15.7407 2.00000
42 -15.3027 2.00000
43 -15.1461 2.00000
44 -14.8204 2.00000
45 -14.7419 2.00000
46 -14.1749 2.00000
47 -13.5205 2.00000
48 -13.4298 2.00000
49 -13.1783 2.00000
50 -13.0924 2.00000
51 -12.7036 2.00000
52 -12.4785 2.00000
53 -12.2644 2.00000
54 -12.1340 2.00000
55 -12.0381 2.00000
56 -11.8042 2.00000
57 -11.6700 2.00000
58 -11.5315 2.00000
59 -11.2935 2.00000
60 -11.1783 2.00000
61 -11.0442 2.00000
62 -10.9579 2.00000
63 -10.8342 2.00000
64 -10.6752 2.00000
65 -10.5617 2.00000
66 -10.5331 2.00000
67 -10.4197 2.00000
68 -10.2913 2.00000
69 -10.1928 2.00000
70 -10.0753 2.00000
71 -10.0278 2.00000
72 -9.8973 2.00000
73 -9.8213 2.00000
74 -9.7510 2.00000
75 -9.6389 2.00000
76 -9.6047 2.00000
77 -9.5637 2.00000
78 -9.3645 2.00000
79 -9.2911 2.00000
80 -9.1928 2.00000
81 -9.1637 2.00000
82 -9.1288 2.00000
83 -9.0105 2.00000
84 -8.9423 2.00000
85 -8.9249 2.00000
86 -8.7553 2.00000
87 -8.7086 2.00000
88 -8.6457 2.00000
89 -8.4378 2.00000
90 -8.4065 2.00000
91 -8.3712 2.00000
92 -8.2718 2.00000
93 -8.0422 2.00000
94 -7.9180 2.00000
95 -7.8126 2.00000
96 -7.6722 2.00000
97 -7.5314 2.00000
98 -7.4692 2.00000
99 -7.3523 2.00000
100 -7.0907 2.00000
101 -7.0615 2.00000
102 -6.8630 2.00000
103 -6.7588 2.00000
104 -6.6509 2.00000
105 -6.5649 2.00000
106 -6.5385 2.00000
107 -6.5246 2.00000
108 -6.4217 2.00000
109 -6.4071 2.00000
110 -6.2829 2.00000
111 -6.2041 2.00000
112 -6.0788 2.00000
113 -5.9669 2.00000
114 -5.8711 2.00000
115 -5.7987 2.00000
116 -5.7890 2.00000
117 -5.7813 2.00000
118 -5.7252 2.00000
119 -5.7098 2.00000
120 -5.6520 2.00000
121 -5.6098 2.00000
122 -5.5481 2.00000
123 -5.4793 2.00000
124 -5.4283 2.00000
125 -5.4046 2.00000
126 -5.3487 2.00000
127 -5.2622 2.00000
128 -5.2366 2.00000
129 -5.2021 2.00000
130 -5.1293 2.00000
131 -5.0962 2.00000
132 -5.0302 2.00000
133 -5.0063 2.00000
134 -4.9766 2.00000
135 -4.8678 2.00000
136 -4.7948 2.00000
137 -4.7728 2.00000
138 -4.6920 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.230 13.605 0.001 0.006 0.007 -0.004 -0.018 -0.023
13.605 18.093 0.001 0.008 0.010 -0.005 -0.024 -0.030
0.001 0.001 -4.392 0.007 -0.009 8.606 -0.013 0.016
0.006 0.008 0.007 -4.383 -0.002 -0.013 8.590 0.005
0.007 0.010 -0.009 -0.002 -4.384 0.016 0.005 8.593
-0.004 -0.005 8.606 -0.013 0.016 -19.006 0.027 -0.031
-0.018 -0.024 -0.013 8.590 0.005 0.027 -18.977 -0.010
-0.023 -0.030 0.016 0.005 8.593 -0.031 -0.010 -18.980
total augmentation occupancy for first ion, spin component: 1
7.318 -3.422 0.251 0.075 0.207 0.049 0.024 0.058
-3.422 1.812 -0.158 -0.131 -0.235 -0.029 -0.021 -0.042
0.251 -0.158 1.473 0.117 -0.049 0.150 -0.005 0.016
0.075 -0.131 0.117 1.397 -0.059 -0.005 0.114 0.000
0.207 -0.235 -0.049 -0.059 1.481 0.016 0.000 0.125
0.049 -0.029 0.150 -0.005 0.016 0.019 -0.002 0.004
0.024 -0.021 -0.005 0.114 0.000 -0.002 0.012 0.000
0.058 -0.042 0.016 0.000 0.125 0.004 0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 3076.20280 1268.32276 -6756.29020 -89.51136 208.97716 71.31584
Hartree 11416.09600 9527.46057 2282.98701 -169.07904 101.55791 26.96724
E(xc) -1784.91117 -1783.45193 -1784.35084 0.42961 0.41052 0.35437
Local -19696.84438-15978.75076 -701.81635 298.65875 -274.29763 -85.12935
n-local -1559.11493 -1558.29747 -1549.41063 1.32092 2.42179 -0.96138
augment 647.15129 649.36357 641.75741 -5.88689 -4.81999 -0.89384
Kinetic 7344.52233 7337.48813 7284.13132 -45.50954 -34.87908 -4.43297
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 48.9834495 68.0163496 22.8892159 -9.5775344 -0.6293166 7.2199109
in kB 106.2455671 147.5281081 49.6469265 -20.7737631 -1.3649936 15.6600553
external PRESSURE = 101.1402006 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.103E+03 -.112E+02 -.168E+02 0.948E+02 0.101E+02 0.103E+02 0.672E+01 0.752E+00 0.490E+01 0.253E-02 0.163E-02 0.889E-03
-.101E+03 -.134E+03 -.711E+02 0.964E+02 0.129E+03 0.669E+02 0.580E+01 0.844E+01 0.666E+01 0.128E-03 -.469E-03 0.819E-03
-.735E+02 -.578E+02 -.192E+03 0.728E+02 0.583E+02 0.189E+03 0.142E+01 0.273E+00 0.328E+01 0.167E-02 -.474E-03 0.203E-02
-.116E+03 0.458E+02 0.151E+03 0.116E+03 -.567E+02 -.146E+03 0.372E+01 0.500E+01 -.563E+01 0.842E-03 0.739E-03 -.222E-02
-.108E+03 -.117E+02 0.941E+02 0.104E+03 0.204E+02 -.926E+02 0.557E+01 -.755E+01 -.212E+01 0.179E-02 0.330E-02 -.164E-02
-.686E+02 0.198E+03 -.503E+01 0.705E+02 -.198E+03 0.524E+01 0.479E+00 -.281E+00 -.531E+00 0.908E-03 0.323E-02 -.165E-02
0.836E+01 0.689E+02 -.187E+02 -.223E+02 -.621E+02 0.112E+02 0.835E+01 -.488E+01 0.732E+01 -.907E-03 0.252E-02 -.195E-03
-.140E+03 0.822E+02 0.870E+02 0.146E+03 -.803E+02 -.785E+02 -.817E+01 -.239E+01 -.867E+01 -.156E-02 0.808E-03 -.225E-02
0.109E+03 0.883E+02 -.205E+03 -.106E+03 -.846E+02 0.197E+03 -.165E+01 -.482E+01 0.103E+02 -.239E-02 0.349E-02 0.306E-02
0.109E+03 0.142E+03 -.189E+03 -.105E+03 -.133E+03 0.192E+03 -.516E+01 -.799E+01 -.196E+01 -.292E-02 0.301E-02 0.998E-03
0.131E+03 -.114E+03 -.144E+03 -.139E+03 0.105E+03 0.139E+03 0.525E+01 0.645E+01 0.413E+01 -.177E-02 -.183E-02 0.274E-02
0.511E+02 -.852E+02 -.260E+03 -.356E+02 0.842E+02 0.268E+03 -.883E+01 0.728E+00 -.816E+00 -.123E-02 -.219E-03 0.217E-02
0.106E+03 -.789E+02 0.141E+03 -.963E+02 0.835E+02 -.138E+03 -.612E+01 -.484E+01 -.435E+01 -.291E-02 -.221E-02 -.228E-02
0.217E+03 -.119E+03 -.567E+02 -.240E+03 0.120E+03 0.655E+02 0.847E+01 -.313E+01 -.460E+01 -.389E-02 -.719E-03 0.243E-03
0.823E+01 -.640E+02 0.174E+03 -.162E+02 0.709E+02 -.177E+03 0.695E+01 -.565E+01 0.142E+01 -.235E-02 -.213E-02 -.884E-03
0.730E+02 -.669E+02 0.102E+03 -.648E+02 0.627E+02 -.102E+03 -.799E+01 0.447E+01 -.747E+00 -.167E-02 -.342E-02 -.170E-02
0.395E+02 -.843E+02 0.221E+03 -.332E+02 0.937E+02 -.216E+03 -.448E+01 -.706E+01 -.522E+01 -.216E-02 0.179E-02 -.655E-03
0.489E+01 0.326E+02 0.224E+03 -.777E+01 -.384E+02 -.236E+03 0.339E+01 0.371E+01 0.705E+01 -.188E-02 -.135E-03 -.135E-02
-.274E+03 0.389E+03 -.422E+03 0.279E+03 -.427E+03 0.454E+03 -.375E+01 0.393E+02 -.338E+02 0.404E-02 0.794E-02 0.360E-02
-.235E+03 -.445E+03 -.973E+02 0.275E+03 0.490E+03 0.989E+02 -.392E+02 -.448E+02 -.127E+01 0.631E-02 -.306E-02 0.132E-03
-.335E+03 -.572E+03 -.141E+03 0.345E+03 0.613E+03 0.130E+03 -.953E+01 -.439E+02 0.105E+02 -.129E-02 -.990E-02 -.412E-02
-.213E+02 0.458E+03 -.492E+03 0.157E+01 -.495E+03 0.496E+03 0.226E+02 0.396E+02 0.365E+00 -.798E-04 0.666E-02 0.318E-02
-.117E+03 -.363E+03 -.218E+03 0.112E+03 0.385E+03 0.271E+03 0.487E+01 -.212E+02 -.548E+02 0.265E-02 -.387E-02 0.214E-02
-.438E+03 -.884E+02 -.441E+03 0.486E+03 0.859E+02 0.437E+03 -.492E+02 0.266E+01 0.647E+01 0.765E-02 -.127E-02 0.524E-02
-.278E+03 0.177E+03 0.556E+03 0.289E+03 -.189E+03 -.613E+03 -.111E+02 0.910E+01 0.567E+02 0.327E-02 0.327E-02 -.338E-02
-.404E+03 -.514E+03 0.387E+03 0.424E+03 0.584E+03 -.390E+03 -.191E+02 -.649E+02 0.382E+01 0.264E-02 -.275E-02 -.157E-02
-.296E+03 0.456E+01 0.468E+03 0.341E+03 -.325E+01 -.490E+03 -.464E+02 0.570E+00 0.227E+02 0.520E-02 0.703E-02 -.556E-02
-.213E+03 0.235E+03 0.362E+03 0.253E+03 -.226E+03 -.390E+03 -.408E+02 -.123E+02 0.300E+02 0.387E-02 0.658E-02 -.480E-02
-.130E+03 0.364E+03 0.899E+02 0.116E+03 -.411E+03 -.994E+02 0.148E+02 0.502E+02 0.101E+02 0.124E-02 -.163E-02 -.482E-02
-.183E+03 0.399E+03 -.545E+03 0.196E+03 -.396E+03 0.594E+03 -.129E+02 -.451E+01 -.510E+02 0.446E-02 0.849E-02 0.581E-03
-.227E+03 0.584E+03 -.287E+03 0.257E+03 -.660E+03 0.290E+03 -.248E+02 0.680E+02 -.236E+01 -.293E-02 0.537E-02 -.170E-02
-.427E+02 0.141E+03 -.415E+03 0.551E+02 -.123E+03 0.464E+03 -.155E+02 -.223E+02 -.500E+02 -.151E-02 0.442E-02 0.354E-02
0.421E+02 0.285E+03 0.604E+03 -.609E+02 -.329E+03 -.641E+03 0.202E+02 0.421E+02 0.361E+02 -.316E-02 0.490E-02 -.260E-02
0.152E+03 0.608E+02 0.676E+03 -.185E+03 -.422E+02 -.711E+03 0.333E+02 -.278E+02 0.243E+02 -.530E-02 0.271E-04 -.342E-02
0.326E+03 0.392E+03 -.488E+03 -.368E+03 -.419E+03 0.502E+03 0.429E+02 0.274E+02 -.142E+02 -.205E-03 0.850E-02 0.679E-02
0.762E+02 0.121E+03 -.641E+03 -.466E+02 -.115E+03 0.681E+03 -.311E+02 -.665E+01 -.396E+02 -.577E-02 0.509E-02 0.461E-02
0.109E+03 0.540E+03 -.586E+03 -.101E+03 -.591E+03 0.614E+03 -.975E+01 0.498E+02 -.274E+02 -.461E-02 0.357E-02 0.184E-02
0.472E+03 0.292E+03 0.198E+03 -.497E+03 -.297E+03 -.228E+03 0.221E+02 0.722E+00 0.322E+02 -.772E-03 0.609E-02 -.100E-02
0.198E+03 -.574E+03 -.481E+03 -.208E+03 0.644E+03 0.488E+03 0.876E+01 -.651E+02 -.541E+01 -.382E-02 -.448E-02 0.103E-02
-.481E+02 -.333E+03 -.635E+03 0.942E+02 0.325E+03 0.683E+03 -.449E+02 0.726E+01 -.463E+02 -.346E-02 -.403E-02 0.347E-02
0.262E+03 -.389E+03 -.605E+03 -.286E+03 0.413E+03 0.646E+03 0.235E+02 -.244E+02 -.410E+02 0.103E-03 -.535E-02 0.573E-02
0.336E+03 -.524E+02 0.136E+02 -.394E+03 0.369E+02 -.750E+02 0.519E+02 0.138E+02 0.546E+02 -.687E-03 0.884E-03 -.168E-03
0.220E+03 0.368E+02 0.701E+03 -.215E+03 -.457E+02 -.732E+03 -.648E+01 0.111E+02 0.325E+02 -.591E-02 -.382E-02 -.204E-02
0.500E+03 -.788E+00 0.377E+03 -.566E+03 -.293E+02 -.381E+03 0.625E+02 0.292E+02 0.489E+01 -.690E-03 -.203E-02 -.317E-02
0.263E+03 0.830E+02 0.358E+02 -.274E+03 -.973E+02 -.446E+02 0.101E+02 0.271E+02 0.705E+01 -.407E-02 0.301E-02 -.745E-03
-.270E+03 -.353E+03 0.145E+03 0.354E+03 0.377E+03 -.179E+03 -.711E+02 -.125E+02 0.361E+02 -.376E-02 -.162E-02 -.406E-03
-.284E+03 -.245E+03 -.229E+03 0.316E+03 0.240E+03 0.278E+03 -.315E+02 0.537E+01 -.488E+02 -.489E-02 -.445E-02 -.225E-02
-.279E+03 -.577E+02 0.615E+03 0.298E+03 0.399E+02 -.657E+03 -.198E+02 0.182E+02 0.442E+02 -.431E-02 -.551E-02 -.756E-04
0.485E+03 -.251E+03 -.234E+03 -.514E+03 0.277E+03 0.275E+03 0.285E+02 -.261E+02 -.408E+02 0.250E-02 -.737E-02 -.172E-02
0.496E+03 -.925E+02 0.578E+03 -.533E+03 0.104E+03 -.627E+03 0.363E+02 -.116E+02 0.473E+02 -.370E-03 -.705E-02 -.154E-02
-.119E+03 0.616E+02 0.516E+03 0.143E+03 -.794E+02 -.555E+03 -.248E+02 0.182E+02 0.404E+02 -.675E-02 0.111E-02 0.173E-02
0.487E+03 -.814E+02 0.419E+03 -.545E+03 0.721E+02 -.419E+03 0.569E+02 0.994E+01 -.515E+00 -.604E-03 0.198E-02 -.362E-02
-.427E+03 0.153E+03 0.393E+03 0.476E+03 -.138E+03 -.397E+03 -.496E+02 -.162E+02 0.331E+01 -.338E-02 0.257E-02 -.168E-02
0.227E+03 0.112E+03 -.152E+03 -.258E+03 -.934E+02 0.207E+03 0.310E+02 -.192E+02 -.535E+02 -.276E-02 0.997E-03 -.146E-02
-.104E+03 -.505E+03 -.362E+03 0.916E+02 0.546E+03 0.367E+03 0.145E+02 -.436E+02 -.427E+01 -.186E-02 -.373E-02 0.103E-02
-.797E+02 0.264E+03 0.220E+03 0.416E+02 -.278E+03 -.237E+03 0.377E+02 0.124E+02 0.169E+02 -.492E-03 0.584E-02 -.198E-02
-.479E+01 -.128E+02 -.926E+01 0.401E+01 0.137E+02 0.872E+01 0.434E+01 0.245E+01 0.157E+01 -.207E-03 0.930E-04 0.256E-03
0.312E+02 -.497E+02 0.711E+02 -.309E+02 0.556E+02 -.719E+02 -.868E-01 -.612E+01 0.125E+00 -.545E-03 0.742E-03 -.298E-03
-----------------------------------------------------------------------------------------------
0.212E+02 0.748E+01 -.176E+02 0.430E-12 -.490E-12 0.284E-13 -.212E+02 -.751E+01 0.176E+02 -.480E-01 0.322E-01 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.20078 4.65831 7.05610 -1.119211 -0.301390 -1.612298
1.95932 5.59780 7.22426 1.488030 3.171947 2.414341
2.35666 5.06017 0.58078 0.754657 0.738539 0.257617
2.15164 4.63941 4.72298 3.378554 -5.931275 0.017970
3.20317 3.90644 5.64035 2.244449 1.178718 -0.576026
3.73297 1.60444 6.08781 2.409580 -0.224323 -0.316798
0.69683 3.33317 6.83861 -5.579104 1.842352 -0.245328
0.87326 4.02100 5.16657 -1.457971 -0.508968 -0.194695
7.31872 3.90244 8.32566 0.987103 -1.070543 1.586010
8.14775 2.92134 7.29437 -1.158743 0.617364 0.922120
8.03260 6.22359 7.47507 -1.975388 -2.746773 -0.894451
6.81422 5.36933 7.88200 6.727463 -0.296473 7.545045
7.32142 6.21097 4.96436 3.391306 -0.278791 -2.085392
8.41871 5.81261 6.06801 -14.613412 -2.337157 4.194980
8.89765 8.21742 4.78106 -1.049904 1.265618 -1.860405
7.36692 7.69345 4.90578 0.256130 0.248670 -0.616263
8.11514 1.14743 3.38784 1.854387 2.306734 0.110531
8.90026 0.69698 4.71884 0.501512 -2.087616 -5.093024
3.26033 3.58323 7.96901 0.867860 1.673509 -2.194727
4.10221 5.62901 7.08220 0.598788 -0.188421 0.276114
2.25148 6.95632 6.81143 0.053221 -2.161340 0.140089
1.66007 3.76538 0.61151 2.864271 2.221856 3.984158
2.21512 5.58120 1.80423 -0.579184 0.881135 -1.741709
3.75048 4.95189 0.39291 -1.024105 0.227818 2.383076
2.37890 4.32402 3.44999 -0.087689 -2.804459 -0.719612
2.45167 5.85377 4.73544 0.421468 5.826218 0.782348
4.46544 3.98775 5.04289 -0.817238 1.886877 0.254215
4.86247 1.87551 5.29873 -0.413411 -2.608512 1.509664
3.30364 0.29039 5.82049 0.507996 2.864919 0.626928
4.07642 1.69272 7.45103 -0.114547 -1.733228 -2.713186
1.15342 2.22741 6.87286 4.837950 -7.850872 0.578973
1.13576 4.04611 7.88098 -3.081247 -3.790333 -0.770100
0.46109 3.03160 4.42177 1.404436 -2.213690 -0.784733
-0.08246 4.85452 4.65148 -0.103200 -9.188845 -10.375385
6.18223 3.19853 8.68566 0.716245 0.451949 0.137878
8.17448 4.06920 0.38473 -1.510750 -0.873974 -0.046124
8.34431 1.77518 7.92262 -1.405176 -1.358478 1.160679
7.24438 2.79300 6.08186 -2.471811 -4.432681 2.526330
7.84500 7.46623 7.53082 -1.407556 5.321714 0.997592
-0.10305 6.00123 8.35286 1.195234 -0.676452 2.398971
6.22105 6.01499 8.95081 0.130929 -0.135496 0.246074
6.04393 5.16338 7.00971 -5.707007 -1.683688 -6.885699
7.72053 5.77723 3.48024 -1.306234 2.138413 1.436920
6.17245 5.71393 4.94216 -3.348399 -0.879929 0.308070
8.15502 4.25146 6.28961 -1.475062 12.913373 -1.747926
0.42242 6.02235 5.64814 12.579467 12.097703 2.307968
0.53150 8.04947 5.92827 0.523162 0.690973 0.052641
0.43361 7.66373 3.60756 -0.202173 0.360727 2.230477
6.69536 8.29139 5.92045 -0.538945 0.338392 0.036548
6.60146 7.91490 3.85693 -0.754671 -0.338901 -1.995742
8.79268 0.61234 2.27954 -1.095080 0.378894 0.750223
6.80449 0.89366 3.41956 -0.494423 0.653688 -0.601923
1.19166 1.09045 4.64558 -0.710199 -1.930939 -0.259787
8.32206 1.07319 5.79692 -0.097803 -0.287267 1.276216
1.92245 6.00479 8.68093 1.613590 -2.534910 0.561883
2.87711 2.60024 5.65863 -0.458007 -2.032034 -0.093456
1.00331 5.10808 6.81314 3.563528 3.395583 1.030864
8.15094 2.24536 3.35454 0.286333 -0.205926 -0.618723
-----------------------------------------------------------------------------------
total drift: -0.013693 0.001770 -0.000552
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -286.1357860697 eV
energy without entropy= -286.1708944531 energy(sigma->0) = -286.14748886
d Force = 0.2227165E+03[ 0.874E+01, 0.437E+03] d Energy = 0.2049371E+03 0.178E+02
d Force = 0.1031140E+04[-0.281E+03, 0.234E+04] d Ewald = 0.1183563E+04-0.152E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1631034E+03 (-0.1672103E+04)
number of electron 337.9999982 magnetization
augmentation part 48.9555318 magnetization
free energy = -0.123032352929E+03 energy without entropy= -0.123044308902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 3894
total energy-change (2. order) :-0.1666180E+03 (-0.1658097E+03)
number of electron 337.9999981 magnetization
augmentation part 51.3390488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6406
0.6406
free energy = -0.289650324115E+03 energy without entropy= -0.289661994392E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.1068594E+02 (-0.8334803E+01)
number of electron 337.9999982 magnetization
augmentation part 50.2561600 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9910
0.9910 0.9910
free energy = -0.278964386132E+03 energy without entropy= -0.278976079457E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.5303995E+01 (-0.3766433E+01)
number of electron 337.9999985 magnetization
augmentation part 49.0628535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
0.9807 0.9807 0.3471
free energy = -0.273660391059E+03 energy without entropy= -0.273623743922E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.1757385E+00 (-0.2761766E+01)
number of electron 337.9999983 magnetization
augmentation part 49.3514073 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6746
0.9992 0.9992 0.4198 0.2802
free energy = -0.273836129579E+03 energy without entropy= -0.273848208608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.3745151E+00 (-0.1838529E+00)
number of electron 337.9999982 magnetization
augmentation part 49.3656255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
1.2713 1.2713 0.7103 0.7103 0.2852
free energy = -0.273461614460E+03 energy without entropy= -0.273487608499E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.1740172E+00 (-0.1325191E+00)
number of electron 337.9999983 magnetization
augmentation part 49.1314015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9866
2.2088 1.1207 0.9340 0.9340 0.3610 0.3610
free energy = -0.273287597245E+03 energy without entropy= -0.273210181452E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.1489630E-01 (-0.8854351E-01)
number of electron 337.9999984 magnetization
augmentation part 49.0543003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9872
2.3384 1.0442 1.0442 1.0243 0.6174 0.5226 0.3195
free energy = -0.273272700945E+03 energy without entropy= -0.273178160767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3200558E-01 (-0.3210871E+00)
number of electron 337.9999983 magnetization
augmentation part 49.2065992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9606
2.3525 0.9987 0.9987 1.0076 1.0076 0.3159 0.5020 0.5020
free energy = -0.273240695366E+03 energy without entropy= -0.273266955862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 3495
total energy-change (2. order) :-0.8511629E-02 (-0.1363966E-01)
number of electron 337.9999983 magnetization
augmentation part 49.2034956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
2.4221 1.1258 1.1258 0.8501 0.8501 0.7204 0.7204 0.3181 0.5077
free energy = -0.273249206995E+03 energy without entropy= -0.273279426322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 11) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) : 0.2340052E-01 (-0.2751117E-02)
number of electron 337.9999983 magnetization
augmentation part 49.1969184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0276
2.4932 1.3011 1.3011 1.0366 1.0366 0.8699 0.8699 0.3172 0.5250 0.5250
free energy = -0.273225806480E+03 energy without entropy= -0.273271306265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 12) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.4514504E-01 (-0.4303646E-02)
number of electron 337.9999983 magnetization
augmentation part 49.1800927 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0492
2.5258 1.4340 1.4340 1.1033 1.1033 0.9110 0.8077 0.8077 0.3173 0.5486
0.5486
free energy = -0.273180661438E+03 energy without entropy= -0.273197958812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 13) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.9064650E-03 (-0.1850539E-02)
number of electron 337.9999983 magnetization
augmentation part 49.1628548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0604
2.6010 1.5249 1.5249 1.1076 1.1076 0.9398 0.9398 0.9251 0.3173 0.5583
0.5583 0.6201
free energy = -0.273179754973E+03 energy without entropy= -0.273165611034E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 14) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.1125348E-02 (-0.3660853E-03)
number of electron 337.9999983 magnetization
augmentation part 49.1746836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.5857 1.6531 1.5339 1.1444 1.1444 1.0022 1.0022 0.9854 0.3173 0.5573
0.5573 0.7195 0.7195
free energy = -0.273180880321E+03 energy without entropy= -0.273179924083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 15) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.2929524E-03 (-0.3490103E-03)
number of electron 337.9999983 magnetization
augmentation part 49.1627108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.4946 2.0986 1.2917 1.2917 1.3228 1.1014 1.1014 0.9412 0.8152 0.8152
0.3173 0.5603 0.5603 0.5645
free energy = -0.273180587369E+03 energy without entropy= -0.273161913214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 16) ---------------------------------------
eigenvalue-minimisations : 3522
total energy-change (2. order) :-0.1901809E-03 (-0.5453522E-03)
number of electron 337.9999983 magnetization
augmentation part 49.1787534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
3.0839 2.4992 1.5215 1.5215 1.1184 1.1184 0.9730 0.9730 0.9565 0.8010
0.8010 0.3173 0.5479 0.5479 0.4808
free energy = -0.273180777550E+03 energy without entropy= -0.273182974891E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 17) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) : 0.7852896E-03 (-0.1718629E-03)
number of electron 337.9999983 magnetization
augmentation part 49.1701022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1797
3.4403 2.4949 1.5718 1.5718 1.1357 1.1357 1.1262 1.1262 0.8754 0.8754
0.8960 0.3173 0.7425 0.5495 0.5495 0.4667
free energy = -0.273179992260E+03 energy without entropy= -0.273169381154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 18) ---------------------------------------
eigenvalue-minimisations : 3603
total energy-change (2. order) :-0.2229214E-03 (-0.2606622E-04)
number of electron 337.9999983 magnetization
augmentation part 49.1675484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1918
3.7008 2.5638 1.5707 1.5707 1.1119 1.1119 1.2872 1.2872 0.9087 0.9087
0.3173 0.8295 0.8295 0.6853 0.5474 0.5474 0.4831
free energy = -0.273180215182E+03 energy without entropy= -0.273166482901E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 19) ---------------------------------------
eigenvalue-minimisations : 2757
total energy-change (2. order) : 0.9030842E-04 (-0.1627750E-04)
number of electron 337.9999983 magnetization
augmentation part 49.1701071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2337
3.9812 2.5405 1.5716 1.5716 1.5977 1.5977 1.1178 1.1178 0.9454 0.9454
0.9306 0.8419 0.8419 0.3173 0.7119 0.5479 0.5479 0.4809
free energy = -0.273180124873E+03 energy without entropy= -0.273170160876E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 20) ---------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) :-0.3683735E-04 (-0.2439364E-05)
number of electron 337.9999983 magnetization
augmentation part 49.1707264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2591
4.2769 2.6090 1.7499 1.7499 1.5109 1.5109 1.1128 1.1128 1.0464 1.0464
0.9278 0.9278 0.3173 0.8131 0.8131 0.8216 0.5481 0.5481 0.4802
free energy = -0.273180161710E+03 energy without entropy= -0.273171090021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 21) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) : 0.2773791E-05 (-0.9044358E-06)
number of electron 337.9999983 magnetization
augmentation part 49.1707264 magnetization
free energy = -0.273180158937E+03 energy without entropy= -0.273170285955E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -80.0251 32 -85.0504 33 -82.8616 34 -81.9255 35 -82.8453
36 -83.6205 37 -82.8038 38 -80.5669 39 -80.8694 40 -83.2937
41 -83.8720 42 -79.5609 43 -80.7390 44 -80.9742 45 -88.1701
46 -78.3366 47 -80.3337 48 -81.7310 49 -81.3374 50 -81.1449
51 -81.6211 52 -80.9283 53 -81.5566 54 -80.2353 55 -77.5245
56 -76.9205 57 -37.9088 58 -39.2132
E-fermi : -0.1949 XC(G=0): -7.7004 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2088.23524 760.31696 -6472.26301 216.99743 126.68778 291.58005
Hartree 10661.67354 9058.24050 2246.29046 111.54403 49.51738 148.09261
E(xc) -1793.02067 -1791.13137 -1791.28694 0.19625 0.32873 0.54172
Local -17974.93930-14972.47858 -884.70852 -294.34094 -138.03957 -402.18052
n-local -1564.53688 -1570.12276 -1566.40275 0.92872 -0.40937 4.19576
augment 649.75916 648.25418 642.51743 -5.48492 -5.05074 -5.37714
Kinetic 7402.33336 7403.95604 7296.35717 -53.70521 -36.21828 -39.24851
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 75.3859474 142.9164645 76.3853387 -23.8646261 -3.1840758 -2.3960220
in kB 163.5128357 309.9871683 165.6805248 -51.7626007 -6.9062907 -5.1969945
external PRESSURE = 213.0601763 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.264E+03 -.172E+03 0.554E+03 -.298E+03 0.196E+03 -.596E+03 0.252E+02 0.265E+01 0.383E+02 -.408E-02 0.148E-01 -.477E-03
0.395E+03 0.391E+03 -.473E+03 -.454E+03 -.423E+03 0.486E+03 0.559E+02 0.301E+02 -.113E+02 -.136E-02 0.717E-04 0.691E-03
-.116E+02 0.119E+03 -.665E+03 0.567E+02 -.109E+03 0.726E+03 -.403E+02 -.110E+02 -.533E+02 -.152E-02 0.117E-02 -.290E-02
0.999E+02 0.505E+03 -.536E+03 -.905E+02 -.565E+03 0.563E+03 -.103E+02 0.590E+02 -.253E+02 -.119E-02 -.115E-02 0.163E-02
0.321E+03 0.201E+03 0.162E+03 -.345E+03 -.210E+03 -.188E+03 0.257E+02 0.927E+01 0.289E+02 -.131E-02 0.133E-02 0.304E-02
0.159E+03 -.497E+03 -.446E+03 -.159E+03 0.540E+03 0.452E+03 -.204E+01 -.436E+02 -.671E+01 -.927E-03 -.339E-02 -.516E-03
-.132E+03 -.299E+03 -.558E+03 0.175E+03 0.301E+03 0.600E+03 -.383E+02 -.321E+01 -.408E+02 -.286E-02 0.781E-03 -.437E-02
0.313E+03 -.395E+03 -.560E+03 -.362E+03 0.432E+03 0.599E+03 0.481E+02 -.360E+02 -.357E+02 -.184E-04 0.109E-02 -.218E-02
0.216E+03 -.389E+02 -.437E+02 -.234E+03 0.368E+02 0.332E+02 0.221E+02 0.196E+01 0.127E+02 0.370E-02 0.261E-02 0.615E-03
0.112E+03 0.926E+02 0.636E+03 -.109E+03 -.101E+03 -.677E+03 0.916E+00 0.726E+01 0.416E+02 -.256E-02 0.282E-02 0.108E-02
0.428E+03 0.232E+02 0.362E+03 -.475E+03 -.412E+02 -.368E+03 0.467E+02 0.183E+02 0.708E+01 0.206E-02 0.118E-02 0.309E-02
0.603E+02 0.280E+03 0.133E+03 -.440E+02 -.435E+03 -.130E+03 -.888E+01 0.103E+03 -.385E+01 -.241E-02 0.103E-01 0.399E-02
-.144E+03 -.995E+02 0.124E+03 0.153E+03 0.106E+03 -.129E+03 -.125E+02 -.124E+02 0.314E+01 -.332E-02 0.441E-03 0.368E-02
-.261E+03 -.124E+03 -.287E+03 0.288E+03 0.122E+03 0.334E+03 -.273E+02 0.486E+01 -.464E+02 -.125E-02 -.423E-02 0.209E-02
-.296E+03 0.437E+02 0.636E+03 0.329E+03 -.767E+02 -.688E+03 -.306E+02 0.304E+02 0.484E+02 -.887E-03 -.141E-02 0.910E-03
0.459E+03 -.209E+03 -.227E+03 -.493E+03 0.240E+03 0.265E+03 0.335E+02 -.303E+02 -.359E+02 0.951E-03 -.307E-02 0.266E-02
0.486E+03 -.155E+03 0.595E+03 -.526E+03 0.160E+03 -.647E+03 0.381E+02 -.165E+01 0.471E+02 0.404E-03 -.156E-02 -.202E-03
-.117E+03 0.895E+02 0.570E+03 0.142E+03 -.117E+03 -.620E+03 -.244E+02 0.267E+02 0.465E+02 -.162E-02 -.160E-02 -.257E-02
0.495E+03 -.681E+02 0.391E+03 -.549E+03 0.614E+02 -.392E+03 0.532E+02 0.596E+01 0.103E+01 -.126E-02 -.112E-02 -.287E-02
-.472E+03 0.602E+02 0.362E+03 0.535E+03 -.422E+02 -.353E+03 -.599E+02 -.177E+02 -.105E+02 0.615E-03 -.469E-02 0.985E-03
0.228E+03 -.447E+01 -.171E+03 -.244E+03 0.146E+02 0.212E+03 0.154E+02 -.849E+01 -.432E+02 -.139E-02 -.284E-02 0.274E-02
-.234E+02 -.435E+03 -.253E+03 0.108E+02 0.482E+03 0.251E+03 0.843E+01 -.444E+02 -.256E+01 0.632E-03 0.565E-03 -.126E-03
0.100E+02 0.188E+03 0.239E+03 -.469E+02 -.196E+03 -.260E+03 0.331E+02 0.105E+02 0.208E+02 0.223E-02 0.252E-03 0.221E-02
0.918E+01 0.109E+01 0.135E+01 -.120E+02 -.764E+00 -.246E+01 0.400E+01 0.204E+01 0.278E+01 -.244E-03 0.485E-03 0.143E-03
0.324E+02 -.596E+02 0.641E+02 -.319E+02 0.715E+02 -.648E+02 0.547E+00 -.794E+01 0.314E+00 -.644E-03 -.525E-03 -.544E-03
-----------------------------------------------------------------------------------------------
0.559E+02 -.815E+02 0.378E+02 0.711E-13 -.711E-12 0.142E-13 -.559E+02 0.815E+02 -.378E+02 0.340E-02 0.115E-01 0.487E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.18623 4.66159 6.98978 -2.217500 1.752858 -2.550217
2.08012 5.77678 7.34061 -2.191128 -5.256209 0.938275
2.40310 5.10898 0.60904 1.884306 -5.094222 -1.659653
2.30041 4.39163 4.68049 -1.253990 5.748315 3.754843
3.31969 3.93424 5.60857 -5.075378 -1.631731 1.489250
3.84166 1.59320 6.07229 -4.804662 0.762689 -0.204096
0.52941 3.29960 6.86328 -4.123901 -9.236444 -9.501157
0.91971 3.94608 5.10985 -0.273751 2.620001 2.685859
7.35104 3.84217 8.42032 -1.533060 1.282785 -4.965401
8.09912 2.88404 7.38287 -2.690281 -0.346680 -4.428157
7.94469 6.12530 7.48071 0.107030 14.528397 9.662043
7.06130 5.35563 8.22031 -7.289859 -3.096763 -3.566196
7.38393 6.24235 4.86843 -3.349999 0.854009 -1.381979
7.77697 5.80658 6.23830 -2.849178 40.865689 -12.804325
8.87355 8.27544 4.70439 -2.708218 -2.110461 2.719452
7.34401 7.71171 4.86996 1.245182 0.658632 -0.484676
8.17851 1.23576 3.36876 -0.930639 -1.626163 1.326855
8.93936 0.60502 4.51635 -3.383745 3.984699 2.345009
3.28048 3.61150 7.75665 0.618195 -0.812040 3.222226
4.04831 5.60612 7.10370 3.692308 1.789631 0.268213
2.37254 6.99766 7.09053 0.815912 2.735878 -2.034552
1.81612 3.87677 0.86925 -0.100373 -1.946247 -1.585322
2.18930 5.62589 1.64886 -3.639707 7.166988 11.337460
3.69524 5.04260 0.59524 6.246707 -2.740436 -0.170661
2.37166 4.18212 3.48183 1.373735 -3.195795 -6.180704
2.57534 5.96526 4.54813 0.039296 -2.443234 1.129317
4.39697 4.08983 5.06221 8.170765 1.805518 -3.087238
4.81707 1.72931 5.39077 10.555077 0.179639 -5.350985
3.34137 0.45661 5.85860 -3.184266 -5.494592 -1.769435
4.06729 1.60071 7.28797 2.003238 0.643401 7.230165
1.23260 1.88604 6.99459 -1.018185 2.331727 -1.116421
0.92814 3.74865 7.84223 5.170100 6.405296 10.376647
0.51248 3.01385 4.40568 7.506194 -29.335157 3.555125
0.08566 4.35625 4.10977 -8.808646 26.966965 -3.813600
6.24690 3.23802 8.68019 -2.827623 -1.662918 1.174355
8.08062 4.02103 0.35883 4.886247 -1.314024 8.090647
8.26961 1.74580 7.97690 -0.953893 -0.883265 1.516283
7.07996 2.67945 6.23336 1.697698 1.006952 2.747697
7.88020 7.58673 7.69436 -1.672490 -1.100846 -0.514426
-0.16592 5.99826 8.42759 4.414875 -1.244402 1.022548
6.24418 5.99309 8.93679 -0.674297 0.628085 2.972369
5.87452 5.04222 6.90054 3.920401 -0.216872 2.151611
7.55331 5.95440 3.43920 3.266527 -1.041053 1.131895
6.08490 5.73453 4.77627 -0.552442 0.300928 1.188655
7.90845 4.83684 6.32080 7.484184 -52.052332 -1.168893
0.75085 6.42685 5.70463 -3.398760 -5.590643 -1.573134
0.50352 8.23592 5.90583 -0.019525 2.120044 0.439879
0.41245 7.69015 3.73499 2.165658 -2.604164 -2.988990
6.59522 8.35483 5.76572 -0.127631 0.025803 2.138838
6.58094 7.77764 3.82455 -2.131493 3.165904 -4.589162
8.72732 0.64385 2.33857 0.886254 -0.815181 -3.192082
6.82979 1.04455 3.36826 -1.040517 -0.769933 0.215251
1.13165 0.95320 4.62941 3.580843 0.380756 -1.747008
8.38994 0.94417 5.78476 -1.176675 1.640809 -1.436894
2.10644 5.89057 8.73807 -4.145956 2.441163 -4.426862
3.02096 2.53766 5.58081 -3.803848 2.528320 0.221270
1.17632 5.31207 6.82722 1.171886 2.363659 1.668436
8.15797 2.23434 3.32070 1.048996 3.976270 -0.428245
-----------------------------------------------------------------------------------
total drift: 0.001218 -0.008893 0.010493
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -273.1801589367 eV
energy without entropy= -273.1702859549 energy(sigma->0) = -273.17686794
d Force =-0.4190630E+01[-0.771E+02, 0.687E+02] d Energy =-0.1295563E+02 0.876E+01
d Force = 0.1281477E+04[ 0.512E+03, 0.205E+04] d Ewald = 0.1211947E+04 0.695E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 12.955627 1 .order 4.190630 -68.671584 77.052844
(g-gl).g = 0.959E+02 g.g = 0.822E+02 gl.gl = 0.378E+03
g(Force) = 0.822E+02 g(Stress)= 0.000E+00 ortho =-0.137E+02
gamma = 0.25400
trial = 0.87279
opt step = 0.33666 (harmonic = 0.41130) maximal distance =0.22580110
next E = -298.877189 (d E = -12.74140)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2695072E+02 (-0.7550601E+03)
number of electron 338.0000009 magnetization
augmentation part 48.4254518 magnetization
free energy = -0.246229443666E+03 energy without entropy= -0.246241135329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.5381633E+02 (-0.6127324E+02)
number of electron 338.0000007 magnetization
augmentation part 49.7423825 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6281
0.6281
free energy = -0.300045774877E+03 energy without entropy= -0.300069351718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2452676E+01 (-0.1612570E+01)
number of electron 338.0000006 magnetization
augmentation part 49.0868740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0310
1.0310 1.0310
free energy = -0.297593099115E+03 energy without entropy= -0.297617239766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1004240E+01 (-0.7228754E+00)
number of electron 338.0000007 magnetization
augmentation part 48.7172511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
1.1776 1.1776 0.6738
free energy = -0.296588859404E+03 energy without entropy= -0.296614411700E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.2553666E-01 (-0.7912742E-01)
number of electron 338.0000007 magnetization
augmentation part 48.7178043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
2.2225 1.0093 1.0093 1.0539
free energy = -0.296614396068E+03 energy without entropy= -0.296639975764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.1588132E-01 (-0.3126015E-01)
number of electron 338.0000007 magnetization
augmentation part 48.6213360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.3660 1.0952 0.8914 0.9608 0.9608
free energy = -0.296598514747E+03 energy without entropy= -0.296625037509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) : 0.4105434E-03 (-0.6165936E-02)
number of electron 338.0000007 magnetization
augmentation part 48.6423773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.3862 1.3766 0.9914 0.9914 0.9596 0.7283
free energy = -0.296598104203E+03 energy without entropy= -0.296624022899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1969161E-02 (-0.1215041E-02)
number of electron 338.0000007 magnetization
augmentation part 48.6543670 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2451
2.4841 0.9597 0.9597 1.2272 1.2272 1.0569 0.8009
free energy = -0.296596135042E+03 energy without entropy= -0.296622085444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.5190427E-03 (-0.2656453E-03)
number of electron 338.0000007 magnetization
augmentation part 48.6466109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2906
2.6014 1.9280 1.0019 1.0019 1.1530 0.8162 0.9113 0.9113
free energy = -0.296595615999E+03 energy without entropy= -0.296621658110E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.2657079E-03 (-0.5959907E-04)
number of electron 338.0000007 magnetization
augmentation part 48.6474484 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.6791 2.1514 1.2927 1.0311 1.0311 0.9506 0.9506 0.9325 0.7991
free energy = -0.296595350291E+03 energy without entropy= -0.296621334563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.5692812E-04 (-0.5865421E-04)
number of electron 338.0000007 magnetization
augmentation part 48.6487271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3214
2.8571 2.3546 1.0133 1.0133 1.2912 1.1632 0.9235 0.9235 0.8373 0.8373
free energy = -0.296595407219E+03 energy without entropy= -0.296621365744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.5145885E-04 (-0.1696168E-04)
number of electron 338.0000007 magnetization
augmentation part 48.6493880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
3.1984 2.5605 1.8881 1.0842 1.0842 0.9712 0.9712 1.0885 0.8661 0.8788
0.8788
free energy = -0.296595458678E+03 energy without entropy= -0.296621413887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 3378
total energy-change (2. order) :-0.2921710E-04 (-0.3925913E-05)
number of electron 338.0000007 magnetization
augmentation part 48.6488696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4712
4.0832 2.5864 1.9079 1.3809 1.0710 1.0710 0.9906 0.9906 0.9791 0.8708
0.8615 0.8615
free energy = -0.296595487895E+03 energy without entropy= -0.296621450914E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 14) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) :-0.9693369E-05 (-0.1009847E-05)
number of electron 338.0000007 magnetization
augmentation part 48.6488696 magnetization
free energy = -0.296595497589E+03 energy without entropy= -0.296621460285E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.6170 2 -57.5462 3 -60.3706 4 -58.7918 5 -58.2996
6 -60.7484 7 -59.4227 8 -59.2330 9 -59.0574 10 -58.8299
11 -59.5461 12 -58.9778 13 -59.1022 14 -59.8331 15 -58.4008
16 -58.7274 17 -57.4415 18 -58.0122 19 -81.7022 20 -81.7895
21 -80.8065 22 -80.8391 23 -81.7301 24 -81.0065 25 -82.0480
26 -81.4699 27 -81.5645 28 -81.3807 29 -81.5139 30 -81.5977
31 -81.6895 32 -83.5195 33 -82.1064 34 -81.6500 35 -81.9693
36 -81.9879 37 -82.2504 38 -80.4280 39 -81.9313 40 -82.7102
41 -82.3641 42 -81.2613 43 -80.4135 44 -82.1505 45 -83.7536
46 -81.8547 47 -81.4122 48 -81.4634 49 -81.6769 50 -81.5197
51 -80.9140 52 -80.9699 53 -81.1881 54 -81.3871 55 -77.2280
56 -77.6440 57 -39.1166 58 -37.9612
E-fermi : -1.8957 XC(G=0): -7.7121 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.1251 2.00000
2 -29.7409 2.00000
3 -29.4221 2.00000
4 -28.9087 2.00000
5 -28.5354 2.00000
6 -28.4549 2.00000
7 -28.2882 2.00000
8 -28.1502 2.00000
9 -28.0658 2.00000
10 -27.8945 2.00000
11 -27.7902 2.00000
12 -27.6056 2.00000
13 -27.4412 2.00000
14 -27.3787 2.00000
15 -26.9825 2.00000
16 -26.8614 2.00000
17 -26.5345 2.00000
18 -26.4504 2.00000
19 -26.4334 2.00000
20 -26.3830 2.00000
21 -26.3076 2.00000
22 -26.2338 2.00000
23 -25.8776 2.00000
24 -25.8294 2.00000
25 -25.7335 2.00000
26 -25.7027 2.00000
27 -25.6840 2.00000
28 -25.6193 2.00000
29 -25.5662 2.00000
30 -25.4822 2.00000
31 -25.4298 2.00000
32 -25.1442 2.00000
33 -25.0745 2.00000
34 -24.9850 2.00000
35 -24.4010 2.00000
36 -24.0537 2.00000
37 -23.0030 2.00000
38 -22.3703 2.00000
39 -17.8616 2.00000
40 -16.7656 2.00000
41 -16.3343 2.00000
42 -15.7042 2.00000
43 -15.1003 2.00000
44 -14.8033 2.00000
45 -14.3892 2.00000
46 -14.1464 2.00000
47 -13.4560 2.00000
48 -13.1905 2.00000
49 -13.0006 2.00000
50 -12.9395 2.00000
51 -12.4751 2.00000
52 -12.2394 2.00000
53 -11.9783 2.00000
54 -11.8357 2.00000
55 -11.6993 2.00000
56 -11.5970 2.00000
57 -11.4816 2.00000
58 -11.2366 2.00000
59 -11.0713 2.00000
60 -10.8978 2.00000
61 -10.8612 2.00000
62 -10.7525 2.00000
63 -10.6287 2.00000
64 -10.4827 2.00000
65 -10.3926 2.00000
66 -10.3339 2.00000
67 -10.2025 2.00000
68 -10.0701 2.00000
69 -10.0273 2.00000
70 -9.9847 2.00000
71 -9.8833 2.00000
72 -9.8265 2.00000
73 -9.8033 2.00000
74 -9.7376 2.00000
75 -9.6122 2.00000
76 -9.5434 2.00000
77 -9.4121 2.00000
78 -9.3941 2.00000
79 -9.3135 2.00000
80 -9.2826 2.00000
81 -9.2241 2.00000
82 -9.0913 2.00000
83 -9.0422 2.00000
84 -8.9994 2.00000
85 -8.8527 2.00000
86 -8.7731 2.00000
87 -8.5866 2.00000
88 -8.5134 2.00000
89 -8.4626 2.00000
90 -8.3458 2.00000
91 -8.2069 2.00000
92 -8.1600 2.00000
93 -7.9797 2.00000
94 -7.8734 2.00000
95 -7.7570 2.00000
96 -7.6677 2.00000
97 -7.4513 2.00000
98 -7.2679 2.00000
99 -7.1529 2.00000
100 -6.8963 2.00000
101 -6.8112 2.00000
102 -6.7258 2.00000
103 -6.6784 2.00000
104 -6.5855 2.00000
105 -6.5177 2.00000
106 -6.4696 2.00000
107 -6.3692 2.00000
108 -6.2542 2.00000
109 -6.2291 2.00000
110 -6.1724 2.00000
111 -6.1198 2.00000
112 -6.0794 2.00000
113 -6.0447 2.00000
114 -5.9581 2.00000
115 -5.8874 2.00000
116 -5.8593 2.00000
117 -5.8499 2.00000
118 -5.7951 2.00000
119 -5.7260 2.00000
120 -5.6321 2.00000
121 -5.6179 2.00000
122 -5.5635 2.00000
123 -5.5030 2.00000
124 -5.4778 2.00000
125 -5.4275 2.00000
126 -5.3497 2.00000
127 -5.3213 2.00000
128 -5.3008 2.00000
129 -5.2587 2.00000
130 -5.2147 2.00000
131 -5.1590 2.00000
132 -5.1539 2.00000
133 -5.0590 2.00000
134 -5.0103 2.00000
135 -4.9278 2.00000
136 -4.8608 2.00000
137 -4.8239 2.00000
138 -4.7166 2.00000
139 -4.6656 2.00000
140 -4.6181 2.00000
141 -4.5889 2.00000
142 -4.5533 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.224 13.597 -0.000 0.006 0.008 -0.000 -0.020 -0.026
13.597 18.081 -0.000 0.008 0.011 -0.000 -0.026 -0.034
-0.000 -0.000 -4.384 0.007 -0.009 8.589 -0.013 0.017
0.006 0.008 0.007 -4.374 -0.002 -0.013 8.570 0.005
0.008 0.011 -0.009 -0.002 -4.374 0.017 0.005 8.570
-0.000 -0.000 8.589 -0.013 0.017 -18.967 0.027 -0.032
-0.020 -0.026 -0.013 8.570 0.005 0.027 -18.931 -0.010
-0.026 -0.034 0.017 0.005 8.570 -0.032 -0.010 -18.931
total augmentation occupancy for first ion, spin component: 1
7.865 -3.766 0.185 0.151 0.313 0.037 0.042 0.076
-3.766 2.022 -0.107 -0.181 -0.307 -0.022 -0.032 -0.052
0.185 -0.107 1.532 0.098 -0.037 0.163 -0.007 0.018
0.151 -0.181 0.098 1.448 -0.055 -0.007 0.122 0.000
0.313 -0.307 -0.037 -0.055 1.506 0.018 0.001 0.127
0.037 -0.022 0.163 -0.007 0.018 0.022 -0.003 0.005
0.042 -0.032 -0.007 0.122 0.001 -0.003 0.013 0.000
0.076 -0.052 0.018 0.000 0.127 0.005 0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2656.66533 1003.42545 -6722.16824 -10.43737 211.09585 112.95758
Hartree 11090.86109 9300.74147 2203.22711 -91.74400 114.94520 38.89045
E(xc) -1785.26324 -1783.57155 -1784.29030 0.32458 0.36579 0.40447
Local -18968.74918-15499.89504 -638.20900 142.68112 -289.96931 -128.96492
n-local -1558.42899 -1562.17861 -1555.20550 1.75103 1.26936 0.63780
augment 647.65870 651.00333 641.85389 -6.52256 -4.82889 -2.81095
Kinetic 7346.73166 7340.42233 7267.27334 -53.49732 -34.09383 -21.25479
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 35.3568797 55.8288793 18.3628053 -17.4445069 -1.2158340 -0.1403659
in kB 76.6894077 121.0933693 39.8290991 -37.8373012 -2.6371554 -0.3044550
external PRESSURE = 79.2039587 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.697E+02 -.135E+02 -.859E+01 0.609E+02 0.137E+02 0.160E+01 0.737E+01 0.113E+00 0.530E+01 -.342E-03 0.562E-03 -.105E-02
-.666E+02 -.105E+03 -.629E+02 0.609E+02 0.968E+02 0.585E+02 0.602E+01 0.861E+01 0.646E+01 0.455E-03 0.250E-04 -.548E-03
-.629E+02 -.390E+02 -.157E+03 0.624E+02 0.376E+02 0.154E+03 0.140E+01 0.571E+00 0.314E+01 -.773E-03 0.785E-03 -.300E-03
-.106E+03 0.803E+01 0.116E+03 0.106E+03 -.123E+02 -.107E+03 0.181E+01 0.506E+01 -.719E+01 -.248E-03 0.525E-04 0.550E-03
-.740E+02 -.961E+01 0.766E+02 0.687E+02 0.161E+02 -.734E+02 0.545E+01 -.638E+01 -.350E+01 -.341E-03 -.834E-04 -.171E-03
-.551E+02 0.177E+03 -.472E+01 0.548E+02 -.176E+03 0.469E+01 0.904E+00 -.640E+00 -.373E+00 0.104E-03 -.148E-02 -.128E-02
0.194E+02 0.962E+02 0.277E+02 -.299E+02 -.976E+02 -.393E+02 0.739E+01 -.333E+01 0.910E+01 0.390E-04 0.375E-03 -.399E-03
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0.102E+03 0.895E+02 -.178E+03 -.998E+02 -.866E+02 0.169E+03 -.194E+01 -.292E+01 0.951E+01 0.784E-03 0.892E-03 -.128E-02
0.924E+02 0.113E+03 -.147E+03 -.896E+02 -.104E+03 0.147E+03 -.427E+01 -.968E+01 -.599E+00 -.131E-03 0.158E-02 -.958E-03
0.116E+03 -.141E+03 -.132E+03 -.123E+03 0.140E+03 0.130E+03 0.480E+01 0.581E+01 0.516E+01 -.183E-03 -.237E-02 -.707E-03
0.863E+02 -.650E+02 -.220E+03 -.802E+02 0.597E+02 0.218E+03 -.994E+01 0.289E+01 0.335E+00 0.192E-03 -.113E-02 -.544E-03
0.790E+02 -.545E+02 0.131E+03 -.748E+02 0.597E+02 -.130E+03 -.437E+01 -.574E+01 -.344E+01 0.307E-03 -.138E-02 0.314E-03
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0.600E+02 -.616E+02 0.863E+02 -.506E+02 0.584E+02 -.858E+02 -.866E+01 0.370E+01 -.108E+01 -.549E-03 -.893E-03 0.123E-05
0.475E+02 -.918E+02 0.209E+03 -.422E+02 0.101E+03 -.203E+03 -.439E+01 -.769E+01 -.557E+01 0.136E-02 0.753E-03 0.906E-03
0.253E+02 0.954E+01 0.225E+03 -.305E+02 -.136E+02 -.234E+03 0.412E+01 0.409E+01 0.735E+01 0.139E-02 0.879E-03 -.256E-03
-.248E+03 0.374E+03 -.431E+03 0.253E+03 -.416E+03 0.464E+03 -.396E+01 0.437E+02 -.337E+02 -.652E-03 0.623E-03 -.382E-02
-.242E+03 -.444E+03 -.105E+03 0.284E+03 0.490E+03 0.108E+03 -.410E+02 -.456E+02 -.245E+01 -.717E-03 0.116E-02 -.147E-02
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-.467E+03 -.705E+02 -.404E+03 0.520E+03 0.681E+02 0.401E+03 -.527E+02 0.139E+01 0.398E+01 -.107E-02 0.306E-02 -.148E-02
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-.363E+03 -.482E+03 0.374E+03 0.375E+03 0.533E+03 -.380E+03 -.122E+02 -.510E+02 0.649E+01 0.483E-03 0.432E-03 0.363E-03
-.319E+03 0.476E+01 0.470E+03 0.373E+03 -.882E+00 -.496E+03 -.524E+02 -.235E+01 0.261E+02 -.532E-03 -.904E-03 0.150E-02
-.251E+03 0.218E+03 0.377E+03 0.300E+03 -.208E+03 -.412E+03 -.467E+02 -.112E+02 0.347E+02 -.173E-03 -.150E-02 -.727E-03
-.101E+03 0.415E+03 0.953E+02 0.822E+02 -.469E+03 -.106E+03 0.185E+02 0.539E+02 0.104E+02 0.696E-03 -.326E-02 -.338E-02
-.183E+03 0.377E+03 -.586E+03 0.196E+03 -.375E+03 0.643E+03 -.125E+02 -.263E+01 -.568E+02 -.166E-03 -.138E-02 -.319E-02
-.208E+03 0.515E+03 -.300E+03 0.231E+03 -.568E+03 0.304E+03 -.219E+02 0.517E+02 -.342E+01 0.122E-02 0.242E-02 -.253E-02
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0.416E+02 0.317E+03 0.546E+03 -.624E+02 -.365E+03 -.585E+03 0.237E+02 0.389E+02 0.380E+02 0.153E-02 0.167E-02 0.544E-03
0.184E+03 -.362E+02 0.605E+03 -.221E+03 0.618E+02 -.641E+03 0.353E+02 -.190E+02 0.352E+02 0.130E-02 -.104E-02 0.265E-03
0.352E+03 0.393E+03 -.484E+03 -.401E+03 -.422E+03 0.498E+03 0.480E+02 0.288E+02 -.134E+02 0.304E-02 0.373E-02 -.495E-02
0.435E+02 0.121E+03 -.650E+03 -.855E+01 -.114E+03 0.697E+03 -.347E+02 -.802E+01 -.447E+02 0.280E-03 0.132E-02 -.169E-02
0.106E+03 0.524E+03 -.566E+03 -.971E+02 -.579E+03 0.594E+03 -.103E+02 0.541E+02 -.267E+02 0.697E-03 0.551E-02 -.289E-02
0.404E+03 0.253E+03 0.179E+03 -.429E+03 -.259E+03 -.208E+03 0.245E+02 0.538E+01 0.316E+02 -.683E-03 0.163E-02 -.196E-04
0.183E+03 -.545E+03 -.468E+03 -.188E+03 0.604E+03 0.476E+03 0.342E+01 -.574E+02 -.721E+01 0.473E-04 -.463E-02 -.178E-02
-.805E+02 -.320E+03 -.607E+03 0.125E+03 0.316E+03 0.654E+03 -.427E+02 0.328E+01 -.457E+02 -.102E-03 -.260E-02 -.445E-03
0.281E+03 -.393E+03 -.590E+03 -.315E+03 0.423E+03 0.634E+03 0.335E+02 -.299E+02 -.418E+02 0.550E-03 -.218E-02 -.172E-02
0.281E+03 -.553E+02 -.176E+02 -.315E+03 0.473E+02 -.149E+02 0.365E+02 0.799E+01 0.340E+02 0.700E-03 -.703E-03 0.130E-03
0.182E+03 0.509E+02 0.670E+03 -.177E+03 -.598E+02 -.704E+03 -.428E+01 0.999E+01 0.368E+02 0.149E-02 -.765E-03 0.596E-03
0.470E+03 0.450E+01 0.369E+03 -.529E+03 -.296E+02 -.374E+03 0.569E+02 0.251E+02 0.587E+01 -.395E-03 -.431E-03 0.129E-02
0.207E+03 0.137E+03 0.718E+02 -.218E+03 -.186E+03 -.746E+02 0.105E+02 0.537E+02 0.359E+00 -.696E-03 0.504E-03 -.840E-04
-.186E+03 -.236E+03 0.144E+03 0.218E+03 0.249E+03 -.157E+03 -.362E+02 -.145E+02 0.130E+02 0.807E-03 -.160E-02 -.465E-03
-.279E+03 -.196E+03 -.252E+03 0.309E+03 0.192E+03 0.300E+03 -.297E+02 0.540E+01 -.478E+02 0.329E-02 -.846E-03 -.209E-02
-.286E+03 -.236E+02 0.623E+03 0.310E+03 0.884E+00 -.669E+03 -.237E+02 0.223E+02 0.461E+02 0.390E-02 -.600E-03 -.146E-02
0.475E+03 -.232E+03 -.234E+03 -.506E+03 0.260E+03 0.274E+03 0.306E+02 -.282E+02 -.390E+02 -.381E-02 0.242E-03 -.152E-02
0.493E+03 -.117E+03 0.587E+03 -.531E+03 0.126E+03 -.637E+03 0.373E+02 -.828E+01 0.477E+02 -.238E-02 -.962E-03 0.127E-02
-.119E+03 0.716E+02 0.537E+03 0.144E+03 -.927E+02 -.580E+03 -.250E+02 0.211E+02 0.427E+02 0.491E-02 0.103E-04 0.184E-02
0.490E+03 -.740E+02 0.409E+03 -.546E+03 0.658E+02 -.409E+03 0.553E+02 0.795E+01 0.173E+00 -.383E-03 -.123E-03 0.470E-02
-.443E+03 0.117E+03 0.381E+03 0.497E+03 -.101E+03 -.381E+03 -.538E+02 -.174E+02 -.131E+01 0.528E-02 0.828E-04 -.149E-02
0.223E+03 0.672E+02 -.159E+03 -.248E+03 -.519E+02 0.208E+03 0.247E+02 -.151E+02 -.495E+02 0.212E-03 0.265E-02 -.114E-02
-.711E+02 -.479E+03 -.324E+03 0.582E+02 0.523E+03 0.327E+03 0.123E+02 -.447E+02 -.410E+01 0.121E-03 0.688E-03 -.150E-02
-.430E+02 0.235E+03 0.226E+03 0.496E+01 -.247E+03 -.244E+03 0.363E+02 0.116E+02 0.187E+02 -.687E-03 -.521E-03 -.147E-02
-.752E+00 -.810E+01 -.518E+01 -.791E+00 0.870E+01 0.448E+01 0.430E+01 0.231E+01 0.210E+01 0.154E-03 -.467E-04 -.145E-03
0.314E+02 -.538E+02 0.684E+02 -.308E+02 0.617E+02 -.691E+02 0.969E-01 -.678E+01 0.170E+00 0.319E-03 0.359E-03 0.266E-03
-----------------------------------------------------------------------------------------------
0.137E+02 -.133E+02 0.156E+02 -.238E-12 -.167E-11 -.526E-12 -.137E+02 0.133E+02 -.155E+02 0.197E-01 0.104E-02 -.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.19517 4.65957 7.03052 -1.425314 0.262909 -1.685435
2.00592 5.66684 7.26914 0.350109 0.321514 2.029263
2.37457 5.07900 0.59168 0.973308 -0.908317 -0.151167
2.20902 4.54383 4.70659 2.570377 0.800451 1.378532
3.24811 3.91717 5.62809 0.139298 0.119857 -0.337197
3.77490 1.60010 6.08182 0.557014 -0.112181 -0.396894
0.63225 3.32022 6.84813 -3.142283 -4.754968 -2.448345
0.89117 3.99210 5.14469 -1.337170 -0.053086 0.701021
7.33119 3.87919 8.36217 0.423241 -0.013562 -0.122039
8.12900 2.90695 7.32851 -1.490694 -0.180143 -1.467868
7.99869 6.18568 7.47724 -1.880567 4.157896 2.958580
6.90953 5.36405 8.01249 -3.791348 -2.436115 -1.712216
7.34553 6.22308 4.92735 -0.198763 -0.583347 -2.324546
8.17117 5.81029 6.13370 3.431527 -1.312583 -4.869362
8.88835 8.23980 4.75149 -1.291219 0.118330 -0.551762
7.35808 7.70049 4.89196 0.740207 0.532878 -0.560414
8.13958 1.18150 3.38048 0.940271 1.053028 0.532381
8.91534 0.66151 4.64073 -1.128384 0.038475 -1.960153
3.26810 3.59414 7.88709 0.806139 1.262183 -0.135750
4.08142 5.62018 7.09049 1.622198 0.500830 0.250839
2.29818 6.97227 6.91909 0.002575 -1.052721 -0.752685
1.72027 3.80835 0.71093 1.776552 1.246755 1.265532
2.20516 5.59844 1.74430 -1.240416 2.397357 2.288832
3.72917 4.98688 0.47095 1.039173 -1.011341 1.059042
2.37611 4.26928 3.46227 0.375986 -2.918231 -2.526267
2.49937 5.89678 4.66319 -0.302367 0.403662 1.067632
4.43903 4.02712 5.05035 1.615688 1.527784 -0.520428
4.84496 1.81911 5.33423 2.365129 -1.543330 -0.199634
3.31820 0.35451 5.83519 -0.335256 0.512760 -0.019196
4.07289 1.65723 7.38813 0.506351 -0.955477 -0.066667
1.18396 2.09573 6.91982 0.830440 -0.429774 -0.294577
1.05567 3.93137 7.86604 -0.549669 0.030313 2.155489
0.48091 3.02475 4.41557 2.950751 -9.277979 -0.906016
-0.01761 4.66232 4.44252 -2.057918 6.607765 -0.969538
6.20717 3.21376 8.68355 -0.271937 -0.190897 0.486454
8.13827 4.05062 0.37474 0.183892 -1.028151 2.025066
8.31550 1.76385 7.94356 -1.308073 -0.777003 1.172472
7.18096 2.74920 6.14030 0.201745 -0.945632 2.956488
7.85858 7.51271 7.59390 -1.432307 1.612655 0.204191
-0.12730 6.00008 8.38169 2.312024 -0.975797 1.330349
6.22997 6.00654 8.94540 0.108137 0.076473 1.290459
5.97858 5.11664 6.96760 2.460933 -0.092166 1.503035
7.65603 5.84557 3.46441 0.418588 1.127997 2.042592
6.13868 5.72187 4.87817 -1.443007 -0.033866 0.699026
8.05991 4.47726 6.30164 -0.148984 4.278197 -2.396607
0.54911 6.17838 5.66993 -4.654811 -0.898070 0.539690
0.52071 8.12139 5.91962 0.471227 1.412909 0.260267
0.42545 7.67392 3.65672 0.418128 -0.400502 0.612462
6.65673 8.31586 5.86077 -0.306835 0.075967 0.995750
6.59354 7.86195 3.84444 -1.167779 0.948771 -3.060659
8.76747 0.62449 2.30231 -0.392827 0.014207 -0.529039
6.81425 0.95186 3.39977 -0.782284 -0.164284 -0.244419
1.16851 1.03750 4.63934 0.666312 -1.243281 -0.838617
8.34825 1.02342 5.79223 -0.130412 0.142256 -0.119705
1.99342 5.96073 8.70297 -0.656864 -1.047699 -0.677076
2.93259 2.57610 5.62862 -1.758646 -0.279883 0.170490
1.07005 5.18677 6.81857 2.756007 2.907884 1.398225
8.15365 2.24111 3.34149 0.612807 1.128323 -0.529883
-----------------------------------------------------------------------------------
total drift: -0.003295 0.003994 -0.004097
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -296.5954975888 eV
energy without entropy= -296.6214602852 energy(sigma->0) = -296.60415182
d Force = 0.2448564E+02[ 0.164E+01, 0.473E+02] d Energy = 0.2341534E+02 0.107E+01
d Force =-0.5733982E+03[-0.832E+03,-0.315E+03] d Ewald =-0.5616337E+03-0.118E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2762017E+02 (-0.4881780E+03)
number of electron 337.9999988 magnetization
augmentation part 48.5533861 magnetization
free energy = -0.268975314348E+03 energy without entropy= -0.268987045194E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) :-0.2928712E+02 (-0.3332374E+02)
number of electron 337.9999990 magnetization
augmentation part 49.3831735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
0.6747
free energy = -0.298262432690E+03 energy without entropy= -0.298274232294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.2084565E+01 (-0.9277886E+00)
number of electron 337.9999990 magnetization
augmentation part 48.8310518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0579
1.0579 1.0579
free energy = -0.296177867433E+03 energy without entropy= -0.296189661942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.3464177E+00 (-0.3746880E+00)
number of electron 337.9999990 magnetization
augmentation part 48.5420502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0534
1.1588 1.1588 0.8425
free energy = -0.295831449691E+03 energy without entropy= -0.295843294654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 3990
total energy-change (2. order) : 0.7836176E-02 (-0.3317008E-01)
number of electron 337.9999990 magnetization
augmentation part 48.5637410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.2610 0.9280 0.9280 1.0169
free energy = -0.295823613515E+03 energy without entropy= -0.295835395463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.9324898E-02 (-0.1069865E-01)
number of electron 337.9999990 magnetization
augmentation part 48.5352899 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.3844 1.2228 0.9720 0.9070 0.9070
free energy = -0.295832938413E+03 energy without entropy= -0.295844715755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.8067836E-03 (-0.1817177E-02)
number of electron 337.9999990 magnetization
augmentation part 48.5455606 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2298
2.4495 0.9398 0.9398 1.2475 1.0264 0.7760
free energy = -0.295833745196E+03 energy without entropy= -0.295845523598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.3119584E-03 (-0.3337650E-03)
number of electron 337.9999990 magnetization
augmentation part 48.5408277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.5235 1.6012 1.1330 0.9427 0.9427 0.9428 0.9428
free energy = -0.295833433238E+03 energy without entropy= -0.295845211797E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.2130309E-04 (-0.7515897E-04)
number of electron 337.9999990 magnetization
augmentation part 48.5392768 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3010
2.6145 2.1078 0.9706 0.9706 1.0919 0.9142 0.8694 0.8694
free energy = -0.295833411935E+03 energy without entropy= -0.295845190264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.5360844E-04 (-0.1478447E-04)
number of electron 337.9999990 magnetization
augmentation part 48.5397389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3176
2.6312 2.2019 1.1759 1.0417 1.0417 0.9467 0.9467 0.9364 0.9364
free energy = -0.295833465543E+03 energy without entropy= -0.295845244389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.9524932E-04 (-0.1194074E-04)
number of electron 337.9999990 magnetization
augmentation part 48.5408976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.6209 2.3254 1.5783 1.0210 0.9949 0.9949 0.9871 0.9871 0.9622 0.9622
free energy = -0.295833560792E+03 energy without entropy= -0.295845340311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 12) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) :-0.6535877E-04 (-0.3501287E-05)
number of electron 337.9999990 magnetization
augmentation part 48.5406143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
2.8594 2.4407 1.8683 1.0872 1.0872 0.9421 0.9421 1.0571 1.0571 0.9257
0.9257
free energy = -0.295833626151E+03 energy without entropy= -0.295845405880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 13) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) :-0.3498303E-04 (-0.1566069E-05)
number of electron 337.9999990 magnetization
augmentation part 48.5405319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4420
3.4772 2.5894 2.0303 1.2401 1.1418 1.1418 0.9792 0.9792 0.9328 0.9328
0.9296 0.9296
free energy = -0.295833661134E+03 energy without entropy= -0.295845440844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 14) ---------------------------------------
eigenvalue-minimisations : 2343
total energy-change (2. order) :-0.1768062E-04 (-0.4880187E-06)
number of electron 337.9999990 magnetization
augmentation part 48.5405028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4933
4.0619 2.6175 2.0380 1.6444 1.0626 1.0626 1.1180 1.1180 0.9319 0.9319
0.9440 0.9411 0.9411
free energy = -0.295833678815E+03 energy without entropy= -0.295845458527E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 15) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) :-0.6235321E-05 (-0.2689699E-06)
number of electron 337.9999990 magnetization
augmentation part 48.5405028 magnetization
free energy = -0.295833685050E+03 energy without entropy= -0.295845464787E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -81.9839 32 -81.9064 33 -81.2907 34 -81.7720 35 -82.0537
36 -81.9499 37 -81.9114 38 -81.9467 39 -82.2877 40 -81.5270
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46 -81.1182 47 -80.8138 48 -81.8585 49 -81.4653 50 -80.7634
51 -81.2625 52 -80.6080 53 -81.1512 54 -81.1056 55 -77.6322
56 -77.6983 57 -38.8033 58 -38.7069
E-fermi : -1.7470 XC(G=0): -7.7516 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2075.03530 632.36875 -6740.10210 89.10772 5.43022 213.57650
Hartree 10525.81284 8891.51324 2213.74702 22.30149 37.08937 108.48574
E(xc) -1782.85909 -1781.31187 -1782.14914 0.18247 0.03421 0.44378
Local -17827.84387-14693.05533 -648.41016 -78.64406 -39.24069 -294.24801
n-local -1552.76789 -1561.97744 -1549.32609 -0.50463 3.31665 3.28419
augment 647.68571 647.52777 642.52128 -5.30443 -2.47758 -3.78250
Kinetic 7331.08764 7326.01823 7255.99322 -34.74136 -20.17281 -32.20745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 22.0321443 66.9648588 -1.8444777 -7.6028019 -16.0206317 -4.4477391
in kB 47.7879302 145.2474145 -4.0006896 -16.4905494 -34.7489022 -9.6471884
external PRESSURE = 63.0115517 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.218E+03 0.304E+02 -.159E+03 -.235E+03 -.208E+02 0.201E+03 0.165E+02 -.901E+01 -.440E+02 0.134E-03 -.620E-03 0.375E-03
-.631E+02 -.439E+03 -.320E+03 0.464E+02 0.481E+03 0.333E+03 0.168E+02 -.426E+02 -.114E+02 -.102E-02 -.997E-03 -.102E-03
-.490E+02 0.193E+03 0.213E+03 0.106E+02 -.205E+03 -.229E+03 0.397E+02 0.131E+02 0.161E+02 -.991E-03 0.516E-03 -.431E-03
0.837E+01 0.468E+00 0.325E+01 -.149E+02 -.241E+01 -.614E+01 0.547E+01 0.254E+01 0.351E+01 -.125E-03 -.210E-04 -.377E-04
0.345E+02 -.601E+02 0.669E+02 -.343E+02 0.691E+02 -.679E+02 0.250E+00 -.727E+01 0.554E+00 0.319E-04 -.952E-05 -.230E-04
-----------------------------------------------------------------------------------------------
0.275E+02 -.833E+02 0.266E+02 0.242E-12 -.568E-12 -.966E-12 -.275E+02 0.833E+02 -.266E+02 -.559E-02 0.193E-02 0.344E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.13861 4.67017 6.95042 2.157792 1.871718 1.472863
2.05136 5.72688 7.37540 0.899036 -2.230074 -1.522700
2.42302 5.05859 0.59371 0.369049 1.489541 3.601154
2.34399 4.50671 4.74606 -4.311674 2.590673 -5.356936
3.28462 3.92907 5.60708 1.175098 -1.465365 0.271518
3.82472 1.59294 6.06298 -0.491039 0.302129 -0.671821
0.47114 3.13557 6.76434 2.497960 0.195925 2.446148
0.85429 3.96998 5.15531 -1.155291 -2.814888 -3.823366
7.35552 3.86247 8.38314 0.073542 0.405750 0.889399
8.06085 2.89026 7.29812 -0.793280 -1.557115 0.080698
7.90557 6.31279 7.58803 1.741639 -0.498548 -0.904704
6.83600 5.27039 8.04030 1.033976 2.460740 -0.932707
7.35501 6.20998 4.81568 -2.820914 2.586888 -0.697756
8.12520 5.76019 5.99969 5.832541 40.179841 -6.001966
8.83418 8.25978 4.71047 0.101641 -0.513756 1.135275
7.37926 7.72509 4.86162 -3.174741 0.140111 -1.332081
8.19137 1.24416 3.39500 -3.023580 -0.738558 -2.584656
8.88419 0.63818 4.51384 1.021503 1.209622 3.598277
3.30330 3.64836 7.82493 0.356746 0.336185 0.363691
4.12683 5.63252 7.10554 -0.158928 -0.750489 -0.608254
2.33085 6.94451 6.96640 0.618908 1.965398 -1.214086
1.82787 3.88437 0.82703 0.419468 -1.014972 -0.185041
2.15240 5.69900 1.78702 -0.232120 1.460821 -0.552327
3.75269 4.97394 0.56452 1.426675 -0.752349 0.707660
2.38805 4.12332 3.37754 0.627164 -0.408735 2.818941
2.52149 5.94169 4.65221 -0.136767 -2.893827 0.458256
4.48027 4.11102 5.03632 1.265001 0.006478 0.086069
4.92009 1.72277 5.35163 1.841658 -0.057500 -0.725345
3.31597 0.41818 5.84473 -1.277377 -2.038759 -1.045912
4.08914 1.59718 7.34179 0.961309 0.365055 1.989034
1.23594 1.98799 6.94170 -2.087980 1.315758 -0.737241
0.97950 3.85243 7.93522 -2.057954 -1.731126 -2.850830
0.60372 2.67731 4.37777 0.921020 8.328263 1.984112
-0.04837 4.77227 4.26093 3.481181 -4.184372 1.716262
6.21453 3.21734 8.70004 -0.571997 -0.965860 0.442408
8.11980 3.99968 0.44256 -0.023590 -0.905686 0.854820
8.24708 1.72724 8.00147 -0.985644 0.405441 0.452446
7.14416 2.68371 6.29026 -0.244196 0.793663 1.063855
7.81515 7.60470 7.64546 -1.038129 1.086820 1.708933
-0.05883 5.96325 8.45094 -2.501888 1.278393 -1.450168
6.24019 6.00347 8.98929 -1.226519 -0.816149 1.713934
6.02388 5.08063 6.99373 0.319231 -0.738764 0.575065
7.62649 5.93491 3.52880 0.415885 0.212381 -1.478083
6.06183 5.72617 4.85934 0.372470 0.656264 0.637386
7.98805 4.79281 6.22152 -3.566196 -42.598994 7.052691
0.46558 6.25407 5.70506 -2.164771 -2.222484 -0.104182
0.53058 8.22375 5.92319 -0.529849 0.689528 -0.888258
0.43520 7.66624 3.71363 0.650433 -1.062821 -0.636104
6.61845 8.33574 5.85590 0.763469 -0.844380 -0.973235
6.54489 7.86005 3.72269 0.776883 1.042767 0.301808
8.73537 0.63350 2.29866 0.030266 0.248875 -0.626265
6.79216 0.98640 3.37694 1.156067 0.626111 0.237536
1.17697 0.95465 4.60402 0.704841 -4.456575 -1.236002
8.36170 0.99395 5.78453 -0.255827 0.583581 -1.963746
2.01868 5.89130 8.69334 0.063158 -0.200011 2.211987
2.90636 2.54892 5.61397 1.339196 1.236127 0.021247
1.21840 5.34906 6.87400 -1.048540 0.597832 0.620821
8.17817 2.27981 3.31281 0.463985 1.793476 -0.410524
-----------------------------------------------------------------------------------
total drift: -0.005315 0.000495 0.004218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -295.8336850502 eV
energy without entropy= -295.8454647873 energy(sigma->0) = -295.83761163
d Force =-0.1777026E+01[-0.222E+02, 0.187E+02] d Energy =-0.7618125E+00-0.102E+01
d Force = 0.9685050E+03[ 0.797E+03, 0.114E+04] d Ewald = 0.9706213E+03-0.212E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: 0.761813 1 .order 1.777026 -18.652165 22.206216
(g-gl).g = 0.252E+02 g.g = 0.253E+02 gl.gl = 0.822E+02
g(Force) = 0.253E+02 g(Stress)= 0.000E+00 ortho =-0.306E+01
gamma = 0.30682
trial = 0.76556
opt step = 0.37801 (harmonic = 0.34949) maximal distance =0.15580788
next E = -301.322680 (d E = -4.72718)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.9265775E+00 (-0.1301366E+03)
number of electron 338.0000012 magnetization
augmentation part 48.6157074 magnetization
free energy = -0.296760256363E+03 energy without entropy= -0.296772102923E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.4647607E+01 (-0.5290691E+01)
number of electron 338.0000011 magnetization
augmentation part 48.7239872 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7252
0.7252
free energy = -0.301407863838E+03 energy without entropy= -0.301419795414E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.1966438E+00 (-0.8923926E-01)
number of electron 338.0000011 magnetization
augmentation part 48.6097220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3098
1.1187 1.5009
free energy = -0.301211220029E+03 energy without entropy= -0.301223166345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.6009524E-01 (-0.7074544E-01)
number of electron 338.0000011 magnetization
augmentation part 48.5640232 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2486
2.1076 0.8191 0.8191
free energy = -0.301151124790E+03 energy without entropy= -0.301163061356E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1041711E-01 (-0.1680530E-01)
number of electron 338.0000011 magnetization
augmentation part 48.5507531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
2.2927 1.0030 1.0030 0.9040
free energy = -0.301161541898E+03 energy without entropy= -0.301173484763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.9944090E-02 (-0.5767753E-02)
number of electron 338.0000011 magnetization
augmentation part 48.5510113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3127
2.3744 1.1916 1.0242 0.9868 0.9868
free energy = -0.301151597808E+03 energy without entropy= -0.301163544265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.1966936E-03 (-0.1123417E-02)
number of electron 338.0000011 magnetization
augmentation part 48.5619397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2890
2.4251 1.0769 1.0769 1.1309 1.1309 0.8933
free energy = -0.301151794502E+03 energy without entropy= -0.301163741501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1902949E-03 (-0.1291430E-03)
number of electron 338.0000011 magnetization
augmentation part 48.5592851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.5026 1.3075 1.3075 1.0671 1.0671 0.9618 0.9618
free energy = -0.301151604207E+03 energy without entropy= -0.301163549852E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1669796E-04 (-0.2976982E-04)
number of electron 338.0000011 magnetization
augmentation part 48.5596950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
2.5408 1.8969 1.0708 1.0708 1.2230 0.9500 0.9298 0.9298
free energy = -0.301151587509E+03 energy without entropy= -0.301163532566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) : 0.1995924E-04 (-0.2507140E-05)
number of electron 338.0000011 magnetization
augmentation part 48.5596570 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3697
2.6589 2.2668 1.0943 1.0943 1.1399 1.1399 0.9700 0.9817 0.9817
free energy = -0.301151567550E+03 energy without entropy= -0.301163513001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) : 0.1909888E-05 (-0.4260550E-05)
number of electron 338.0000011 magnetization
augmentation part 48.5596570 magnetization
free energy = -0.301151565640E+03 energy without entropy= -0.301163511295E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4780 2 -57.4187 3 -60.3295 4 -58.9112 5 -58.4987
6 -60.7852 7 -59.5443 8 -59.3349 9 -59.1497 10 -59.1540
11 -59.1787 12 -58.9317 13 -58.8374 14 -59.8092 15 -58.5859
16 -58.6609 17 -57.6683 18 -58.2171 19 -81.7149 20 -81.3786
21 -80.8362 22 -81.1042 23 -81.0322 24 -81.0835 25 -81.6515
26 -81.4274 27 -81.7160 28 -81.5485 29 -81.5955 30 -81.7015
31 -81.8782 32 -82.6237 33 -81.6924 34 -81.7239 35 -81.9995
36 -81.9677 37 -82.0977 38 -81.1359 39 -82.1182 40 -82.1650
41 -82.1669 42 -81.5792 43 -80.9527 44 -81.7135 45 -84.9625
46 -81.5476 47 -81.1534 48 -81.7033 49 -81.5941 50 -81.1380
51 -81.1395 52 -80.8318 53 -81.1915 54 -81.2671 55 -77.3547
56 -77.6534 57 -38.8417 58 -38.3990
E-fermi : -1.8305 XC(G=0): -7.7360 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.8801 2.00000
2 -28.7881 2.00000
3 -28.6046 2.00000
4 -28.4159 2.00000
5 -28.1014 2.00000
6 -28.0873 2.00000
7 -27.9621 2.00000
8 -27.7472 2.00000
9 -27.6700 2.00000
10 -27.5401 2.00000
11 -27.4447 2.00000
12 -27.2592 2.00000
13 -27.2107 2.00000
14 -26.9097 2.00000
15 -26.8761 2.00000
16 -26.7236 2.00000
17 -26.4804 2.00000
18 -26.4455 2.00000
19 -26.3819 2.00000
20 -26.2643 2.00000
21 -26.2031 2.00000
22 -26.1610 2.00000
23 -26.0627 2.00000
24 -25.9745 2.00000
25 -25.8925 2.00000
26 -25.6461 2.00000
27 -25.5628 2.00000
28 -25.5073 2.00000
29 -25.4366 2.00000
30 -25.4001 2.00000
31 -25.2880 2.00000
32 -25.2409 2.00000
33 -25.0969 2.00000
34 -25.0881 2.00000
35 -24.9288 2.00000
36 -24.6529 2.00000
37 -22.9315 2.00000
38 -22.7054 2.00000
39 -17.1194 2.00000
40 -16.8526 2.00000
41 -16.3180 2.00000
42 -15.9429 2.00000
43 -15.3628 2.00000
44 -14.7937 2.00000
45 -14.3454 2.00000
46 -14.0675 2.00000
47 -13.5699 2.00000
48 -13.3020 2.00000
49 -13.1848 2.00000
50 -12.9880 2.00000
51 -12.5282 2.00000
52 -12.3347 2.00000
53 -11.9497 2.00000
54 -11.8522 2.00000
55 -11.6795 2.00000
56 -11.5590 2.00000
57 -11.3745 2.00000
58 -11.1604 2.00000
59 -10.9689 2.00000
60 -10.8475 2.00000
61 -10.6868 2.00000
62 -10.6705 2.00000
63 -10.5113 2.00000
64 -10.4454 2.00000
65 -10.2002 2.00000
66 -10.1502 2.00000
67 -10.1146 2.00000
68 -10.0531 2.00000
69 -9.9622 2.00000
70 -9.9244 2.00000
71 -9.8047 2.00000
72 -9.7239 2.00000
73 -9.6618 2.00000
74 -9.6145 2.00000
75 -9.5124 2.00000
76 -9.4481 2.00000
77 -9.3595 2.00000
78 -9.3034 2.00000
79 -9.2091 2.00000
80 -9.1942 2.00000
81 -9.0981 2.00000
82 -9.0354 2.00000
83 -8.9563 2.00000
84 -8.9057 2.00000
85 -8.8801 2.00000
86 -8.7937 2.00000
87 -8.6196 2.00000
88 -8.4915 2.00000
89 -8.3506 2.00000
90 -8.2881 2.00000
91 -8.2678 2.00000
92 -8.0865 2.00000
93 -7.9776 2.00000
94 -7.8833 2.00000
95 -7.6821 2.00000
96 -7.4976 2.00000
97 -7.3960 2.00000
98 -7.0812 2.00000
99 -6.9968 2.00000
100 -6.7765 2.00000
101 -6.6818 2.00000
102 -6.6060 2.00000
103 -6.5492 2.00000
104 -6.4427 2.00000
105 -6.4009 2.00000
106 -6.3335 2.00000
107 -6.3005 2.00000
108 -6.2290 2.00000
109 -6.1739 2.00000
110 -6.1225 2.00000
111 -6.0936 2.00000
112 -6.0786 2.00000
113 -6.0176 2.00000
114 -5.9430 2.00000
115 -5.9191 2.00000
116 -5.8169 2.00000
117 -5.7755 2.00000
118 -5.6891 2.00000
119 -5.6556 2.00000
120 -5.6247 2.00000
121 -5.5552 2.00000
122 -5.5457 2.00000
123 -5.5040 2.00000
124 -5.4796 2.00000
125 -5.4213 2.00000
126 -5.3363 2.00000
127 -5.3135 2.00000
128 -5.2882 2.00000
129 -5.2570 2.00000
130 -5.2139 2.00000
131 -5.1569 2.00000
132 -5.1276 2.00000
133 -5.0891 2.00000
134 -5.0644 2.00000
135 -5.0064 2.00000
136 -4.9701 2.00000
137 -4.8857 2.00000
138 -4.8680 2.00000
139 -4.7604 2.00000
140 -4.7096 2.00000
141 -4.6849 2.00000
142 -4.6244 2.00000
143 -4.5826 2.00000
144 -4.5711 2.00000
145 -4.5365 2.00000
146 -4.4694 2.00000
147 -4.3797 2.00000
148 -4.3539 2.00000
149 -4.3065 2.00000
150 -4.2702 2.00000
151 -4.2273 2.00000
152 -4.1375 2.00000
153 -4.0840 2.00000
154 -3.9605 2.00000
155 -3.9124 2.00000
156 -3.8554 2.00000
157 -3.7774 2.00000
158 -3.7197 2.00000
159 -3.6747 2.00000
160 -3.5680 2.00000
161 -3.4939 2.00000
162 -3.3839 2.00000
163 -3.2150 2.00000
164 -3.1205 2.00000
165 -2.8998 2.00000
166 -2.8349 2.00000
167 -2.7651 2.00000
168 -2.5570 2.00000
169 -1.9858 1.96772
170 2.1047 -0.00000
171 2.2137 -0.00000
172 3.3936 -0.00000
173 4.0037 0.00000
174 4.0746 0.00000
175 4.2988 0.00000
176 4.3507 0.00000
177 4.5263 0.00000
178 4.9530 0.00000
179 5.0311 0.00000
180 5.2510 0.00000
181 5.3565 0.00000
182 5.5861 0.00000
183 5.8274 0.00000
184 5.9319 0.00000
185 6.1441 0.00000
186 6.3160 0.00000
187 6.5101 0.00000
188 6.6252 0.00000
189 6.7398 0.00000
190 6.7672 0.00000
191 6.8970 0.00000
192 7.0008 0.00000
193 7.1978 0.00000
194 7.4417 0.00000
195 7.5539 0.00000
196 7.7377 0.00000
197 7.7520 0.00000
198 7.8975 0.00000
199 7.9217 0.00000
200 8.0750 0.00000
201 8.2334 0.00000
202 8.3033 0.00000
203 8.4987 0.00000
204 8.5945 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -31.8807 2.00000
2 -28.7853 2.00000
3 -28.5975 2.00000
4 -28.4328 2.00000
5 -28.1283 2.00000
6 -28.0829 2.00000
7 -27.9351 2.00000
8 -27.7668 2.00000
9 -27.6349 2.00000
10 -27.5475 2.00000
11 -27.4580 2.00000
12 -27.2736 2.00000
13 -27.1981 2.00000
14 -26.9242 2.00000
15 -26.8166 2.00000
16 -26.7657 2.00000
17 -26.4810 2.00000
18 -26.4582 2.00000
19 -26.3594 2.00000
20 -26.2543 2.00000
21 -26.2129 2.00000
22 -26.1596 2.00000
23 -26.0575 2.00000
24 -26.0185 2.00000
25 -25.8919 2.00000
26 -25.6326 2.00000
27 -25.5612 2.00000
28 -25.5058 2.00000
29 -25.4392 2.00000
30 -25.4007 2.00000
31 -25.2911 2.00000
32 -25.2424 2.00000
33 -25.0977 2.00000
34 -25.0893 2.00000
35 -24.9292 2.00000
36 -24.6527 2.00000
37 -22.9320 2.00000
38 -22.7063 2.00000
39 -17.1447 2.00000
40 -16.8127 2.00000
41 -16.3313 2.00000
42 -15.9425 2.00000
43 -15.3603 2.00000
44 -14.7646 2.00000
45 -14.3336 2.00000
46 -14.1001 2.00000
47 -13.5971 2.00000
48 -13.3162 2.00000
49 -13.1723 2.00000
50 -12.9837 2.00000
51 -12.5331 2.00000
52 -12.3613 2.00000
53 -11.9338 2.00000
54 -11.8650 2.00000
55 -11.7017 2.00000
56 -11.5499 2.00000
57 -11.3183 2.00000
58 -11.1539 2.00000
59 -11.0077 2.00000
60 -10.7907 2.00000
61 -10.7330 2.00000
62 -10.6556 2.00000
63 -10.5748 2.00000
64 -10.3256 2.00000
65 -10.3042 2.00000
66 -10.1234 2.00000
67 -10.1135 2.00000
68 -10.0776 2.00000
69 -9.9680 2.00000
70 -9.9017 2.00000
71 -9.7625 2.00000
72 -9.7138 2.00000
73 -9.6077 2.00000
74 -9.5487 2.00000
75 -9.5224 2.00000
76 -9.4120 2.00000
77 -9.4039 2.00000
78 -9.3844 2.00000
79 -9.2880 2.00000
80 -9.2134 2.00000
81 -9.0829 2.00000
82 -9.0154 2.00000
83 -8.9640 2.00000
84 -8.9035 2.00000
85 -8.8988 2.00000
86 -8.7286 2.00000
87 -8.6805 2.00000
88 -8.4682 2.00000
89 -8.3715 2.00000
90 -8.3173 2.00000
91 -8.2034 2.00000
92 -8.0833 2.00000
93 -8.0021 2.00000
94 -7.9308 2.00000
95 -7.6950 2.00000
96 -7.4389 2.00000
97 -7.4113 2.00000
98 -7.1003 2.00000
99 -6.8770 2.00000
100 -6.7307 2.00000
101 -6.6783 2.00000
102 -6.6146 2.00000
103 -6.5548 2.00000
104 -6.4537 2.00000
105 -6.4011 2.00000
106 -6.3528 2.00000
107 -6.2749 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2354.36323 814.32686 -6752.67992 24.17742 118.39730 163.48829
Hartree 10798.81401 9092.90369 2194.09063 -41.53631 77.95568 74.27753
E(xc) -1783.44945 -1781.80636 -1782.59839 0.23316 0.22614 0.42585
Local -18378.26640-15096.97522 -611.75969 51.71053 -173.91605 -212.68059
n-local -1555.81449 -1562.65110 -1552.02494 1.01691 2.20962 2.11971
augment 647.64323 650.36928 642.20926 -5.73430 -4.00159 -3.33838
Kinetic 7335.87000 7324.65617 7257.33977 -44.04518 -27.74506 -27.23493
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.0416229 46.7048066 0.4582173 -14.1777770 -6.8739649 -2.9425210
in kB 54.3155179 101.3031689 0.9938778 -30.7517329 -14.9096952 -6.3823560
external PRESSURE = 52.2041882 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.560E+02 0.148E+03 0.459E+01 0.552E+02 -.147E+03 -.497E+01 0.833E+00 -.116E+01 -.114E+00 -.110E-02 -.303E-02 -.189E-02
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0.468E+03 -.215E+03 -.222E+03 -.498E+03 0.241E+03 0.259E+03 0.304E+02 -.266E+02 -.376E+02 -.339E-02 -.548E-02 -.230E-02
0.484E+03 -.117E+03 0.571E+03 -.519E+03 0.124E+03 -.615E+03 0.343E+02 -.646E+01 0.432E+02 -.819E-02 -.419E-02 -.102E-01
-.114E+03 0.760E+02 0.544E+03 0.136E+03 -.982E+02 -.588E+03 -.228E+02 0.224E+02 0.436E+02 0.240E-02 -.116E-01 -.162E-02
0.482E+03 -.801E+02 0.404E+03 -.534E+03 0.720E+02 -.405E+03 0.518E+02 0.837E+01 0.154E+01 -.375E-02 -.115E-01 -.499E-02
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0.220E+03 0.495E+02 -.159E+03 -.240E+03 -.371E+02 0.205E+03 0.205E+02 -.122E+02 -.470E+02 0.184E-02 -.852E-02 -.167E-02
-.675E+02 -.460E+03 -.321E+03 0.528E+02 0.504E+03 0.329E+03 0.144E+02 -.440E+02 -.775E+01 0.267E-02 0.625E-02 0.632E-02
-.466E+02 0.214E+03 0.220E+03 0.832E+01 -.226E+03 -.237E+03 0.382E+02 0.124E+02 0.174E+02 -.123E-02 -.139E-02 -.274E-02
0.317E+01 -.329E+01 -.154E+01 -.696E+01 0.258E+01 0.498E-01 0.488E+01 0.247E+01 0.272E+01 0.722E-03 0.140E-02 0.323E-03
0.332E+02 -.566E+02 0.679E+02 -.329E+02 0.651E+02 -.687E+02 0.176E+00 -.703E+01 0.357E+00 0.758E-04 -.602E-03 -.519E-03
-----------------------------------------------------------------------------------------------
0.252E+02 -.460E+02 0.202E+02 -.455E-12 0.284E-12 -.213E-12 -.252E+02 0.459E+02 -.201E+02 0.335E-01 0.138E+00 -.387E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.16724 4.66480 6.99097 0.399652 1.239996 -0.152989
2.02835 5.69649 7.32161 0.518144 -1.022391 0.492145
2.39849 5.06892 0.59268 0.605762 0.210592 1.991047
2.27567 4.52550 4.72608 -0.769535 1.418737 -2.057106
3.26614 3.92305 5.61772 0.429363 -0.519022 -0.240462
3.79950 1.59656 6.07252 -0.018742 0.052674 -0.499683
0.55270 3.22905 6.80676 -0.187373 -1.604377 0.817301
0.87296 3.98118 5.14993 -1.812454 -2.059537 -2.468403
7.34320 3.87094 8.37253 0.231415 0.226750 0.339394
8.09535 2.89871 7.31350 -1.274776 -0.858080 -1.123575
7.95271 6.24844 7.53195 0.136820 1.557613 0.283827
6.87322 5.31780 8.02623 -1.352924 0.097813 -1.478629
7.35021 6.21661 4.87221 -1.518777 0.721030 -2.000807
8.14847 5.78555 6.06753 3.124591 9.814573 -1.502489
8.86160 8.24966 4.73124 -0.582734 -0.284327 0.335311
7.36854 7.71264 4.87698 -1.370850 0.389129 -1.203241
8.16515 1.21244 3.38765 -1.067789 -0.006028 -0.879409
8.89996 0.64999 4.57808 -0.178081 0.873596 0.824604
3.28548 3.62091 7.85640 0.586989 0.798333 0.107669
4.10384 5.62627 7.09792 0.649006 -0.257391 -0.178890
2.31431 6.95856 6.94245 0.207540 0.271164 -0.965909
1.77340 3.84589 0.76826 1.204884 0.296259 0.467935
2.17911 5.64809 1.76539 -0.725853 1.875192 0.605734
3.74078 4.98049 0.51715 1.200066 -0.925595 0.910819
2.38200 4.19721 3.42043 0.416570 -1.522746 0.663516
2.51029 5.91895 4.65777 -0.268181 -1.391244 0.663749
4.45939 4.06855 5.04342 1.418937 0.711476 -0.197825
4.88206 1.77154 5.34282 2.065168 -0.735109 -0.464324
3.31710 0.38595 5.83990 -0.742910 -0.670674 -0.484130
4.08092 1.62758 7.36525 0.699798 -0.303812 0.885223
1.20963 2.04253 6.93062 -0.666011 0.495597 -0.501005
1.01806 3.89239 7.90020 -1.677415 -1.260171 -1.220378
0.54155 2.85319 4.39691 1.834156 1.720046 1.284948
-0.03280 4.71661 4.35286 1.682773 -0.818110 0.495620
6.21081 3.21553 8.69169 -0.382561 -0.554279 0.441964
8.12915 4.02547 0.40823 0.084298 -0.980541 1.447290
8.28172 1.74577 7.97215 -1.152529 -0.048386 0.730439
7.16279 2.71686 6.21435 0.397094 0.220243 2.356106
7.83713 7.55813 7.61936 -1.176360 1.061963 0.927138
-0.09349 5.98190 8.41588 -0.421659 0.218683 -0.495437
6.23502 6.00502 8.96707 -0.550425 -0.385211 1.501169
6.00095 5.09886 6.98050 1.488346 -0.356588 1.175732
7.64144 5.88968 3.49620 0.340185 0.825745 0.988381
6.10073 5.72399 4.86888 -0.484404 0.378503 0.700831
8.02443 4.63307 6.26208 -0.209406 -9.561657 -0.392252
0.50786 6.21575 5.68728 -3.613516 -1.678427 0.239286
0.52558 8.17193 5.92138 -0.080388 1.138989 -0.410345
0.43026 7.67013 3.68482 0.512471 -0.696688 -0.004719
6.63783 8.32568 5.85836 0.249497 -0.436892 -0.066530
6.56952 7.86101 3.78432 -0.016044 0.965453 -1.101110
8.75162 0.62894 2.30051 -0.184224 0.134392 -0.538570
6.80334 0.96892 3.38850 0.354390 0.277974 -0.002620
1.17269 0.99659 4.62190 0.562733 -2.472752 -1.052006
8.35489 1.00887 5.78843 -0.089584 0.272529 -1.199787
2.00589 5.92644 8.69822 -0.322574 -0.598076 0.364519
2.91964 2.56268 5.62138 -0.148070 0.516555 0.063936
1.14330 5.26691 6.84594 1.095277 1.759808 1.230946
8.16576 2.26022 3.32733 0.550224 1.466707 -0.453947
-----------------------------------------------------------------------------------
total drift: -0.004894 0.009762 0.006464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -301.1515656397 eV
energy without entropy= -301.1635112946 energy(sigma->0) = -301.15554752
d Force = 0.5632082E+01[ 0.228E-01, 0.112E+02] d Energy = 0.5317881E+01 0.314E+00
d Force =-0.4483335E+03[-0.493E+03,-0.404E+03] d Ewald =-0.4487090E+03 0.375E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1176200E+02 (-0.3084014E+03)
number of electron 337.9999995 magnetization
augmentation part 48.6165651 magnetization
free energy = -0.289389568071E+03 energy without entropy= -0.289439809302E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1344662E+02 (-0.1518286E+02)
number of electron 337.9999995 magnetization
augmentation part 49.0533386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7019
0.7019
free energy = -0.302836183611E+03 energy without entropy= -0.302868561032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4713894E+00 (-0.2634124E+00)
number of electron 337.9999995 magnetization
augmentation part 48.7327851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1910
1.1910 1.1910
free energy = -0.302364794186E+03 energy without entropy= -0.302399152984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1363510E+00 (-0.1289206E+00)
number of electron 337.9999995 magnetization
augmentation part 48.5558699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1911
1.8147 1.0019 0.7568
free energy = -0.302228443166E+03 energy without entropy= -0.302261503559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) : 0.5968799E-02 (-0.2086750E-01)
number of electron 337.9999995 magnetization
augmentation part 48.5651766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.3377 0.9810 0.9810 0.9423
free energy = -0.302222474367E+03 energy without entropy= -0.302251730046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2386108E-02 (-0.9002368E-02)
number of electron 337.9999995 magnetization
augmentation part 48.5669136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
2.4638 1.0304 1.0304 0.8601 0.8601
free energy = -0.302220088259E+03 energy without entropy= -0.302249242858E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.7340583E-03 (-0.2004407E-02)
number of electron 337.9999995 magnetization
augmentation part 48.5723267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2409
2.4585 1.0186 1.0186 1.2388 1.0385 0.6726
free energy = -0.302219354201E+03 energy without entropy= -0.302247233216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1034692E-02 (-0.2949436E-03)
number of electron 337.9999995 magnetization
augmentation part 48.5749362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2631
2.5296 1.7420 1.1075 0.9415 0.9415 0.8874 0.6920
free energy = -0.302218319509E+03 energy without entropy= -0.302246081217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 9) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3507758E-03 (-0.1326824E-03)
number of electron 337.9999995 magnetization
augmentation part 48.5727099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.6512 2.0659 0.9981 0.9981 1.1423 0.8848 0.8848 0.6887
free energy = -0.302217968733E+03 energy without entropy= -0.302245541159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 10) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.1975707E-03 (-0.4777292E-04)
number of electron 337.9999995 magnetization
augmentation part 48.5728456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.7084 2.2728 1.0631 1.0631 1.1649 0.9593 0.8550 0.8550 0.6956
free energy = -0.302217771162E+03 energy without entropy= -0.302245136854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 11) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1412190E-04 (-0.3116060E-04)
number of electron 337.9999995 magnetization
augmentation part 48.5737834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3855
3.0911 2.4587 1.6313 1.0634 1.0634 1.1889 0.9371 0.8646 0.8646 0.6923
free energy = -0.302217785284E+03 energy without entropy= -0.302245062143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 12) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.2346387E-05 (-0.6999010E-05)
number of electron 337.9999995 magnetization
augmentation part 48.5737834 magnetization
free energy = -0.302217787630E+03 energy without entropy= -0.302245010414E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4455 2 -57.4445 3 -60.5264 4 -58.7599 5 -58.4762
6 -60.8454 7 -58.8434 8 -58.9284 9 -58.3142 10 -58.7747
11 -58.9233 12 -58.7116 13 -59.0829 14 -59.3571 15 -58.9770
16 -58.9341 17 -57.9159 18 -58.5253 19 -81.4733 20 -81.3123
21 -80.6746 22 -81.6586 23 -80.8062 24 -81.1670 25 -81.5282
26 -82.1283 27 -81.6167 28 -81.5168 29 -81.6964 30 -81.5039
31 -81.9350 32 -81.6302 33 -82.1569 34 -81.8049 35 -81.2572
36 -81.2675 37 -80.9602 38 -82.2745 39 -82.5045 40 -81.6337
41 -81.1542 42 -82.6715 43 -82.5164 44 -81.5977 45 -80.7427
46 -84.5981 47 -81.5531 48 -82.0223 49 -81.9176 50 -81.3578
51 -81.2318 52 -81.0826 53 -81.2715 54 -81.7989 55 -77.5667
56 -77.9623 57 -39.7024 58 -38.1872
E-fermi : -2.1406 XC(G=0): -7.7644 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.1667 2.00000
2 -29.2386 2.00000
3 -28.9120 2.00000
4 -28.6322 2.00000
5 -28.3573 2.00000
6 -28.2430 2.00000
7 -28.2064 2.00000
8 -28.1641 2.00000
9 -27.8969 2.00000
10 -27.7525 2.00000
11 -27.4990 2.00000
12 -27.2373 2.00000
13 -27.1152 2.00000
14 -26.9643 2.00000
15 -26.7879 2.00000
16 -26.6659 2.00000
17 -26.5212 2.00000
18 -26.1629 2.00000
19 -26.1230 2.00000
20 -26.0129 2.00000
21 -25.9749 2.00000
22 -25.8567 2.00000
23 -25.8355 2.00000
24 -25.8058 2.00000
25 -25.7355 2.00000
26 -25.6693 2.00000
27 -25.6447 2.00000
28 -25.6179 2.00000
29 -25.5935 2.00000
30 -25.5453 2.00000
31 -25.4988 2.00000
32 -25.4032 2.00000
33 -25.2519 2.00000
34 -25.1430 2.00000
35 -25.0597 2.00000
36 -24.6964 2.00000
37 -23.0574 2.00000
38 -22.9977 2.00000
39 -17.0887 2.00000
40 -16.3668 2.00000
41 -15.8027 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.214 13.583 -0.002 0.005 0.008 0.004 -0.016 -0.023
13.583 18.062 -0.002 0.007 0.010 0.006 -0.021 -0.031
-0.002 -0.002 -4.374 0.006 -0.007 8.569 -0.012 0.014
0.005 0.007 0.006 -4.366 -0.003 -0.012 8.555 0.006
0.008 0.010 -0.007 -0.003 -4.366 0.014 0.006 8.554
0.004 0.006 8.569 -0.012 0.014 -18.927 0.025 -0.028
-0.016 -0.021 -0.012 8.555 0.006 0.025 -18.900 -0.012
-0.023 -0.031 0.014 0.006 8.554 -0.028 -0.012 -18.897
total augmentation occupancy for first ion, spin component: 1
7.553 -3.548 0.049 0.246 0.249 0.007 0.059 0.063
-3.548 1.890 -0.002 -0.245 -0.294 -0.003 -0.042 -0.046
0.049 -0.002 1.476 0.136 -0.129 0.151 0.000 0.004
0.246 -0.245 0.136 1.461 -0.071 0.001 0.125 -0.001
0.249 -0.294 -0.129 -0.071 1.477 0.003 -0.001 0.124
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0.059 -0.042 0.000 0.125 -0.001 -0.001 0.013 0.000
0.063 -0.046 0.004 -0.001 0.124 0.002 0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1985.23052 512.64577 -6791.10550 30.68350 185.74036 142.34406
Hartree 10340.43641 8878.86615 2161.25409 6.87699 95.07534 39.50856
E(xc) -1781.96378 -1781.18456 -1781.63777 0.03105 0.37345 0.41804
Local -17524.37029-14607.06229 -539.54528 -18.36983 -246.75872 -154.09078
n-local -1558.27868 -1557.52581 -1552.81727 -0.07413 0.58012 0.28653
augment 646.85570 651.82518 643.24969 -3.30839 -4.53056 -2.41353
Kinetic 7315.33775 7322.53837 7254.64227 -22.94660 -33.01796 -22.93855
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.1291242 25.9843063 -0.0782690 -7.1074021 -2.5379776 3.1143259
in kB 63.1813469 56.3602071 -0.1697662 -15.4160226 -5.5048976 6.7550025
external PRESSURE = 39.7905959 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.301E+02 -.251E+02 0.211E+02 0.226E+02 0.266E+02 -.264E+02 0.978E+01 -.165E+01 0.646E+01 -.343E-02 0.399E-02 -.171E-02
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0.223E+02 0.107E+03 -.594E+03 0.734E+01 -.104E+03 0.638E+03 -.302E+02 -.410E+01 -.444E+02 -.133E-02 0.386E-02 -.537E-02
0.745E+02 0.494E+03 -.554E+03 -.677E+02 -.537E+03 0.583E+03 -.762E+01 0.423E+02 -.283E+02 0.275E-02 0.829E-03 -.794E-02
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0.164E+03 -.475E+03 -.466E+03 -.170E+03 0.541E+03 0.471E+03 0.578E+01 -.642E+02 -.310E+01 0.425E-02 -.494E-02 -.743E-02
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0.241E+03 -.371E+03 -.555E+03 -.262E+03 0.397E+03 0.594E+03 0.208E+02 -.273E+02 -.385E+02 0.439E-02 0.164E-02 -.276E-02
0.297E+03 -.534E+02 0.147E+02 -.344E+03 0.402E+02 -.765E+02 0.429E+02 0.120E+02 0.578E+02 0.104E-02 0.599E-02 -.592E-02
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0.479E+03 -.903E+02 0.396E+03 -.531E+03 0.820E+02 -.397E+03 0.529E+02 0.887E+01 0.184E+01 -.258E-02 -.783E-02 0.605E-02
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0.305E+02 -.562E+02 0.652E+02 -.300E+02 0.626E+02 -.660E+02 -.130E+00 -.635E+01 0.388E+00 -.292E-03 -.871E-03 0.410E-03
-----------------------------------------------------------------------------------------------
0.439E+02 -.541E+02 -.207E+02 0.554E-12 0.121E-12 0.131E-11 -.439E+02 0.541E+02 0.209E+02 -.800E-02 0.761E-01 -.165E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15125 4.71145 6.94446 2.319289 -0.143957 1.200385
2.06906 5.69361 7.39291 2.818630 0.403105 -0.729335
2.44366 5.06535 0.65982 0.695685 1.762651 1.685234
2.31995 4.55339 4.67822 -1.849139 -1.834257 -0.902132
3.29927 3.91198 5.59887 -0.366765 1.155676 -1.368316
3.82465 1.59460 6.04619 0.561030 -0.477922 0.148263
0.46313 3.08027 6.79054 0.651136 1.701663 1.092933
0.79372 3.90137 5.07350 1.313407 -0.432246 -0.373828
7.36347 3.86981 8.39464 0.071004 -0.269832 1.202401
8.01778 2.86159 7.26048 2.714762 0.266618 4.486985
7.90908 6.36590 7.59868 0.633345 -3.247659 -1.616604
6.79028 5.27260 7.99153 5.915320 3.028174 4.402335
7.30471 6.23377 4.74803 -1.970819 2.054872 4.431662
8.22841 6.08541 5.94833 -7.923889 -6.226345 4.517874
8.81424 8.25057 4.72115 0.477906 0.862279 -0.638416
7.33399 7.73828 4.82135 -2.685138 0.663550 -1.207488
8.15650 1.24466 3.36597 -0.870271 1.242079 -1.377553
8.87794 0.66692 4.53981 0.556879 -0.664896 0.530945
3.32317 3.67546 7.82781 0.109069 0.387052 0.164278
4.14887 5.62411 7.09977 0.219700 -0.170345 -0.599100
2.33811 6.95320 6.93487 0.417307 0.799173 -0.377244
1.86906 3.89505 0.84385 0.004453 -1.135231 0.096937
2.12772 5.76237 1.80760 0.286302 0.702038 -0.686641
3.79278 4.94307 0.59579 0.133988 0.001757 1.159223
2.40201 4.07115 3.39863 0.752481 0.106996 0.714752
2.51283 5.89600 4.67412 -0.383705 -0.583768 -0.334388
4.52783 4.13557 5.02960 -0.166208 -0.640002 0.581284
4.98948 1.69730 5.33641 -0.593621 -0.159425 0.394362
3.29129 0.39663 5.82877 -0.295109 -0.282848 -0.665729
4.11255 1.58643 7.37066 0.366778 0.241565 -0.333445
1.21441 2.00325 6.92531 -0.613927 -1.153963 -0.371748
0.92297 3.80973 7.89547 -0.938789 -0.443249 -1.430399
0.66597 2.73055 4.42001 0.419225 3.449230 -0.110958
0.00714 4.74633 4.27537 1.575945 -3.097033 0.110957
6.20192 3.19898 8.71490 -0.044640 -0.286664 0.337955
8.12240 3.96657 0.49135 -0.560039 -0.516656 -0.136250
8.20807 1.72523 8.02636 -0.839819 -0.768614 0.601636
7.15693 2.69030 6.37013 -4.351558 -2.224081 -2.523313
7.77562 7.64097 7.67680 -0.771747 1.950311 2.075603
-0.07207 5.97010 8.43526 -2.312616 1.633139 -1.489123
6.22203 5.99065 9.03960 -0.845714 -0.964575 0.433185
6.07378 5.06839 7.03305 -4.221958 -1.122658 -4.046802
7.63745 5.96331 3.56232 1.111579 -0.996794 -4.366803
6.04489 5.73878 4.88240 0.494519 0.702401 0.400920
7.98030 4.47892 6.20761 0.860689 5.080983 -1.811119
0.34471 6.19920 5.71340 7.295023 1.260883 -1.526540
0.52802 8.26270 5.90961 -0.560750 -1.212046 -0.238560
0.45231 7.64303 3.71410 -0.026975 -0.510277 0.313055
6.62630 8.32146 5.85364 0.330296 -0.613140 -1.112242
6.54382 7.89208 3.68479 0.284861 1.288571 -0.084807
8.72890 0.63806 2.28074 -0.150427 0.157801 -0.460839
6.80368 0.99601 3.37660 0.322092 0.564708 0.078644
1.19574 0.87165 4.56871 0.138073 -1.817527 -1.287552
8.35887 1.00267 5.74462 -0.596801 1.467737 -0.525533
2.00825 5.87067 8.70534 0.688962 -0.308087 2.621642
2.90115 2.56577 5.61593 2.587586 0.196859 0.108953
1.25640 5.40928 6.91547 -3.495957 -0.889100 -0.765431
8.19671 2.32893 3.29742 0.309061 0.061328 -0.394165
-----------------------------------------------------------------------------------
total drift: -0.005221 0.005514 -0.028435
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -302.2177876304 eV
energy without entropy= -302.2450104144 energy(sigma->0) = -302.22686189
d Force = 0.1800109E+01[-0.854E+01, 0.121E+02] d Energy = 0.1066222E+01 0.734E+00
d Force = 0.7131646E+03[ 0.622E+03, 0.805E+03] d Ewald = 0.7092403E+03 0.392E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.066222 1 .order -1.800109 -12.141619 8.541400
(g-gl).g = 0.146E+02 g.g = 0.177E+02 gl.gl = 0.253E+02
g(Force) = 0.177E+02 g(Stress)= 0.000E+00 ortho =-0.587E-01
gamma = 0.57560
trial = 0.68805
opt step = 0.36746 (harmonic = 0.40391) maximal distance =0.16014358
next E = -304.281932 (d E = -3.13037)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1627031E+00 (-0.6807565E+02)
number of electron 338.0000000 magnetization
augmentation part 48.6066093 magnetization
free energy = -0.302380488433E+03 energy without entropy= -0.302392713032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1795831E+01 (-0.2113210E+01)
number of electron 337.9999999 magnetization
augmentation part 48.6050261 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7474
0.7474
free energy = -0.304176319768E+03 energy without entropy= -0.304188507043E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.3659993E-01 (-0.4226610E-01)
number of electron 337.9999999 magnetization
augmentation part 48.5447466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
1.1680 1.5066
free energy = -0.304139719843E+03 energy without entropy= -0.304151880938E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1602760E-01 (-0.1840192E-01)
number of electron 337.9999999 magnetization
augmentation part 48.5432066 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.2855 0.9540 0.7326
free energy = -0.304123692245E+03 energy without entropy= -0.304135802305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1150522E-02 (-0.4845105E-02)
number of electron 337.9999999 magnetization
augmentation part 48.5317192 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
2.4490 1.0119 1.0119 0.9007
free energy = -0.304124842767E+03 energy without entropy= -0.304136939531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3141376E-02 (-0.2574073E-02)
number of electron 337.9999999 magnetization
augmentation part 48.5311625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.4444 1.0184 1.0184 1.0473 1.0473
free energy = -0.304121701391E+03 energy without entropy= -0.304133796888E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.4041799E-04 (-0.3423585E-03)
number of electron 337.9999999 magnetization
augmentation part 48.5323207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3537
2.4704 1.6633 1.0441 1.0441 0.8975 1.0030
free energy = -0.304121660973E+03 energy without entropy= -0.304133753688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1712375E-03 (-0.2960989E-04)
number of electron 337.9999999 magnetization
augmentation part 48.5326365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
2.5912 1.9773 1.0985 1.0237 0.9744 1.0229 1.0229
free energy = -0.304121489736E+03 energy without entropy= -0.304133579711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.6229010E-04 (-0.9436155E-05)
number of electron 337.9999999 magnetization
augmentation part 48.5327262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
2.6542 2.2381 1.0487 1.0487 1.2058 1.2058 0.9303 0.9303
free energy = -0.304121427446E+03 energy without entropy= -0.304133516390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.1231824E-04 (-0.6596153E-05)
number of electron 337.9999999 magnetization
augmentation part 48.5327024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4834
2.8811 2.4773 1.4323 1.4323 1.0479 1.0479 0.9217 1.0551 1.0551
free energy = -0.304121415127E+03 energy without entropy= -0.304133503935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 11) ---------------------------------------
eigenvalue-minimisations : 2874
total energy-change (2. order) :-0.1380031E-05 (-0.2580617E-05)
number of electron 337.9999999 magnetization
augmentation part 48.5327024 magnetization
free energy = -0.304121416507E+03 energy without entropy= -0.304133505087E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4326 2 -57.3999 3 -60.4138 4 -58.8385 5 -58.4733
6 -60.8082 7 -59.1685 8 -59.1225 9 -58.7201 10 -58.9285
11 -59.1013 12 -58.7796 13 -58.9790 14 -59.4014 15 -58.7777
16 -58.7964 17 -57.7921 18 -58.3691 19 -81.5616 20 -81.3182
21 -80.7393 22 -81.3692 23 -80.9052 24 -81.1109 25 -81.6020
26 -81.8021 27 -81.6586 28 -81.5299 29 -81.6415 30 -81.5829
31 -81.9125 32 -82.0884 33 -81.9727 34 -81.7785 35 -81.6027
36 -81.6017 37 -81.5042 38 -81.7049 39 -82.3481 40 -81.9086
41 -81.6277 42 -82.0861 43 -81.7509 44 -81.6650 45 -82.4739
46 -83.0425 47 -81.3460 48 -81.8584 49 -81.7725 50 -81.2438
51 -81.1857 52 -80.9595 53 -81.2409 54 -81.5395 55 -77.4434
56 -77.8133 57 -39.1767 58 -38.2739
E-fermi : -2.0118 XC(G=0): -7.7512 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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165 -2.9296 2.00000
166 -2.8413 2.00000
167 -2.7205 2.00001
168 -2.6637 2.00004
169 -2.1657 1.96363
170 2.4078 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 2151.28136 641.55468 -6778.14060 39.50810 155.56262 154.54306
Hartree 10551.18582 8973.41241 2169.20221 -11.12509 87.08894 57.62968
E(xc) -1782.21988 -1781.06041 -1781.64412 0.15693 0.31438 0.42823
Local -17916.46835-14822.10765 -561.34619 -0.92823 -213.59387 -185.76483
n-local -1556.92537 -1559.45743 -1552.45563 0.52824 1.24258 1.06894
augment 647.31615 651.18628 642.63799 -4.59365 -4.29517 -2.80111
Kinetic 7322.28958 7320.29417 7252.25355 -34.75524 -30.70082 -24.66948
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 22.3408246 29.7035553 -3.6112932 -11.2089508 -4.3813420 0.4344888
in kB 48.4574607 64.4272935 -7.8329293 -24.3123208 -9.5031724 0.9424104
external PRESSURE = 35.0172750 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.237E+03 -.193E+03 0.966E+02 0.292E+03 0.208E+03 -.111E+03 -.558E+02 -.154E+02 0.139E+02 -.715E-02 -.226E-02 0.527E-02
-.289E+03 -.132E+03 -.277E+03 0.318E+03 0.132E+03 0.320E+03 -.297E+02 -.200E+00 -.435E+02 -.331E-02 -.457E-03 0.504E-02
-.305E+03 -.879E+01 0.614E+03 0.334E+03 -.156E+02 -.658E+03 -.286E+02 0.238E+02 0.445E+02 -.438E-02 -.238E-02 0.738E-03
0.465E+03 -.203E+03 -.218E+03 -.494E+03 0.228E+03 0.256E+03 0.297E+02 -.257E+02 -.387E+02 0.295E-02 -.621E-03 0.705E-02
0.481E+03 -.113E+03 0.566E+03 -.514E+03 0.121E+03 -.609E+03 0.328E+02 -.619E+01 0.425E+02 0.343E-02 -.141E-02 -.424E-02
-.114E+03 0.787E+02 0.541E+03 0.137E+03 -.101E+03 -.586E+03 -.224E+02 0.226E+02 0.438E+02 -.456E-02 0.308E-02 -.646E-02
0.480E+03 -.857E+02 0.399E+03 -.532E+03 0.774E+02 -.401E+03 0.524E+02 0.865E+01 0.170E+01 0.261E-02 0.336E-02 -.536E-02
-.467E+03 0.121E+03 0.374E+03 0.521E+03 -.110E+03 -.372E+03 -.537E+02 -.130E+02 -.359E+01 -.528E-02 0.780E-03 0.175E-02
0.220E+03 0.367E+02 -.156E+03 -.241E+03 -.245E+02 0.204E+03 0.204E+02 -.113E+02 -.485E+02 -.106E-02 0.780E-03 0.288E-02
-.633E+02 -.439E+03 -.314E+03 0.466E+02 0.481E+03 0.326E+03 0.170E+02 -.419E+02 -.104E+02 -.247E-04 -.157E-02 0.496E-03
-.565E+02 0.207E+03 0.208E+03 0.175E+02 -.219E+03 -.224E+03 0.404E+02 0.128E+02 0.158E+02 0.610E-04 0.195E-02 0.415E-02
0.814E+01 -.323E+01 0.135E+01 -.151E+02 0.986E+00 -.437E+01 0.585E+01 0.256E+01 0.341E+01 -.201E-03 0.203E-03 0.526E-03
0.319E+02 -.565E+02 0.666E+02 -.314E+02 0.638E+02 -.674E+02 0.539E-03 -.666E+01 0.373E+00 -.226E-03 0.261E-03 -.584E-03
-----------------------------------------------------------------------------------------------
0.342E+02 -.434E+02 -.158E+01 0.753E-12 0.334E-12 -.711E-13 -.342E+02 0.434E+02 0.147E+01 -.213E-01 -.143E-01 0.124E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.15870 4.68971 6.96613 1.396986 0.530797 0.587694
2.05009 5.69495 7.35969 1.490446 -0.324190 -0.280999
2.42262 5.06701 0.62854 0.599529 0.941668 1.852492
2.29931 4.54040 4.70052 -1.466055 -0.286704 -1.395691
3.28383 3.91713 5.60765 0.014386 0.389982 -0.838045
3.81293 1.59552 6.05846 0.337028 -0.192029 -0.166074
0.50487 3.14959 6.79810 0.269917 0.232665 0.981880
0.83064 3.93856 5.10911 0.050949 -1.222168 -1.453093
7.35402 3.87034 8.38434 0.133628 -0.052554 0.818234
8.05392 2.87889 7.28519 0.111734 -0.514114 1.194637
7.92941 6.31117 7.56759 0.365897 -1.326844 -0.950306
6.82892 5.29366 8.00770 2.014646 1.601243 0.791038
7.32591 6.22577 4.80589 -1.667246 1.329314 0.546582
8.19116 5.94569 6.00387 -0.057705 -3.156976 1.995245
8.83631 8.25015 4.72585 -0.037709 0.301948 -0.153041
7.35009 7.72633 4.84727 -2.054399 0.504229 -1.297966
8.16053 1.22965 3.37607 -0.982762 0.699221 -1.145065
8.88820 0.65903 4.55764 0.183022 0.032101 0.670220
3.30561 3.65004 7.84113 0.319730 0.579560 0.132434
4.12789 5.62512 7.09891 0.424022 -0.216622 -0.406142
2.32702 6.95570 6.93840 0.278033 0.500019 -0.644899
1.82449 3.87214 0.80863 0.618518 -0.370281 0.188911
2.15167 5.70912 1.78793 -0.174125 1.271701 -0.123134
3.76855 4.96051 0.55915 0.589577 -0.433715 1.077983
2.39269 4.12989 3.40879 0.600351 -0.636939 0.686940
2.51165 5.90670 4.66650 -0.389092 -1.075398 0.129700
4.49594 4.10434 5.03604 0.543393 -0.024977 0.237188
4.93942 1.73189 5.33940 0.549276 -0.409387 0.039317
3.30331 0.39165 5.83396 -0.518985 -0.464994 -0.584668
4.09781 1.60560 7.36814 0.507474 -0.002216 0.210028
1.21218 2.02155 6.92778 -0.691925 -0.383009 -0.435447
0.96728 3.84825 7.89767 -1.262987 -0.785613 -1.341801
0.60800 2.78769 4.40924 1.028484 2.835454 0.585693
-0.01147 4.73248 4.31147 1.698996 -2.236055 0.276679
6.20606 3.20669 8.70409 -0.171160 -0.400483 0.377958
8.12555 3.99401 0.45262 -0.286985 -0.737876 0.545668
8.24238 1.73480 8.00110 -1.004011 -0.390389 0.601182
7.15966 2.70268 6.29755 -1.274365 -0.824493 0.514773
7.80428 7.60237 7.65004 -0.933516 1.460570 1.558226
-0.08205 5.97560 8.42623 -1.515898 0.991565 -1.111587
6.22808 5.99735 9.00581 -0.679323 -0.747237 0.885851
6.03984 5.08259 7.00856 -1.008497 -0.575248 -0.749078
7.63931 5.92900 3.53152 0.504325 0.092071 -0.921989
6.07091 5.73189 4.87610 -0.016122 0.518979 0.570806
8.00086 4.55075 6.23299 0.845535 3.090033 -1.727698
0.42073 6.20691 5.70123 -0.832092 -0.224151 -0.005532
0.52689 8.22041 5.91510 -0.320804 -0.100668 -0.352655
0.44204 7.65566 3.70046 0.237660 -0.590636 0.153146
6.63167 8.32342 5.85584 0.297258 -0.561704 -0.647326
6.55579 7.87760 3.73117 0.155048 1.154727 -0.505494
8.73948 0.63381 2.28995 -0.164852 0.141278 -0.499214
6.80352 0.98339 3.38214 0.339515 0.434468 0.041186
1.18500 0.92987 4.59349 0.367357 -2.150454 -1.151671
8.35702 1.00556 5.76503 -0.345520 0.904097 -0.847948
2.00715 5.89666 8.70202 0.240895 -0.434329 1.449522
2.90976 2.56433 5.61847 1.396275 0.326226 0.070387
1.20370 5.34294 6.88308 -1.078244 0.311977 0.392789
8.18229 2.29691 3.31136 0.424494 0.676558 -0.427829
-----------------------------------------------------------------------------------
total drift: 0.003603 0.003614 0.011589
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -304.1214165074 eV
energy without entropy= -304.1335050872 energy(sigma->0) = -304.12544603
d Force = 0.1947856E+01[-0.841E-01, 0.398E+01] d Energy = 0.1903629E+01 0.442E-01
d Force =-0.3081939E+03[-0.327E+03,-0.290E+03] d Ewald =-0.3079247E+03-0.269E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1371305E+01 (-0.1137958E+03)
number of electron 337.9999992 magnetization
augmentation part 48.6708095 magnetization
free energy = -0.302750110133E+03 energy without entropy= -0.302779471915E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.3263477E+01 (-0.3700406E+01)
number of electron 337.9999992 magnetization
augmentation part 48.8659592 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7765
0.7765
free energy = -0.306013587472E+03 energy without entropy= -0.306040665464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1124779E+00 (-0.6433091E-01)
number of electron 337.9999992 magnetization
augmentation part 48.7262436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3493
0.9940 1.7047
free energy = -0.305901109608E+03 energy without entropy= -0.305927675958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1850822E-01 (-0.3856524E-01)
number of electron 337.9999992 magnetization
augmentation part 48.6394659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2708
2.1720 0.8202 0.8202
free energy = -0.305882601391E+03 energy without entropy= -0.305909023331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.2449218E-02 (-0.6363897E-02)
number of electron 337.9999992 magnetization
augmentation part 48.6522655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
2.4380 1.0091 1.0091 0.8824
free energy = -0.305885050609E+03 energy without entropy= -0.305911441969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2499661E-02 (-0.2949104E-02)
number of electron 337.9999992 magnetization
augmentation part 48.6562219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.4459 0.9899 0.9899 1.0043 1.0043
free energy = -0.305882550948E+03 energy without entropy= -0.305908995364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1634411E-03 (-0.4224480E-03)
number of electron 337.9999992 magnetization
augmentation part 48.6645633 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.4687 1.0947 1.0947 1.1347 1.1347 0.8196
free energy = -0.305882387507E+03 energy without entropy= -0.305908851980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1183466E-03 (-0.8257615E-04)
number of electron 337.9999992 magnetization
augmentation part 48.6665434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3131
2.5210 1.4802 1.4802 0.9575 0.9575 0.8977 0.8977
free energy = -0.305882269161E+03 energy without entropy= -0.305908755707E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.2695120E-04 (-0.1613875E-04)
number of electron 337.9999992 magnetization
augmentation part 48.6642395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3189
2.6196 1.9674 1.0389 1.0389 1.2156 0.8478 0.9116 0.9116
free energy = -0.305882242209E+03 energy without entropy= -0.305908733055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 10) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.1780837E-04 (-0.1069877E-04)
number of electron 337.9999992 magnetization
augmentation part 48.6652474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3412
2.6392 2.1760 1.0375 1.0375 1.1982 1.1982 0.8403 0.9720 0.9720
free energy = -0.305882224401E+03 energy without entropy= -0.305908716618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 11) ---------------------------------------
eigenvalue-minimisations : 2685
total energy-change (2. order) :-0.5037655E-06 (-0.2370127E-05)
number of electron 337.9999992 magnetization
augmentation part 48.6652474 magnetization
free energy = -0.305882224905E+03 energy without entropy= -0.305908718699E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4203 2 -57.3276 3 -60.4549 4 -58.6349 5 -58.2685
6 -60.7808 7 -58.9144 8 -59.1054 9 -58.6642 10 -58.7648
11 -58.9767 12 -58.7020 13 -58.7012 14 -59.4269 15 -58.5535
16 -58.7042 17 -57.8846 18 -58.3070 19 -81.4915 20 -81.5211
21 -80.5813 22 -81.2736 23 -81.3512 24 -81.1140 25 -81.9516
26 -81.9949 27 -81.5352 28 -81.4787 29 -81.5322 30 -81.4022
31 -81.9116 32 -82.4552 33 -83.1615 34 -82.0506 35 -81.3593
36 -81.6824 37 -81.4161 38 -81.7740 39 -81.5443 40 -82.2634
41 -81.4764 42 -81.6642 43 -81.6377 44 -81.8628 45 -82.4629
46 -83.6339 47 -81.2988 48 -81.6160 49 -81.8589 50 -81.5941
51 -81.1142 52 -81.3626 53 -81.2161 54 -81.8792 55 -77.2924
56 -77.8698 57 -38.8541 58 -38.2551
E-fermi : -2.0498 XC(G=0): -7.7644 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.3253 2.00000
2 -29.8994 2.00000
3 -28.7157 2.00000
4 -28.2785 2.00000
5 -28.1972 2.00000
6 -28.1395 2.00000
7 -28.0842 2.00000
8 -28.0213 2.00000
9 -27.8673 2.00000
10 -27.8094 2.00000
11 -27.6620 2.00000
12 -27.3562 2.00000
13 -27.2361 2.00000
14 -27.2245 2.00000
15 -26.9080 2.00000
16 -26.8669 2.00000
17 -26.7434 2.00000
18 -26.6548 2.00000
19 -26.4456 2.00000
20 -26.3469 2.00000
21 -26.2660 2.00000
22 -26.1298 2.00000
23 -26.0927 2.00000
24 -25.8110 2.00000
25 -25.8024 2.00000
26 -25.7414 2.00000
27 -25.6953 2.00000
28 -25.6800 2.00000
29 -25.6644 2.00000
30 -25.5673 2.00000
31 -25.5367 2.00000
32 -25.4970 2.00000
33 -25.4888 2.00000
34 -25.4213 2.00000
35 -25.3468 2.00000
36 -25.2975 2.00000
37 -23.0116 2.00000
38 -22.6166 2.00000
39 -16.4103 2.00000
40 -16.1079 2.00000
41 -15.6775 2.00000
42 -15.3482 2.00000
43 -15.0380 2.00000
44 -14.7823 2.00000
45 -13.9834 2.00000
46 -13.7430 2.00000
47 -13.2183 2.00000
48 -13.1825 2.00000
49 -13.0490 2.00000
50 -12.5289 2.00000
51 -12.3777 2.00000
52 -11.9597 2.00000
53 -11.8707 2.00000
54 -11.6455 2.00000
55 -11.4663 2.00000
56 -11.3886 2.00000
57 -11.2270 2.00000
58 -11.2054 2.00000
59 -10.9597 2.00000
60 -10.8788 2.00000
61 -10.7627 2.00000
62 -10.7212 2.00000
63 -10.3896 2.00000
64 -10.3598 2.00000
65 -10.2840 2.00000
66 -10.2125 2.00000
67 -10.1635 2.00000
68 -10.0550 2.00000
69 -9.9951 2.00000
70 -9.9173 2.00000
71 -9.7980 2.00000
72 -9.7395 2.00000
73 -9.7029 2.00000
74 -9.6505 2.00000
75 -9.6130 2.00000
76 -9.5562 2.00000
77 -9.5000 2.00000
78 -9.3579 2.00000
79 -9.2965 2.00000
80 -9.2084 2.00000
81 -9.1414 2.00000
82 -9.1383 2.00000
83 -9.0354 2.00000
84 -8.8777 2.00000
85 -8.7696 2.00000
86 -8.7226 2.00000
87 -8.6618 2.00000
88 -8.5732 2.00000
89 -8.5536 2.00000
90 -8.5148 2.00000
91 -8.3703 2.00000
92 -8.2271 2.00000
93 -8.0532 2.00000
94 -7.8131 2.00000
95 -7.5745 2.00000
96 -7.4431 2.00000
97 -7.3897 2.00000
98 -7.2946 2.00000
99 -7.1055 2.00000
100 -6.9426 2.00000
101 -6.8281 2.00000
102 -6.7467 2.00000
103 -6.6504 2.00000
104 -6.5110 2.00000
105 -6.4042 2.00000
106 -6.3643 2.00000
107 -6.2814 2.00000
108 -6.1897 2.00000
109 -6.1720 2.00000
110 -6.0999 2.00000
111 -6.0936 2.00000
112 -6.0209 2.00000
113 -5.9644 2.00000
114 -5.9303 2.00000
115 -5.9203 2.00000
116 -5.8707 2.00000
117 -5.7996 2.00000
118 -5.7606 2.00000
119 -5.7126 2.00000
120 -5.6546 2.00000
121 -5.6353 2.00000
122 -5.5942 2.00000
123 -5.5641 2.00000
124 -5.5162 2.00000
125 -5.4673 2.00000
126 -5.4189 2.00000
127 -5.3731 2.00000
128 -5.3089 2.00000
129 -5.2422 2.00000
130 -5.2305 2.00000
131 -5.1881 2.00000
132 -5.1397 2.00000
133 -5.0840 2.00000
134 -5.0615 2.00000
135 -4.9937 2.00000
136 -4.9280 2.00000
137 -4.8925 2.00000
138 -4.8307 2.00000
139 -4.8090 2.00000
140 -4.7681 2.00000
141 -4.7470 2.00000
142 -4.6807 2.00000
143 -4.6464 2.00000
144 -4.6206 2.00000
145 -4.5747 2.00000
146 -4.5366 2.00000
147 -4.5251 2.00000
148 -4.4808 2.00000
149 -4.4665 2.00000
150 -4.4120 2.00000
151 -4.3354 2.00000
152 -4.2864 2.00000
153 -4.2181 2.00000
154 -4.1718 2.00000
155 -4.0766 2.00000
156 -4.0359 2.00000
157 -3.9869 2.00000
158 -3.8344 2.00000
159 -3.7326 2.00000
160 -3.6423 2.00000
161 -3.6090 2.00000
162 -3.5571 2.00000
163 -3.3048 2.00000
164 -3.0451 2.00000
165 -2.9107 2.00000
166 -2.7252 2.00002
167 -2.5614 2.00178
168 -2.2866 2.07038
169 -2.1838 1.89804
170 2.7695 -0.00000
171 3.2214 -0.00000
172 4.2899 0.00000
173 4.4625 0.00000
174 4.5357 0.00000
175 4.7144 0.00000
176 4.9656 0.00000
177 5.1655 0.00000
178 5.2629 0.00000
179 5.5220 0.00000
180 5.5951 0.00000
181 5.7894 0.00000
182 6.0330 0.00000
183 6.2929 0.00000
184 6.3961 0.00000
185 6.4775 0.00000
186 6.6135 0.00000
187 6.7681 0.00000
188 6.8380 0.00000
189 6.9935 0.00000
190 7.1134 0.00000
191 7.2430 0.00000
192 7.3341 0.00000
193 7.4787 0.00000
194 7.5076 0.00000
195 7.6913 0.00000
196 7.7394 0.00000
197 7.8657 0.00000
198 7.9703 0.00000
199 8.0509 0.00000
200 8.1185 0.00000
201 8.2469 0.00000
202 8.2824 0.00000
203 8.3441 0.00000
204 8.4910 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -30.3257 2.00000
2 -29.9003 2.00000
3 -28.7111 2.00000
4 -28.3020 2.00000
5 -28.1943 2.00000
6 -28.1291 2.00000
7 -28.0976 2.00000
8 -28.0180 2.00000
9 -27.8675 2.00000
10 -27.8106 2.00000
11 -27.6400 2.00000
12 -27.3600 2.00000
13 -27.2420 2.00000
14 -27.2268 2.00000
15 -26.9063 2.00000
16 -26.8666 2.00000
17 -26.7419 2.00000
18 -26.6428 2.00000
19 -26.4713 2.00000
20 -26.3498 2.00000
21 -26.2650 2.00000
22 -26.1294 2.00000
23 -26.0818 2.00000
24 -25.8270 2.00000
25 -25.7901 2.00000
26 -25.7657 2.00000
27 -25.6922 2.00000
28 -25.6746 2.00000
29 -25.6694 2.00000
30 -25.5683 2.00000
31 -25.5293 2.00000
32 -25.4931 2.00000
33 -25.4817 2.00000
34 -25.4318 2.00000
35 -25.3469 2.00000
36 -25.2985 2.00000
37 -23.0122 2.00000
38 -22.6174 2.00000
39 -16.4266 2.00000
40 -16.0881 2.00000
41 -15.6757 2.00000
42 -15.3582 2.00000
43 -15.0135 2.00000
44 -14.7690 2.00000
45 -13.9847 2.00000
46 -13.7579 2.00000
47 -13.2576 2.00000
48 -13.2068 2.00000
49 -13.0323 2.00000
50 -12.5044 2.00000
51 -12.4196 2.00000
52 -11.9999 2.00000
53 -11.8217 2.00000
54 -11.6592 2.00000
55 -11.4791 2.00000
56 -11.3962 2.00000
57 -11.2795 2.00000
58 -11.1063 2.00000
59 -10.9572 2.00000
60 -10.8582 2.00000
61 -10.7312 2.00000
62 -10.6692 2.00000
63 -10.5309 2.00000
64 -10.3233 2.00000
65 -10.2510 2.00000
66 -10.2257 2.00000
67 -10.1607 2.00000
68 -10.0518 2.00000
69 -10.0033 2.00000
70 -9.9138 2.00000
71 -9.8115 2.00000
72 -9.7529 2.00000
73 -9.6572 2.00000
74 -9.6202 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1957.21929 466.60362 -6773.40243 46.57037 223.72601 29.31948
Hartree 10330.19357 8789.91604 2195.86672 -4.65654 96.19788 -5.17624
E(xc) -1782.92400 -1781.99146 -1782.64227 0.13128 0.54198 0.23766
Local -17493.89154-14455.38585 -600.10577 -16.88594 -276.40633 -11.58229
n-local -1560.79673 -1561.81664 -1555.80190 -0.10283 0.60074 -0.31370
augment 647.96804 651.24537 644.21525 -3.84060 -5.51894 -1.03370
Kinetic 7323.21703 7316.59838 7262.24685 -27.36194 -39.86648 -9.93323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.8671693 31.0509821 -3.7420466 -6.1461999 -0.7251420 1.5179653
in kB 58.2751452 67.3498750 -8.1165346 -13.3311660 -1.5728399 3.2924811
external PRESSURE = 39.1694952 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.229E+02 -.184E+02 0.160E+02 0.146E+02 0.187E+02 -.226E+02 0.871E+01 -.860E+00 0.631E+01 -.288E-02 -.758E-03 -.104E-02
-.460E+02 -.950E+02 -.674E+02 0.410E+02 0.879E+02 0.620E+02 0.450E+01 0.760E+01 0.540E+01 0.778E-03 -.196E-02 0.909E-03
-.801E+02 -.627E+02 -.146E+03 0.808E+02 0.625E+02 0.144E+03 -.423E-01 0.263E+00 0.165E+01 -.379E-03 -.233E-02 0.254E-02
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0.141E+03 -.153E+01 0.575E+03 -.172E+03 0.337E+02 -.610E+03 0.299E+02 -.317E+02 0.342E+02 -.264E-02 0.363E-02 -.903E-02
0.351E+03 0.364E+03 -.472E+03 -.396E+03 -.390E+03 0.485E+03 0.444E+02 0.265E+02 -.124E+02 -.257E-02 0.764E-02 0.377E-02
0.121E+02 0.106E+03 -.592E+03 0.189E+02 -.102E+03 0.639E+03 -.311E+02 -.370E+01 -.464E+02 0.577E-02 0.276E-02 0.612E-02
0.734E+02 0.494E+03 -.543E+03 -.676E+02 -.541E+03 0.573E+03 -.639E+01 0.465E+02 -.289E+02 0.781E-02 0.100E-01 -.453E-02
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0.243E+03 -.361E+03 -.547E+03 -.269E+03 0.386E+03 0.586E+03 0.262E+02 -.253E+02 -.394E+02 -.375E-02 -.734E-02 0.327E-02
0.263E+03 -.407E+02 -.169E+02 -.300E+03 0.293E+02 -.254E+02 0.382E+02 0.112E+02 0.432E+02 -.360E-02 0.595E-05 -.765E-02
0.153E+03 0.827E+02 0.682E+03 -.139E+03 -.960E+02 -.735E+03 -.138E+02 0.130E+02 0.529E+02 -.101E-02 -.536E-02 -.129E-03
0.431E+03 -.126E+02 0.333E+03 -.487E+03 -.122E+02 -.329E+03 0.553E+02 0.251E+02 -.390E+01 -.542E-02 -.344E-02 -.115E-01
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0.455E+03 -.199E+03 -.226E+03 -.483E+03 0.224E+03 0.270E+03 0.276E+02 -.251E+02 -.444E+02 -.305E-02 -.347E-03 -.154E-01
0.477E+03 -.104E+03 0.574E+03 -.511E+03 0.112E+03 -.623E+03 0.327E+02 -.736E+01 0.477E+02 -.446E-02 -.217E-02 0.337E-02
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0.481E+03 -.911E+02 0.391E+03 -.538E+03 0.814E+02 -.391E+03 0.563E+02 0.103E+02 -.235E+00 -.451E-02 0.350E-02 0.201E-02
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0.215E+03 0.220E+02 -.145E+03 -.239E+03 -.787E+01 0.196E+03 0.235E+02 -.127E+02 -.506E+02 0.395E-02 0.974E-03 -.103E-01
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-.551E+02 0.207E+03 0.190E+03 0.162E+02 -.219E+03 -.204E+03 0.403E+02 0.119E+02 0.144E+02 -.129E-02 0.189E-02 -.824E-02
0.810E+01 -.646E+01 -.283E+01 -.143E+02 0.459E+01 0.303E+00 0.591E+01 0.186E+01 0.309E+01 0.107E-02 -.164E-03 -.301E-03
0.276E+02 -.546E+02 0.634E+02 -.270E+02 0.613E+02 -.641E+02 -.372E+00 -.638E+01 0.228E+00 0.221E-03 0.253E-03 0.206E-03
-----------------------------------------------------------------------------------------------
0.413E+02 -.760E+02 0.149E+01 -.107E-12 -.142E-12 -.782E-12 -.414E+02 0.760E+02 -.129E+01 0.447E-01 0.827E-02 -.199E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.19553 4.72091 6.96864 0.452716 -0.575421 -0.311728
2.10824 5.68425 7.37451 -0.552013 0.487589 0.008768
2.45541 5.09419 0.70621 0.568266 0.068029 0.086346
2.26964 4.54087 4.64289 0.343795 -1.883288 2.013629
3.29508 3.92526 5.57627 -0.126735 0.915290 -0.419823
3.83128 1.58910 6.04486 0.592211 -0.541250 0.233374
0.48376 3.10803 6.82236 -1.090223 0.079035 -1.023677
0.80631 3.87572 5.04042 2.877240 4.312807 3.613042
7.36466 3.86839 8.41618 -0.385226 -0.140953 0.329568
8.03197 2.85130 7.30384 0.112080 -0.057546 1.477722
7.92618 6.30957 7.56076 -0.705117 1.729606 -0.634207
6.86249 5.32710 8.02018 -0.831662 -0.070747 0.524545
7.26087 6.27138 4.78181 0.598786 0.770966 1.615974
8.21552 5.94854 6.02502 -5.813241 -1.866306 1.255749
8.81971 8.25953 4.71795 -0.455607 -0.387896 -0.667096
7.27697 7.74988 4.79004 0.428621 -0.279834 -0.208797
8.12812 1.26121 3.33453 1.233253 0.481884 0.266123
8.88652 0.66552 4.56532 -0.232722 -0.185582 -1.982208
3.32754 3.68529 7.83579 0.302642 0.072044 0.372667
4.15535 5.61789 7.08729 1.057071 0.816251 -0.282813
2.34315 6.96900 6.91651 0.430026 -0.189445 0.185056
1.87433 3.87704 0.83899 0.314405 -0.156532 0.408369
2.12965 5.78470 1.79800 0.146487 0.765367 0.734866
3.80327 4.93524 0.61727 0.166462 0.100260 1.401267
2.41729 4.06957 3.42235 0.632826 -0.464064 -1.505391
2.50077 5.86684 4.67574 -0.612453 0.326959 -0.535183
4.53464 4.12546 5.03867 -0.255998 -0.294755 0.183283
4.99102 1.69533 5.33849 -0.374587 -0.422461 0.310189
3.27927 0.38114 5.81272 0.114172 0.472303 -0.305135
4.12341 1.59210 7.37623 0.195520 -0.062275 -0.656992
1.19292 1.99720 6.91294 -0.150118 -1.259620 -0.358611
0.89823 3.79762 7.85575 0.463321 1.143874 1.101112
0.67956 2.83301 4.43441 0.272117 -6.016468 -3.257098
0.05271 4.67488 4.29451 -1.156746 0.458724 -1.357386
6.19800 3.18923 8.72304 0.311953 0.291562 0.209152
8.11470 3.95258 0.49618 -0.114310 -0.460045 0.447967
8.18812 1.71635 8.03689 -0.588548 -0.605813 0.605462
7.11939 2.66919 6.36389 -1.457002 -0.253976 -0.187116
7.75611 7.67337 7.71569 -0.506802 -1.287996 0.668442
-0.12069 6.00159 8.39910 0.332822 0.550674 -0.094646
6.20340 5.97016 0.01654 0.201866 -0.871590 -0.268299
6.03326 5.05533 7.00317 0.856507 -0.222092 0.896050
7.65319 5.95581 3.52535 0.181195 -0.346322 -0.432552
6.05220 5.75234 4.89769 -0.651938 0.288683 -0.055744
8.01191 4.59344 6.16321 0.105188 0.551876 -0.502909
0.34243 6.19476 5.70958 4.529825 1.009744 -1.070456
0.51803 8.24700 5.90064 -0.560362 -0.888770 0.094018
0.45639 7.62903 3.71463 -0.136481 -0.097979 0.394181
6.63686 8.30514 5.83481 -0.607337 0.145867 -0.180680
6.55207 7.92250 3.68346 -0.836130 1.305351 -1.412969
8.72711 0.64104 2.26847 -0.359862 0.260401 -0.527630
6.81385 1.00531 3.37950 -0.636826 0.595881 -0.169878
1.20358 0.82436 4.54147 0.246040 0.170226 -1.042167
8.34792 1.03075 5.72521 -0.339124 1.364430 0.164064
2.01517 5.86538 8.74797 0.225732 0.194962 -0.225460
2.94576 2.57516 5.61881 1.343811 -0.134622 0.059384
1.20816 5.39880 6.91759 -0.333417 -0.011873 0.561392
8.20517 2.33971 3.28872 0.233631 0.304877 -0.545110
-----------------------------------------------------------------------------------
total drift: -0.003141 0.002455 -0.000479
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -305.8822249047 eV
energy without entropy= -305.9087186992 energy(sigma->0) = -305.89105617
d Force = 0.1663552E+01[-0.111E+01, 0.444E+01] d Energy = 0.1760808E+01-0.973E-01
d Force = 0.3640978E+03[ 0.339E+03, 0.389E+03] d Ewald = 0.3642748E+03-0.177E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.760808 1 .order -1.663552 -4.435105 1.108002
(g-gl).g = 0.636E+01 g.g = 0.701E+01 gl.gl = 0.177E+02
g(Force) = 0.701E+01 g(Stress)= 0.000E+00 ortho = 0.262E+00
gamma = 0.35994
trial = 0.62394
opt step = 0.50908 (harmonic = 0.49922) maximal distance =0.06337606
next E = -305.983597 (d E = -1.86218)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.2160015E-01 (-0.3883642E+01)
number of electron 337.9999993 magnetization
augmentation part 48.6502629 magnetization
free energy = -0.305903824556E+03 energy without entropy= -0.305930195401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.8152003E-01 (-0.9891815E-01)
number of electron 337.9999993 magnetization
augmentation part 48.6422565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8908
0.8908
free energy = -0.305985344587E+03 energy without entropy= -0.306012302154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.1916943E-02 (-0.1811787E-02)
number of electron 337.9999993 magnetization
augmentation part 48.6383088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4846
1.0486 1.9206
free energy = -0.305983427644E+03 energy without entropy= -0.306010516558E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.5686778E-04 (-0.1125293E-02)
number of electron 337.9999993 magnetization
augmentation part 48.6397672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3152
2.3105 0.8781 0.7569
free energy = -0.305983484511E+03 energy without entropy= -0.306010745013E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.4658047E-04 (-0.2406452E-03)
number of electron 337.9999993 magnetization
augmentation part 48.6385201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3198
2.4676 0.9697 0.9697 0.8723
free energy = -0.305983531092E+03 energy without entropy= -0.306010838145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1187435E-03 (-0.9603954E-04)
number of electron 337.9999993 magnetization
augmentation part 48.6387131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
2.4669 0.9487 0.9487 1.0331 1.0331
free energy = -0.305983412348E+03 energy without entropy= -0.306010728349E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.8724215E-05 (-0.1435639E-04)
number of electron 337.9999993 magnetization
augmentation part 48.6388007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3050
2.4498 1.0520 1.0520 1.2189 1.2189 0.8387
free energy = -0.305983403624E+03 energy without entropy= -0.306010731640E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 2577
total energy-change (2. order) : 0.7062856E-05 (-0.2259946E-05)
number of electron 337.9999993 magnetization
augmentation part 48.6388007 magnetization
free energy = -0.305983396561E+03 energy without entropy= -0.306010740202E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4710 2 -57.3969 3 -60.4822 4 -58.6392 5 -58.3100
6 -60.7849 7 -58.9271 8 -59.0398 9 -58.6610 10 -58.7699
11 -59.0005 12 -58.7142 13 -58.7560 14 -59.4209 15 -58.5893
16 -58.7144 17 -57.8530 18 -58.3064 19 -81.5434 20 -81.5354
21 -80.6509 22 -81.3124 23 -81.2937 24 -81.1501 25 -81.8619
26 -81.9415 27 -81.5584 28 -81.4854 29 -81.5525 30 -81.4379
31 -81.8856 32 -82.3631 33 -82.8680 34 -81.9531 35 -81.3948
36 -81.6565 37 -81.4129 38 -81.7412 39 -81.6833 40 -82.2065
41 -81.5077 42 -81.7487 43 -81.6568 44 -81.8293 45 -82.4575
46 -83.5197 47 -81.3039 48 -81.6569 49 -81.8417 50 -81.5234
51 -81.1175 52 -81.2763 53 -81.2129 54 -81.7996 55 -77.3913
56 -77.8586 57 -38.9707 58 -38.2439
E-fermi : -2.1058 XC(G=0): -7.7624 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.0530 2.00000
2 -29.4449 2.00000
3 -28.6002 2.00000
4 -28.2346 2.00000
5 -28.2143 2.00000
6 -28.1689 2.00000
7 -28.0919 2.00000
8 -27.9831 2.00000
9 -27.7934 2.00000
10 -27.7735 2.00000
11 -27.6339 2.00000
12 -27.3143 2.00000
13 -27.2608 2.00000
14 -27.1888 2.00000
15 -26.8845 2.00000
16 -26.8002 2.00000
17 -26.7321 2.00000
18 -26.5448 2.00000
19 -26.4234 2.00000
20 -26.2773 2.00000
21 -26.1829 2.00000
22 -26.1011 2.00000
23 -26.0807 2.00000
24 -25.8929 2.00000
25 -25.7915 2.00000
26 -25.7652 2.00000
27 -25.7255 2.00000
28 -25.6967 2.00000
29 -25.6389 2.00000
30 -25.5828 2.00000
31 -25.5651 2.00000
32 -25.5151 2.00000
33 -25.4960 2.00000
34 -25.4750 2.00000
35 -25.4101 2.00000
36 -25.2614 2.00000
37 -23.0084 2.00000
38 -22.7161 2.00000
39 -16.5017 2.00000
40 -16.1828 2.00000
41 -15.6719 2.00000
42 -15.3916 2.00000
43 -15.0704 2.00000
44 -14.8111 2.00000
45 -13.9729 2.00000
46 -13.7518 2.00000
47 -13.2422 2.00000
48 -13.1964 2.00000
49 -13.0584 2.00000
50 -12.5235 2.00000
51 -12.3439 2.00000
52 -11.9507 2.00000
53 -11.8656 2.00000
54 -11.6108 2.00000
55 -11.4404 2.00000
56 -11.3727 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.216 13.586 -0.001 0.006 0.008 0.001 -0.019 -0.025
13.586 18.067 -0.001 0.008 0.011 0.002 -0.026 -0.033
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0.006 0.008 0.006 -4.366 -0.002 -0.013 8.553 0.005
0.008 0.011 -0.007 -0.002 -4.367 0.014 0.005 8.555
0.001 0.002 8.571 -0.013 0.014 -18.929 0.026 -0.029
-0.019 -0.026 -0.013 8.553 0.005 0.026 -18.896 -0.010
-0.025 -0.033 0.014 0.005 8.555 -0.029 -0.010 -18.898
total augmentation occupancy for first ion, spin component: 1
7.935 -3.790 0.151 0.302 0.276 0.025 0.068 0.074
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0.151 -0.073 1.523 0.113 -0.089 0.160 -0.004 0.010
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0.074 -0.052 0.010 -0.001 0.132 0.003 0.000 0.015
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1993.05602 496.09571 -6775.42948 46.12270 212.02879 52.96495
Hartree 10369.53240 8823.42511 2189.73057 -5.19233 95.12243 6.39661
E(xc) -1782.74642 -1781.77797 -1782.41096 0.13925 0.50160 0.27430
Local -17570.42762-14520.70198 -590.78229 -15.58203 -266.29183 -44.11479
n-local -1560.14905 -1561.38216 -1555.23830 -0.03856 0.75759 -0.04981
augment 647.85296 651.28097 643.94046 -3.96491 -5.29217 -1.36410
Kinetic 7322.45391 7316.90892 7259.97201 -28.67623 -38.32494 -12.75843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.4536906 29.7301093 -4.3365046 -7.1921093 -1.4985370 1.3487308
in kB 55.2092966 64.4848894 -9.4059196 -15.5997533 -3.2503410 2.9254098
external PRESSURE = 36.7627555 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.263E+02 -.194E+02 0.155E+02 0.182E+02 0.199E+02 -.220E+02 0.879E+01 -.893E+00 0.636E+01 0.249E-02 0.421E-03 0.433E-02
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0.150E+02 0.107E+03 -.596E+03 0.161E+02 -.104E+03 0.643E+03 -.312E+02 -.403E+01 -.462E+02 -.536E-02 0.555E-02 -.131E-01
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0.165E+03 -.465E+03 -.463E+03 -.171E+03 0.519E+03 0.470E+03 0.516E+01 -.553E+02 -.609E+01 -.273E-02 -.346E-02 0.708E-02
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0.245E+03 -.364E+03 -.551E+03 -.271E+03 0.390E+03 0.591E+03 0.260E+02 -.261E+02 -.396E+02 -.300E-02 0.478E-02 -.800E-02
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0.481E+03 -.901E+02 0.393E+03 -.537E+03 0.807E+02 -.393E+03 0.556E+02 0.100E+02 0.149E+00 -.381E-02 -.318E-02 -.152E-02
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0.216E+03 0.248E+02 -.147E+03 -.239E+03 -.110E+02 0.197E+03 0.229E+02 -.125E+02 -.503E+02 -.600E-03 -.364E-02 0.184E-01
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0.283E+02 -.550E+02 0.639E+02 -.278E+02 0.618E+02 -.647E+02 -.308E+00 -.644E+01 0.252E+00 -.189E-03 0.403E-03 -.398E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.704E+02 0.264E+00 0.113E-11 0.178E-12 0.398E-12 -.397E+02 0.704E+02 -.509E+00 0.252E-01 0.192E-01 0.251E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.18875 4.71517 6.96817 0.681793 -0.413442 -0.150962
2.09754 5.68622 7.37178 -0.141071 0.413319 -0.002876
2.44937 5.08919 0.69191 0.565934 0.176879 0.478371
2.27510 4.54078 4.65350 -0.034296 -1.661839 1.412363
3.29301 3.92376 5.58205 -0.132782 0.828009 -0.560272
3.82791 1.59028 6.04737 0.549052 -0.479442 0.157590
0.48764 3.11568 6.81789 -0.826693 0.179569 -0.649783
0.81079 3.88729 5.05307 2.341662 2.838754 2.382023
7.36270 3.86875 8.41032 -0.286711 -0.131563 0.398875
8.03601 2.85638 7.30041 0.133619 -0.112045 1.426482
7.92678 6.30987 7.56202 -0.512733 1.272277 -0.679049
6.85631 5.32095 8.01789 -0.300772 0.244592 0.551058
7.27284 6.26299 4.78624 0.213284 0.870918 1.464158
8.21103 5.94802 6.02112 -4.551782 -2.091211 1.284443
8.82277 8.25780 4.71940 -0.388957 -0.258181 -0.573693
7.29043 7.74554 4.80058 -0.026914 -0.131483 -0.424041
8.13409 1.25540 3.34218 0.823125 0.510606 0.046012
8.88683 0.66433 4.56391 -0.195374 -0.121321 -1.508281
3.32350 3.67881 7.83677 0.298096 0.192550 0.318628
4.15030 5.61922 7.08943 0.903616 0.605385 -0.291578
2.34018 6.96655 6.92054 0.386534 -0.094421 0.056678
1.86516 3.87614 0.83340 0.376015 -0.175355 0.342505
2.13371 5.77079 1.79615 0.091404 0.852053 0.562095
3.79688 4.93989 0.60657 0.228056 0.012265 1.326593
2.41276 4.08067 3.41985 0.633184 -0.480287 -1.102562
2.50277 5.87417 4.67404 -0.570911 0.068341 -0.410790
4.52751 4.12158 5.03819 -0.107707 -0.241506 0.209160
4.98152 1.70206 5.33866 -0.210332 -0.422364 0.265387
3.28369 0.38307 5.81663 -0.000992 0.308161 -0.353868
4.11870 1.59459 7.37474 0.248657 -0.047883 -0.502067
1.19646 2.00168 6.91568 -0.251836 -1.107876 -0.363464
0.91094 3.80694 7.86346 0.136950 0.753235 0.616279
0.66639 2.82467 4.42978 0.440433 -3.893007 -2.278728
0.04089 4.68548 4.29763 -0.592487 -0.091213 -0.996669
6.19949 3.19245 8.71955 0.220947 0.172618 0.238519
8.11670 3.96021 0.48816 -0.143514 -0.503423 0.473780
8.19811 1.71975 8.03030 -0.663931 -0.572243 0.605244
7.12680 2.67535 6.35168 -1.421658 -0.337711 -0.057449
7.76497 7.66030 7.70361 -0.579212 -0.901769 0.824444
-0.11358 5.99681 8.40409 -0.022847 0.624106 -0.309884
6.20794 5.97517 0.00727 0.039241 -0.856111 -0.063900
6.03447 5.06035 7.00416 0.516213 -0.283474 0.621831
7.65064 5.95087 3.52648 0.242923 -0.268086 -0.511830
6.05564 5.74857 4.89372 -0.521600 0.336647 0.053694
8.00988 4.58558 6.17605 0.240735 1.044848 -0.710498
0.35684 6.19700 5.70805 3.304522 0.712121 -0.767727
0.51966 8.24210 5.90330 -0.512425 -0.746726 0.006412
0.45375 7.63393 3.71202 -0.066035 -0.186014 0.351907
6.63590 8.30851 5.83868 -0.441292 0.008443 -0.279908
6.55276 7.91424 3.69224 -0.643557 1.267470 -1.223877
8.72938 0.63971 2.27243 -0.323157 0.235403 -0.524915
6.81195 1.00128 3.37998 -0.437935 0.568809 -0.134768
1.20016 0.84378 4.55104 0.259154 -0.222980 -1.063850
8.34959 1.02611 5.73254 -0.329731 1.268926 -0.040331
2.01369 5.87114 8.73951 0.228130 0.100964 0.010390
2.93913 2.57316 5.61874 1.358213 -0.043186 0.069175
1.20734 5.38852 6.91124 -0.497524 0.032288 0.505078
8.20096 2.33183 3.29289 0.275276 0.376609 -0.521555
-----------------------------------------------------------------------------------
total drift: 0.000328 0.003336 0.005713
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -305.9833965612 eV
energy without entropy= -306.0107402019 energy(sigma->0) = -305.99251111
d Force = 0.1021341E+00[ 0.311E-03, 0.204E+00] d Energy = 0.1011717E+00 0.962E-03
d Force =-0.6330075E+02[-0.642E+02,-0.624E+02] d Ewald =-0.6330187E+02 0.112E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6413644E+00 (-0.8075426E+02)
number of electron 338.0000012 magnetization
augmentation part 48.5624042 magnetization
free energy = -0.305342039194E+03 energy without entropy= -0.305356023363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) :-0.2155880E+01 (-0.2563212E+01)
number of electron 338.0000012 magnetization
augmentation part 48.6939576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
0.7634
free energy = -0.307497919463E+03 energy without entropy= -0.307510040652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.5806407E-01 (-0.4456543E-01)
number of electron 338.0000012 magnetization
augmentation part 48.5773132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
1.0287 1.6098
free energy = -0.307439855393E+03 energy without entropy= -0.307451995385E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.3711274E-02 (-0.3069494E-01)
number of electron 338.0000012 magnetization
augmentation part 48.5135113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.2051 0.7949 0.7949
free energy = -0.307436144119E+03 energy without entropy= -0.307448519562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2229922E-02 (-0.5269494E-02)
number of electron 338.0000012 magnetization
augmentation part 48.5194236 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3261
2.4542 0.9803 0.9803 0.8896
free energy = -0.307438374041E+03 energy without entropy= -0.307450803061E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3566176E-02 (-0.2806567E-02)
number of electron 338.0000012 magnetization
augmentation part 48.5257662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
2.4480 1.0521 1.0521 0.9806 0.9806
free energy = -0.307434807865E+03 energy without entropy= -0.307447266688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.3248866E-04 (-0.4256344E-03)
number of electron 338.0000012 magnetization
augmentation part 48.5342540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
2.4524 1.0647 1.0647 1.2102 1.0906 0.8696
free energy = -0.307434775376E+03 energy without entropy= -0.307447308030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 8) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.8533443E-04 (-0.4891388E-04)
number of electron 338.0000012 magnetization
augmentation part 48.5335548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
2.5145 1.6872 1.0081 1.0081 1.1352 0.9889 0.9889
free energy = -0.307434690042E+03 energy without entropy= -0.307447299506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 9) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3733947E-04 (-0.8599155E-05)
number of electron 338.0000012 magnetization
augmentation part 48.5327690 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
2.6173 2.1402 1.0644 1.0644 1.0652 0.9568 0.9723 0.9723
free energy = -0.307434652702E+03 energy without entropy= -0.307447339483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 10) ---------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) : 0.1228855E-05 (-0.6332361E-05)
number of electron 338.0000012 magnetization
augmentation part 48.5327690 magnetization
free energy = -0.307434651473E+03 energy without entropy= -0.307447398063E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -81.0302 52 -81.2176 53 -80.9758 54 -81.6606 55 -77.2063
56 -77.6633 57 -38.6090 58 -38.1276
E-fermi : -2.0605 XC(G=0): -7.7819 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1747.40029 224.75941 -6752.57736 14.90730 199.54108 22.35366
Hartree 10129.75199 8555.76381 2216.88378 -10.48825 85.26126 -6.19825
E(xc) -1780.95837 -1779.93699 -1780.71375 0.02109 0.52381 0.20699
Local -17090.11711-13980.55859 -646.06066 13.53547 -244.16154 -4.72145
n-local -1556.90706 -1559.68666 -1552.27614 0.08209 1.74486 -0.49588
augment 647.61535 650.73039 643.71085 -3.17331 -5.89783 -0.84004
Kinetic 7313.66094 7304.72241 7250.47631 -19.95226 -41.18568 -7.25127
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.3275337 21.6752748 -14.6754677 -5.0678681 -4.1740325 3.0537574
in kB 35.4145757 47.0138768 -31.8312289 -10.9922540 -9.0535162 6.6236288
external PRESSURE = 16.8657412 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.473E+03 -.967E+02 0.384E+03 -.528E+03 0.872E+02 -.384E+03 0.551E+02 0.104E+02 -.816E+00 -.418E-02 -.264E-03 -.347E-02
-.473E+03 0.874E+02 0.380E+03 0.526E+03 -.833E+02 -.381E+03 -.534E+02 -.392E+01 0.977E-02 -.678E-02 0.639E-02 0.188E-01
0.204E+03 0.240E+02 -.132E+03 -.227E+03 -.963E+01 0.178E+03 0.226E+02 -.137E+02 -.477E+02 -.841E-02 -.780E-03 0.221E-01
-.391E+02 -.401E+03 -.262E+03 0.169E+02 0.438E+03 0.269E+03 0.227E+02 -.362E+02 -.757E+01 -.158E-02 -.945E-03 -.837E-02
-.446E+02 0.199E+03 0.176E+03 0.667E+01 -.211E+03 -.191E+03 0.385E+02 0.113E+02 0.141E+02 -.157E-02 0.115E-01 0.123E-01
0.893E+01 -.676E+01 -.638E+01 -.146E+02 0.522E+01 0.415E+01 0.586E+01 0.154E+01 0.282E+01 -.974E-03 -.254E-04 0.170E-02
0.270E+02 -.545E+02 0.619E+02 -.263E+02 0.610E+02 -.626E+02 -.484E+00 -.635E+01 0.232E+00 -.139E-02 0.264E-02 -.774E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.856E+02 0.173E+02 -.444E-12 0.547E-12 -.176E-11 -.313E+02 0.855E+02 -.176E+02 -.105E+00 0.882E-01 0.323E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22714 4.72537 6.96634 -0.273039 -0.035764 -0.490762
2.13072 5.68885 7.38098 -0.832591 0.384571 0.126555
2.48262 5.11017 0.75125 0.023130 -0.140018 -0.488287
2.25577 4.50365 4.64928 1.099303 -0.623959 0.482684
3.29705 3.94750 5.54981 0.902709 -0.394890 1.018299
3.85175 1.57547 6.04242 0.423980 -0.122458 0.086715
0.45582 3.09374 6.81843 -0.106674 -0.572903 -0.662371
0.84832 3.91194 5.06378 0.805028 -1.387693 -0.455591
7.36290 3.86457 8.43922 -0.171226 -0.048812 0.314476
8.02529 2.83660 7.34420 -1.200161 -0.390791 0.129009
7.91321 6.33753 7.54246 -1.331125 1.384940 0.729229
6.87052 5.34737 8.03811 -1.312352 -0.914215 0.584404
7.23698 6.31113 4.80417 0.444866 -0.747678 -0.020972
8.12373 5.90269 6.06328 0.983127 3.161489 -1.792647
8.80363 8.25785 4.70154 -0.364527 -0.444519 -0.342215
7.24411 7.75731 4.75524 0.981502 0.554813 -0.219079
8.13237 1.28664 3.31724 0.911439 0.132062 0.141165
8.88138 0.66566 4.53473 0.038658 0.083956 -1.208103
3.34393 3.70518 7.84061 0.425491 -0.120623 0.328332
4.18782 5.62834 7.07559 0.653403 0.792385 -0.275846
2.35898 6.97274 6.90813 0.470766 -0.327692 0.479236
1.90479 3.87526 0.86010 0.278149 0.274380 0.581979
2.12200 5.83723 1.81511 0.372197 0.212923 0.602469
3.82373 4.92437 0.67279 0.082931 0.377188 1.358685
2.44240 4.03214 3.40349 0.276976 -0.026757 -0.389165
2.48310 5.85079 4.67057 -0.659776 -0.235752 -0.616514
4.54928 4.12934 5.04454 -0.412121 -0.064442 -0.157104
5.00904 1.66969 5.34407 -0.152284 -0.499340 0.120084
3.26863 0.38344 5.79539 0.261629 0.500135 -0.144803
4.14030 1.58507 7.36848 0.172825 -0.197878 -0.404817
1.17875 1.96150 6.89821 -0.595032 -0.081240 -0.359050
0.87085 3.79225 7.85113 0.726991 0.943610 0.930807
0.72106 2.76531 4.39419 0.943154 -0.053321 0.211485
0.06768 4.64741 4.26457 -0.657039 0.125773 -0.702783
6.19943 3.18542 8.73677 0.192473 0.435016 0.202788
8.10669 3.92296 0.52607 -0.059735 -0.259991 0.343042
8.14923 1.69532 8.06631 -0.249003 -0.277467 0.420816
7.06960 2.64681 6.39186 -0.400845 0.431349 0.696207
7.72181 7.68438 7.76323 -0.512490 -1.197300 -0.051137
-0.13825 6.02712 8.38014 1.061141 0.299933 0.036422
6.19339 5.93889 0.03731 0.297209 -0.580682 -0.315456
6.04199 5.03692 7.01479 1.212323 -0.220831 0.960274
7.66478 5.96159 3.51109 -0.406367 -0.045384 0.981210
6.03220 5.76894 4.90843 -0.476951 0.467247 -0.341319
8.02221 4.63582 6.11642 -0.766961 -3.041134 0.344622
0.38232 6.20544 5.69598 -1.211577 -0.542602 0.421156
0.50258 8.24191 5.89440 -1.007414 -0.327997 0.025051
0.46123 7.61310 3.72880 -0.272464 0.018093 0.133622
6.62921 8.29726 5.81923 -0.796349 0.390929 -0.053058
6.53593 7.97086 3.63485 -0.519069 0.433930 -0.616900
8.71437 0.64953 2.24717 -0.396674 0.329905 -0.499402
6.80855 1.02779 3.37529 -0.254719 0.977624 -0.217409
1.21762 0.77278 4.49455 -0.201457 0.129138 -0.900889
8.33647 1.07045 5.70674 0.219295 0.692298 -0.727201
2.02385 5.85386 8.76848 0.444616 0.293243 -0.447340
2.99223 2.57896 5.62051 0.536007 -0.039839 0.020983
1.19892 5.42417 6.94420 0.173201 -0.005953 0.582694
8.22146 2.36707 3.26698 0.185505 0.142994 -0.494280
-----------------------------------------------------------------------------------
total drift: -0.016557 0.008312 0.028884
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -307.4346514734 eV
energy without entropy= -307.4473980632 energy(sigma->0) = -307.43890034
d Force = 0.1500910E+01[ 0.509E-02, 0.300E+01] d Energy = 0.1451255E+01 0.497E-01
d Force = 0.4944449E+03[ 0.479E+03, 0.509E+03] d Ewald = 0.4941402E+03 0.305E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.451255 1 .order -1.500910 -2.996726 -0.005095
(g-gl).g = 0.586E+01 g.g = 0.642E+01 gl.gl = 0.701E+01
g(Force) = 0.642E+01 g(Stress)= 0.000E+00 ortho =-0.270E-02
gamma = 0.83551
trial = 0.46692
opt step = 0.46780 (harmonic = 0.46771) maximal distance =0.06657242
next E = -307.434656 (d E = -1.45126)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) :-0.1435755E-04 (-0.2837495E-03)
number of electron 338.0000012 magnetization
augmentation part 48.5330527 magnetization
free energy = -0.307434667060E+03 energy without entropy= -0.307447464547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.1070407E-04 (-0.7701087E-05)
number of electron 338.0000012 magnetization
augmentation part 48.5328844 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6449
0.6449
free energy = -0.307434677764E+03 energy without entropy= -0.307447483943E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) :-0.1525837E-05 (-0.2048747E-06)
number of electron 338.0000012 magnetization
augmentation part 48.5328844 magnetization
free energy = -0.307434679290E+03 energy without entropy= -0.307447487821E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4403 2 -57.2611 3 -60.4810 4 -58.7853 5 -58.3303
6 -60.7198 7 -59.2368 8 -59.0356 9 -58.8469 10 -58.9279
11 -59.2277 12 -58.8722 13 -58.8437 14 -59.6140 15 -58.4668
16 -58.7912 17 -57.7892 18 -58.1921 19 -81.5943 20 -81.5287
21 -80.5353 22 -81.1668 23 -81.4045 24 -81.2686 25 -81.7611
26 -81.8454 27 -81.5696 28 -81.4368 29 -81.4635 30 -81.3957
31 -81.8756 32 -82.6412 33 -81.9778 34 -82.0536 35 -81.5031
36 -81.7735 37 -81.6618 38 -81.5311 39 -81.7506 40 -82.3789
41 -81.7320 42 -81.7664 43 -81.3848 44 -82.0274 45 -83.6306
46 -82.2848 47 -81.0661 48 -81.4844 49 -81.9625 50 -81.6272
51 -81.0271 52 -81.2148 53 -80.9724 54 -81.6589 55 -77.2076
56 -77.6623 57 -38.6102 58 -38.1242
E-fermi : -2.0620 XC(G=0): -7.7847 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -30.0156 2.00000
2 -28.6649 2.00000
3 -28.5174 2.00000
4 -28.2013 2.00000
5 -28.1224 2.00000
6 -28.1036 2.00000
7 -28.0305 2.00000
8 -27.8025 2.00000
9 -27.7219 2.00000
10 -27.6082 2.00000
11 -27.4565 2.00000
12 -27.2757 2.00000
13 -27.2304 2.00000
14 -27.1876 2.00000
15 -26.9181 2.00000
16 -26.6971 2.00000
17 -26.5007 2.00000
18 -26.4712 2.00000
19 -26.2891 2.00000
20 -26.1824 2.00000
21 -26.1635 2.00000
22 -26.0989 2.00000
23 -25.9319 2.00000
24 -25.9240 2.00000
25 -25.8853 2.00000
26 -25.7570 2.00000
27 -25.6707 2.00000
28 -25.6617 2.00000
29 -25.5969 2.00000
30 -25.5375 2.00000
31 -25.4673 2.00000
32 -25.3939 2.00000
33 -25.3460 2.00000
34 -25.3085 2.00000
35 -25.2155 2.00000
36 -25.1148 2.00000
37 -22.8067 2.00000
38 -22.4314 2.00000
39 -16.6690 2.00000
40 -16.3305 2.00000
41 -15.8910 2.00000
42 -15.4161 2.00000
43 -15.0849 2.00000
44 -14.8161 2.00000
45 -14.0078 2.00000
46 -13.8508 2.00000
47 -13.3264 2.00000
48 -13.1415 2.00000
49 -13.0526 2.00000
50 -12.5644 2.00000
51 -12.2923 2.00000
52 -11.9233 2.00000
53 -11.7038 2.00000
54 -11.5163 2.00000
55 -11.4397 2.00000
56 -11.3305 2.00000
57 -11.2840 2.00000
58 -11.1187 2.00000
59 -10.8569 2.00000
60 -10.8050 2.00000
61 -10.6022 2.00000
62 -10.5704 2.00000
63 -10.3604 2.00000
64 -10.2888 2.00000
65 -10.1510 2.00000
66 -10.0880 2.00000
67 -10.0447 2.00000
68 -10.0001 2.00000
69 -9.9643 2.00000
70 -9.8170 2.00000
71 -9.6933 2.00000
72 -9.6668 2.00000
73 -9.6004 2.00000
74 -9.5829 2.00000
75 -9.5281 2.00000
76 -9.4640 2.00000
77 -9.4073 2.00000
78 -9.2897 2.00000
79 -9.2736 2.00000
80 -9.1349 2.00000
81 -9.0869 2.00000
82 -9.0590 2.00000
83 -9.0225 2.00000
84 -8.8805 2.00000
85 -8.8061 2.00000
86 -8.7415 2.00000
87 -8.6635 2.00000
88 -8.4639 2.00000
89 -8.4596 2.00000
90 -8.4206 2.00000
91 -8.2766 2.00000
92 -8.1608 2.00000
93 -7.9780 2.00000
94 -7.7851 2.00000
95 -7.4303 2.00000
96 -7.4224 2.00000
97 -7.1754 2.00000
98 -6.9557 2.00000
99 -6.8991 2.00000
100 -6.8679 2.00000
101 -6.6903 2.00000
102 -6.6039 2.00000
103 -6.5010 2.00000
104 -6.4753 2.00000
105 -6.4033 2.00000
106 -6.2878 2.00000
107 -6.2558 2.00000
108 -6.1650 2.00000
109 -6.1482 2.00000
110 -6.1086 2.00000
111 -6.0431 2.00000
112 -6.0045 2.00000
113 -5.9655 2.00000
114 -5.9318 2.00000
115 -5.8896 2.00000
116 -5.8712 2.00000
117 -5.8402 2.00000
118 -5.7645 2.00000
119 -5.6874 2.00000
120 -5.6203 2.00000
121 -5.6171 2.00000
122 -5.5476 2.00000
123 -5.5421 2.00000
124 -5.5058 2.00000
125 -5.4943 2.00000
126 -5.4264 2.00000
127 -5.3518 2.00000
128 -5.2757 2.00000
129 -5.2365 2.00000
130 -5.2200 2.00000
131 -5.1586 2.00000
132 -5.1492 2.00000
133 -5.0919 2.00000
134 -5.0454 2.00000
135 -5.0200 2.00000
136 -4.9537 2.00000
137 -4.9331 2.00000
138 -4.8311 2.00000
139 -4.8101 2.00000
140 -4.7857 2.00000
141 -4.7105 2.00000
142 -4.6917 2.00000
143 -4.6743 2.00000
144 -4.6248 2.00000
145 -4.6082 2.00000
146 -4.5355 2.00000
147 -4.4957 2.00000
148 -4.4511 2.00000
149 -4.4039 2.00000
150 -4.3632 2.00000
151 -4.3168 2.00000
152 -4.2443 2.00000
153 -4.1659 2.00000
154 -4.1312 2.00000
155 -4.0501 2.00000
156 -4.0292 2.00000
157 -4.0006 2.00000
158 -3.8692 2.00000
159 -3.7346 2.00000
160 -3.5952 2.00000
161 -3.5693 2.00000
162 -3.4337 2.00000
163 -3.3111 2.00000
164 -3.1356 2.00000
165 -2.9890 2.00000
166 -2.8260 2.00000
167 -2.6386 2.00035
168 -2.5771 2.00164
169 -2.2208 1.97710
170 2.1874 -0.00000
171 2.8930 -0.00000
172 4.1283 0.00000
173 4.2386 0.00000
174 4.3498 0.00000
175 4.6143 0.00000
176 4.7502 0.00000
177 5.0403 0.00000
178 5.2431 0.00000
179 5.3587 0.00000
180 5.4904 0.00000
181 5.5759 0.00000
182 5.8952 0.00000
183 6.0403 0.00000
184 6.1656 0.00000
185 6.3628 0.00000
186 6.3908 0.00000
187 6.5951 0.00000
188 6.7636 0.00000
189 6.8653 0.00000
190 7.0194 0.00000
191 7.1103 0.00000
192 7.2233 0.00000
193 7.3660 0.00000
194 7.4620 0.00000
195 7.5787 0.00000
196 7.7168 0.00000
197 7.8130 0.00000
198 7.8866 0.00000
199 7.9177 0.00000
200 8.0409 0.00000
201 8.1029 0.00000
202 8.1804 0.00000
203 8.2626 0.00000
204 8.3588 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -30.0156 2.00000
2 -28.6656 2.00000
3 -28.5208 2.00000
4 -28.1845 2.00000
5 -28.1454 2.00000
6 -28.0951 2.00000
7 -28.0481 2.00000
8 -27.8028 2.00000
9 -27.7230 2.00000
10 -27.5830 2.00000
11 -27.4515 2.00000
12 -27.2897 2.00000
13 -27.2398 2.00000
14 -27.1800 2.00000
15 -26.9157 2.00000
16 -26.6975 2.00000
17 -26.5044 2.00000
18 -26.4759 2.00000
19 -26.2901 2.00000
20 -26.1869 2.00000
21 -26.1486 2.00000
22 -26.0966 2.00000
23 -25.9833 2.00000
24 -25.9017 2.00000
25 -25.8759 2.00000
26 -25.7566 2.00000
27 -25.6731 2.00000
28 -25.6640 2.00000
29 -25.6046 2.00000
30 -25.5326 2.00000
31 -25.4643 2.00000
32 -25.3945 2.00000
33 -25.3482 2.00000
34 -25.3080 2.00000
35 -25.2158 2.00000
36 -25.1153 2.00000
37 -22.8073 2.00000
38 -22.4321 2.00000
39 -16.6817 2.00000
40 -16.3099 2.00000
41 -15.8941 2.00000
42 -15.4296 2.00000
43 -15.0753 2.00000
44 -14.7802 2.00000
45 -14.0166 2.00000
46 -13.8636 2.00000
47 -13.3567 2.00000
48 -13.1564 2.00000
49 -13.0494 2.00000
50 -12.5464 2.00000
51 -12.3354 2.00000
52 -11.9295 2.00000
53 -11.6732 2.00000
54 -11.5698 2.00000
55 -11.4889 2.00000
56 -11.3179 2.00000
57 -11.2814 2.00000
58 -11.0095 2.00000
59 -10.8217 2.00000
60 -10.7710 2.00000
61 -10.6241 2.00000
62 -10.5269 2.00000
63 -10.4278 2.00000
64 -10.2764 2.00000
65 -10.1811 2.00000
66 -10.1078 2.00000
67 -10.1009 2.00000
68 -10.0299 2.00000
69 -9.8464 2.00000
70 -9.7779 2.00000
71 -9.7081 2.00000
72 -9.6235 2.00000
73 -9.5915 2.00000
74 -9.5851 2.00000
75 -9.4830 2.00000
76 -9.4734 2.00000
77 -9.3920 2.00000
78 -9.3734 2.00000
79 -9.3148 2.00000
80 -9.1788 2.00000
81 -9.1009 2.00000
82 -9.0064 2.00000
83 -8.9389 2.00000
84 -8.8921 2.00000
85 -8.7973 2.00000
86 -8.7772 2.00000
87 -8.6934 2.00000
88 -8.5512 2.00000
89 -8.4496 2.00000
90 -8.3649 2.00000
91 -8.3217 2.00000
92 -8.1585 2.00000
93 -7.9878 2.00000
94 -7.8178 2.00000
95 -7.4579 2.00000
96 -7.4214 2.00000
97 -7.1356 2.00000
98 -6.9209 2.00000
99 -6.8604 2.00000
100 -6.7649 2.00000
101 -6.7241 2.00000
102 -6.6028 2.00000
103 -6.5352 2.00000
104 -6.4701 2.00000
105 -6.4010 2.00000
106 -6.3205 2.00000
107 -6.2553 2.00000
108 -6.1592 2.00000
109 -6.1307 2.00000
110 -6.1051 2.00000
111 -6.0506 2.00000
112 -6.0074 2.00000
113 -5.9768 2.00000
114 -5.9631 2.00000
115 -5.8890 2.00000
116 -5.8582 2.00000
117 -5.8194 2.00000
118 -5.7485 2.00000
119 -5.6950 2.00000
120 -5.6433 2.00000
121 -5.6023 2.00000
122 -5.5971 2.00000
123 -5.5467 2.00000
124 -5.5112 2.00000
125 -5.5032 2.00000
126 -5.3993 2.00000
127 -5.3437 2.00000
128 -5.2967 2.00000
129 -5.2590 2.00000
130 -5.2390 2.00000
131 -5.1769 2.00000
132 -5.1428 2.00000
133 -5.1213 2.00000
134 -5.0806 2.00000
135 -5.0051 2.00000
136 -4.9627 2.00000
137 -4.9002 2.00000
138 -4.8311 2.00000
139 -4.8268 2.00000
140 -4.7371 2.00000
141 -4.7259 2.00000
142 -4.7090 2.00000
143 -4.6951 2.00000
144 -4.6566 2.00000
145 -4.6036 2.00000
146 -4.5492 2.00000
147 -4.4911 2.00000
148 -4.4155 2.00000
149 -4.3975 2.00000
150 -4.3398 2.00000
151 -4.3156 2.00000
152 -4.2863 2.00000
153 -4.1876 2.00000
154 -4.1524 2.00000
155 -4.0835 2.00000
156 -4.0383 2.00000
157 -3.9724 2.00000
158 -3.8398 2.00000
159 -3.6623 2.00000
160 -3.5616 2.00000
161 -3.5432 2.00000
162 -3.4300 2.00000
163 -3.3193 2.00000
164 -3.1734 2.00000
165 -2.9691 2.00000
166 -2.8260 2.00000
167 -2.6338 2.00040
168 -2.5734 2.00179
169 -2.2480 2.03257
170 2.1868 -0.00000
171 2.8837 -0.00000
172 4.1455 0.00000
173 4.2613 0.00000
174 4.3308 0.00000
175 4.6693 0.00000
176 4.7739 0.00000
177 4.9248 0.00000
178 5.2271 0.00000
179 5.3975 0.00000
180 5.4598 0.00000
181 5.7213 0.00000
182 5.8850 0.00000
183 5.9567 0.00000
184 6.1103 0.00000
185 6.1573 0.00000
186 6.3541 0.00000
187 6.6930 0.00000
188 6.8023 0.00000
189 6.8415 0.00000
190 6.9861 0.00000
191 7.1056 0.00000
192 7.3510 0.00000
193 7.3921 0.00000
194 7.3982 0.00000
195 7.5566 0.00000
196 7.6715 0.00000
197 7.7950 0.00000
198 7.8676 0.00000
199 7.9069 0.00000
200 7.9909 0.00000
201 8.0267 0.00000
202 8.2788 0.00000
203 8.3286 0.00000
204 8.4126 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -30.0151 2.00000
2 -28.6685 2.00000
3 -28.5142 2.00000
4 -28.2033 2.00000
5 -28.1299 2.00000
6 -28.1087 2.00000
7 -28.0305 2.00000
8 -27.8471 2.00000
9 -27.7168 2.00000
10 -27.5512 2.00000
11 -27.4456 2.00000
12 -27.3261 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1746.94316 224.26611 -6752.53392 14.84437 199.52648 22.30204
Hartree 10129.35692 8555.22318 2216.97659 -10.50898 85.24667 -6.21892
E(xc) -1780.95407 -1779.93244 -1780.70950 0.02086 0.52390 0.20701
Local -17089.26146-13979.50326 -646.19590 13.60375 -244.12787 -4.65899
n-local -1556.89954 -1559.68468 -1552.27035 0.08208 1.74748 -0.49661
augment 647.61847 650.73366 643.71485 -3.17159 -5.89931 -0.83923
Kinetic 7313.64630 7304.71384 7250.46893 -19.93416 -41.19478 -7.24381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 16.3312871 21.6979133 -14.6678033 -5.0636643 -4.1774406 3.0515031
in kB 35.4227168 47.0629799 -31.8146046 -10.9831360 -9.0609083 6.6187393
external PRESSURE = 16.8903641 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.168E+03 0.175E+03 0.336E+03 0.215E+03 -.171E+03 -.365E+03 -.480E+02 -.382E+01 0.292E+02 -.842E-03 0.440E-02 0.594E-02
-.806E+02 0.397E+03 0.859E+02 0.558E+02 -.448E+03 -.960E+02 0.250E+02 0.515E+02 0.995E+01 0.378E-02 0.335E-03 0.736E-02
-.121E+03 0.334E+03 -.576E+03 0.132E+03 -.334E+03 0.631E+03 -.117E+02 0.629E-01 -.552E+02 0.198E-02 0.269E-02 0.174E-02
-.230E+03 0.441E+03 -.317E+03 0.260E+03 -.489E+03 0.321E+03 -.309E+02 0.480E+02 -.419E+01 -.104E-02 0.676E-02 0.414E-02
-.106E+03 0.101E+03 -.405E+03 0.125E+03 -.728E+02 0.455E+03 -.186E+02 -.268E+02 -.485E+02 0.820E-03 0.502E-02 0.204E-02
-.182E+02 0.217E+03 0.456E+03 0.159E+02 -.264E+03 -.485E+03 0.321E+01 0.468E+02 0.289E+02 -.398E-02 0.107E-01 0.688E-02
0.148E+03 0.919E+01 0.563E+03 -.180E+03 0.202E+02 -.600E+03 0.310E+02 -.293E+02 0.361E+02 -.327E-02 0.341E-02 0.397E-02
0.353E+03 0.359E+03 -.467E+03 -.397E+03 -.385E+03 0.479E+03 0.450E+02 0.272E+02 -.123E+02 -.287E-03 0.463E-02 -.107E-02
-.108E+01 0.101E+03 -.576E+03 0.317E+02 -.986E+02 0.624E+03 -.307E+02 -.247E+01 -.469E+02 -.225E-02 0.647E-02 -.442E-02
0.644E+02 0.488E+03 -.527E+03 -.599E+02 -.536E+03 0.556E+03 -.468E+01 0.480E+02 -.289E+02 -.774E-03 0.413E-02 -.104E-02
0.357E+03 0.209E+03 0.142E+03 -.397E+03 -.219E+03 -.179E+03 0.388E+02 0.102E+02 0.383E+02 0.205E-02 0.645E-02 0.304E-02
0.164E+03 -.457E+03 -.454E+03 -.170E+03 0.510E+03 0.464E+03 0.588E+01 -.541E+02 -.100E+02 -.157E-02 -.519E-02 0.349E-04
-.105E+03 -.270E+03 -.533E+03 0.149E+03 0.260E+03 0.573E+03 -.425E+02 0.102E+02 -.398E+02 0.227E-03 -.389E-02 0.315E-02
0.238E+03 -.353E+03 -.545E+03 -.266E+03 0.376E+03 0.585E+03 0.279E+02 -.239E+02 -.412E+02 0.117E-03 0.150E-02 -.149E-02
0.251E+03 -.285E+02 -.203E+02 -.288E+03 0.157E+02 -.200E+02 0.379E+02 0.125E+02 0.413E+02 -.425E-03 0.272E-02 0.182E-02
0.153E+03 0.815E+02 0.656E+03 -.140E+03 -.939E+02 -.703E+03 -.136E+02 0.124E+02 0.478E+02 -.422E-02 -.276E-02 -.449E-03
0.418E+03 -.181E+02 0.336E+03 -.473E+03 -.736E+01 -.333E+03 0.547E+02 0.259E+02 -.336E+01 0.214E-02 -.229E-02 0.234E-02
0.165E+03 0.204E+03 0.967E+02 -.175E+03 -.268E+03 -.989E+02 0.866E+01 0.609E+02 0.254E+01 -.430E-02 -.392E-02 0.861E-02
-.228E+03 -.186E+03 0.788E+02 0.275E+03 0.201E+03 -.939E+02 -.489E+02 -.158E+02 0.155E+02 -.447E-02 -.491E-02 0.592E-02
-.269E+03 -.113E+03 -.298E+03 0.298E+03 0.112E+03 0.340E+03 -.302E+02 -.377E-01 -.418E+02 -.187E-02 -.308E-02 0.520E-02
-.298E+03 -.226E+01 0.594E+03 0.328E+03 -.235E+02 -.634E+03 -.303E+02 0.258E+02 0.402E+02 -.449E-02 -.349E-02 0.221E-03
0.441E+03 -.196E+03 -.226E+03 -.468E+03 0.221E+03 0.271E+03 0.265E+02 -.249E+02 -.454E+02 -.564E-03 -.383E-02 0.601E-02
0.466E+03 -.875E+02 0.567E+03 -.498E+03 0.978E+02 -.615E+03 0.312E+02 -.979E+01 0.481E+02 0.161E-02 -.856E-02 0.367E-02
-.118E+03 0.883E+02 0.521E+03 0.140E+03 -.112E+03 -.563E+03 -.227E+02 0.240E+02 0.418E+02 -.451E-02 -.479E-03 -.142E-02
0.472E+03 -.967E+02 0.384E+03 -.528E+03 0.873E+02 -.384E+03 0.551E+02 0.104E+02 -.818E+00 0.119E-02 -.666E-03 -.964E-03
-.473E+03 0.874E+02 0.380E+03 0.526E+03 -.833E+02 -.381E+03 -.534E+02 -.392E+01 0.179E-01 -.509E-02 0.359E-02 0.720E-02
0.204E+03 0.240E+02 -.132E+03 -.227E+03 -.962E+01 0.178E+03 0.226E+02 -.137E+02 -.476E+02 -.913E-03 -.191E-02 0.493E-02
-.391E+02 -.401E+03 -.262E+03 0.169E+02 0.437E+03 0.269E+03 0.227E+02 -.362E+02 -.757E+01 0.587E-03 -.479E-03 -.289E-02
-.446E+02 0.199E+03 0.176E+03 0.666E+01 -.210E+03 -.190E+03 0.385E+02 0.113E+02 0.141E+02 -.601E-03 0.397E-02 0.395E-02
0.893E+01 -.676E+01 -.639E+01 -.146E+02 0.522E+01 0.416E+01 0.586E+01 0.154E+01 0.282E+01 0.570E-05 -.240E-03 0.562E-03
0.270E+02 -.545E+02 0.619E+02 -.263E+02 0.610E+02 -.626E+02 -.484E+00 -.635E+01 0.232E+00 -.428E-03 0.471E-03 -.756E-04
-----------------------------------------------------------------------------------------------
0.314E+02 -.856E+02 0.175E+02 -.657E-12 -.291E-12 0.462E-12 -.313E+02 0.856E+02 -.176E+02 -.338E-01 0.358E-01 0.102E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.22721 4.72539 6.96634 -0.275516 -0.035908 -0.491859
2.13078 5.68885 7.38100 -0.834216 0.385826 0.127009
2.48268 5.11021 0.75137 0.020496 -0.140623 -0.487084
2.25574 4.50358 4.64927 1.101249 -0.622136 0.480477
3.29706 3.94754 5.54975 0.903824 -0.398798 1.020899
3.85179 1.57544 6.04241 0.423228 -0.123593 0.084923
0.45576 3.09370 6.81843 -0.104970 -0.575498 -0.663767
0.84839 3.91199 5.06380 0.802253 -1.395623 -0.460234
7.36290 3.86456 8.43927 -0.170439 -0.049474 0.314583
8.02527 2.83656 7.34428 -1.201717 -0.392376 0.125977
7.91319 6.33758 7.54242 -1.332167 1.385789 0.731270
6.87055 5.34742 8.03814 -1.313881 -0.916755 0.583920
7.23691 6.31122 4.80420 0.445377 -0.749783 -0.023220
8.12356 5.90261 6.06336 0.990755 3.173517 -1.798517
8.80359 8.25785 4.70151 -0.364348 -0.443493 -0.342649
7.24402 7.75733 4.75516 0.984671 0.557296 -0.219567
8.13237 1.28669 3.31719 0.912403 0.131339 0.142376
8.88137 0.66566 4.53468 0.039589 0.084222 -1.209276
3.34396 3.70523 7.84061 0.425038 -0.121197 0.328135
4.18789 5.62836 7.07557 0.649831 0.791947 -0.275571
2.35901 6.97276 6.90811 0.470234 -0.327897 0.480132
1.90486 3.87526 0.86015 0.278156 0.275230 0.583638
2.12198 5.83736 1.81514 0.373065 0.210521 0.601549
3.82378 4.92434 0.67291 0.079884 0.377782 1.359261
2.44246 4.03205 3.40346 0.275655 -0.026290 -0.387499
2.48307 5.85075 4.67056 -0.660358 -0.234230 -0.616928
4.54932 4.12936 5.04455 -0.413565 -0.064618 -0.157782
5.00910 1.66963 5.34408 -0.152387 -0.499378 0.119491
3.26861 0.38344 5.79535 0.260685 0.499409 -0.144614
4.14034 1.58505 7.36847 0.172266 -0.198314 -0.402560
1.17871 1.96143 6.89818 -0.595736 -0.079088 -0.359079
0.87077 3.79222 7.85111 0.728943 0.944235 0.932114
0.72116 2.76520 4.39412 0.943079 -0.048303 0.215583
0.06773 4.64734 4.26451 -0.657246 0.126682 -0.702032
6.19943 3.18541 8.73680 0.193288 0.435995 0.202811
8.10667 3.92289 0.52614 -0.060857 -0.259975 0.341384
8.14914 1.69527 8.06638 -0.247866 -0.274863 0.419004
7.06949 2.64675 6.39194 -0.397373 0.432141 0.697629
7.72172 7.68443 7.76334 -0.511111 -1.199907 -0.053767
-0.13829 6.02717 8.38010 1.062559 0.299822 0.036407
6.19336 5.93882 0.03736 0.298698 -0.580858 -0.317545
6.04200 5.03687 7.01481 1.214566 -0.220166 0.962275
7.66481 5.96161 3.51107 -0.406932 -0.044762 0.983944
6.03215 5.76898 4.90846 -0.475558 0.467890 -0.342389
8.02223 4.63591 6.11631 -0.768344 -3.050951 0.347139
0.38237 6.20546 5.69596 -1.215595 -0.543218 0.422374
0.50254 8.24191 5.89439 -1.006277 -0.326470 0.027204
0.46125 7.61306 3.72884 -0.271130 0.018219 0.131822
6.62919 8.29724 5.81920 -0.797192 0.392785 -0.052697
6.53590 7.97097 3.63474 -0.517668 0.432919 -0.613252
8.71434 0.64955 2.24713 -0.395086 0.328794 -0.500223
6.80854 1.02785 3.37528 -0.257473 0.978290 -0.216877
1.21765 0.77265 4.49444 -0.200721 0.130438 -0.900154
8.33645 1.07053 5.70669 0.219500 0.691486 -0.725626
2.02387 5.85383 8.76854 0.444974 0.294451 -0.448148
2.99233 2.57897 5.62052 0.532081 -0.039346 0.020332
1.19891 5.42424 6.94426 0.174249 -0.006114 0.582940
8.22150 2.36713 3.26693 0.185132 0.142979 -0.493690
-----------------------------------------------------------------------------------
total drift: -0.002226 0.003663 0.001039
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -307.4346792898 eV
energy without entropy= -307.4474878207 energy(sigma->0) = -307.43894880
d Force = 0.3569322E-05[-0.250E-05, 0.964E-05] d Energy = 0.2781631E-04-0.242E-04
d Force = 0.9070136E+00[ 0.907E+00, 0.907E+00] d Ewald = 0.9070128E+00 0.839E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8974597E-01 (-0.4998379E+02)
number of electron 338.0000016 magnetization
augmentation part 48.4925496 magnetization
free energy = -0.307344931792E+03 energy without entropy= -0.307357299495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1195732E+01 (-0.1396937E+01)
number of electron 338.0000015 magnetization
augmentation part 48.5673608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8150
0.8150
free energy = -0.308540664078E+03 energy without entropy= -0.308552584386E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.2613702E-01 (-0.2158483E-01)
number of electron 338.0000015 magnetization
augmentation part 48.4906939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3952
1.0040 1.7864
free energy = -0.308514527061E+03 energy without entropy= -0.308526449131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.4741533E-02 (-0.1581346E-01)
number of electron 338.0000015 magnetization
augmentation part 48.4514474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2710
2.2146 0.7992 0.7992
free energy = -0.308519268595E+03 energy without entropy= -0.308531192227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.4229677E-03 (-0.2724570E-02)
number of electron 338.0000015 magnetization
augmentation part 48.4588526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3248
2.4510 0.9811 0.9811 0.8860
free energy = -0.308519691562E+03 energy without entropy= -0.308531593103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1403354E-02 (-0.1321942E-02)
number of electron 338.0000015 magnetization
augmentation part 48.4624674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
2.4448 1.0625 1.0625 0.9789 0.9789
free energy = -0.308518288208E+03 energy without entropy= -0.308530175898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.4247262E-04 (-0.1887790E-03)
number of electron 338.0000015 magnetization
augmentation part 48.4684095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.4711 1.0727 1.0727 1.1602 1.1602 0.8616
free energy = -0.308518245735E+03 energy without entropy= -0.308530128994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 8) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3905082E-04 (-0.2623988E-04)
number of electron 338.0000015 magnetization
augmentation part 48.4673453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3230
2.5261 1.5767 1.0032 1.0032 1.1829 0.9845 0.9845
free energy = -0.308518206685E+03 energy without entropy= -0.308530087759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 9) ---------------------------------------
eigenvalue-minimisations : 3117
total energy-change (2. order) : 0.2308783E-04 (-0.3786684E-05)
number of electron 338.0000015 magnetization
augmentation part 48.4672424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3575
2.6140 2.1342 1.0593 1.0593 1.0851 0.9592 0.9744 0.9744
free energy = -0.308518183597E+03 energy without entropy= -0.308530061642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 10) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.8384097E-05 (-0.2976303E-05)
number of electron 338.0000015 magnetization
augmentation part 48.4672424 magnetization
free energy = -0.308518175213E+03 energy without entropy= -0.308530050272E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4345 2 -57.2495 3 -60.4527 4 -58.8137 5 -58.4479
6 -60.7408 7 -59.1946 8 -58.9842 9 -58.7273 10 -58.9014
11 -59.2592 12 -58.8715 13 -58.9510 14 -59.5730 15 -58.6481
16 -58.8730 17 -57.8294 18 -58.2999 19 -81.5800 20 -81.3809
21 -80.5726 22 -81.1393 23 -81.1735 24 -81.3074 25 -81.5868
26 -81.7762 27 -81.6956 28 -81.5063 29 -81.4878 30 -81.4938
31 -81.9672 32 -82.2131 33 -81.8336 34 -81.7144 35 -81.5266
36 -81.6428 37 -81.6637 38 -81.5052 39 -82.2761 40 -82.0421
41 -81.9372 42 -81.9079 43 -81.4086 44 -82.0281 45 -82.8659
46 -82.4016 47 -81.1871 48 -81.6601 49 -81.9816 50 -81.5651
51 -81.0931 52 -81.0431 53 -81.0475 54 -81.6049 55 -77.1779
56 -77.6098 57 -38.6226 58 -38.1470
E-fermi : -2.1025 XC(G=0): -7.8021 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.0746 2.00000
2 -28.3278 2.00000
3 -28.2829 2.00000
4 -28.1360 2.00000
5 -27.9996 2.00000
6 -27.9313 2.00000
7 -27.9242 2.00000
8 -27.8396 2.00000
9 -27.6484 2.00000
10 -27.4763 2.00000
11 -27.3624 2.00000
12 -27.1754 2.00000
13 -27.1332 2.00000
14 -27.0770 2.00000
15 -26.8082 2.00000
16 -26.6285 2.00000
17 -26.5882 2.00000
18 -26.5137 2.00000
19 -26.3381 2.00000
20 -26.2745 2.00000
21 -26.1489 2.00000
22 -25.9822 2.00000
23 -25.9679 2.00000
24 -25.8393 2.00000
25 -25.8076 2.00000
26 -25.7323 2.00000
27 -25.6987 2.00000
28 -25.6754 2.00000
29 -25.5852 2.00000
30 -25.4859 2.00000
31 -25.4692 2.00000
32 -25.3577 2.00000
33 -25.3166 2.00000
34 -25.2864 2.00000
35 -25.2353 2.00000
36 -25.0509 2.00000
37 -22.7954 2.00000
38 -22.3632 2.00000
39 -16.7806 2.00000
40 -16.4854 2.00000
41 -15.7460 2.00000
42 -15.3084 2.00000
43 -15.0100 2.00000
44 -14.7664 2.00000
45 -14.0763 2.00000
46 -13.7541 2.00000
47 -13.3417 2.00000
48 -13.1925 2.00000
49 -13.0690 2.00000
50 -12.4900 2.00000
51 -12.2353 2.00000
52 -11.8484 2.00000
53 -11.6166 2.00000
54 -11.3895 2.00000
55 -11.3468 2.00000
56 -11.1510 2.00000
57 -11.0837 2.00000
58 -11.0299 2.00000
59 -10.8199 2.00000
60 -10.8111 2.00000
61 -10.5360 2.00000
62 -10.4834 2.00000
63 -10.3646 2.00000
64 -10.2685 2.00000
65 -10.1221 2.00000
66 -10.0108 2.00000
67 -9.9789 2.00000
68 -9.9293 2.00000
69 -9.8945 2.00000
70 -9.7854 2.00000
71 -9.7074 2.00000
72 -9.6531 2.00000
73 -9.5378 2.00000
74 -9.4974 2.00000
75 -9.4187 2.00000
76 -9.3347 2.00000
77 -9.3291 2.00000
78 -9.2939 2.00000
79 -9.2640 2.00000
80 -9.1187 2.00000
81 -9.0700 2.00000
82 -9.0462 2.00000
83 -9.0011 2.00000
84 -8.8961 2.00000
85 -8.7335 2.00000
86 -8.7009 2.00000
87 -8.6119 2.00000
88 -8.5034 2.00000
89 -8.4517 2.00000
90 -8.3520 2.00000
91 -8.2145 2.00000
92 -8.0859 2.00000
93 -7.9375 2.00000
94 -7.6565 2.00000
95 -7.3541 2.00000
96 -7.1735 2.00000
97 -7.1146 2.00000
98 -6.8756 2.00000
99 -6.8581 2.00000
100 -6.8146 2.00000
101 -6.6576 2.00000
102 -6.5142 2.00000
103 -6.4906 2.00000
104 -6.4183 2.00000
105 -6.3426 2.00000
106 -6.2752 2.00000
107 -6.2343 2.00000
108 -6.2250 2.00000
109 -6.1175 2.00000
110 -6.1008 2.00000
111 -6.0343 2.00000
112 -5.9825 2.00000
113 -5.9377 2.00000
114 -5.9249 2.00000
115 -5.9164 2.00000
116 -5.8739 2.00000
117 -5.8220 2.00000
118 -5.7142 2.00000
119 -5.6757 2.00000
120 -5.6315 2.00000
121 -5.5516 2.00000
122 -5.5365 2.00000
123 -5.5075 2.00000
124 -5.5021 2.00000
125 -5.4452 2.00000
126 -5.4182 2.00000
127 -5.3448 2.00000
128 -5.2828 2.00000
129 -5.2098 2.00000
130 -5.1894 2.00000
131 -5.1647 2.00000
132 -5.1304 2.00000
133 -5.0504 2.00000
134 -5.0429 2.00000
135 -5.0233 2.00000
136 -4.9461 2.00000
137 -4.9040 2.00000
138 -4.8338 2.00000
139 -4.8124 2.00000
140 -4.7906 2.00000
141 -4.7460 2.00000
142 -4.6850 2.00000
143 -4.6676 2.00000
144 -4.6449 2.00000
145 -4.6083 2.00000
146 -4.5465 2.00000
147 -4.4821 2.00000
148 -4.4496 2.00000
149 -4.4077 2.00000
150 -4.3623 2.00000
151 -4.3114 2.00000
152 -4.2587 2.00000
153 -4.1746 2.00000
154 -4.1192 2.00000
155 -4.0755 2.00000
156 -4.0470 2.00000
157 -3.9522 2.00000
158 -3.8660 2.00000
159 -3.8012 2.00000
160 -3.6211 2.00000
161 -3.5756 2.00000
162 -3.3906 2.00000
163 -3.3132 2.00000
164 -3.0937 2.00000
165 -2.9726 2.00000
166 -2.9114 2.00000
167 -2.7361 2.00007
168 -2.7102 2.00015
169 -2.2633 1.98227
170 1.9905 -0.00000
171 2.9097 -0.00000
172 3.7454 0.00000
173 4.0510 0.00000
174 4.3617 0.00000
175 4.4672 0.00000
176 4.7225 0.00000
177 4.9218 0.00000
178 5.1354 0.00000
179 5.2577 0.00000
180 5.3684 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.212 13.580 -0.001 0.006 0.008 0.004 -0.019 -0.025
13.580 18.059 -0.002 0.008 0.011 0.005 -0.025 -0.033
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total augmentation occupancy for first ion, spin component: 1
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0.299 -0.280 0.109 1.463 -0.065 -0.005 0.125 -0.001
0.234 -0.270 -0.102 -0.065 1.471 0.007 -0.001 0.125
0.010 -0.005 0.152 -0.005 0.007 0.019 -0.002 0.003
0.068 -0.047 -0.005 0.125 -0.001 -0.002 0.013 0.000
0.063 -0.046 0.008 -0.001 0.125 0.003 0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1586.54446 -36.68432 -6686.11705 -20.43950 168.77897 9.68409
Hartree 9960.64132 8320.22614 2278.78322 -23.34148 60.73644 -16.02900
E(xc) -1779.71181 -1778.80544 -1779.56801 -0.08747 0.51974 0.15575
Local -16758.24863-13491.04495 -774.79878 55.43831 -189.03143 17.81190
n-local -1555.59987 -1557.64264 -1549.95902 -0.07390 1.68422 0.32586
augment 647.36148 650.92305 643.41316 -2.41453 -6.03248 -0.93992
Kinetic 7305.75671 7299.49735 7241.93921 -12.64830 -40.84169 -8.77511
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.6251762 12.3506868 -20.4257666 -3.5668622 -4.1862298 2.2335567
in kB 27.3841270 26.7887570 -44.3036816 -7.7365581 -9.0799721 4.8446057
external PRESSURE = 3.2897341 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.123E+02 -.241E+02 0.921E+01 0.403E+01 0.255E+02 -.155E+02 0.833E+01 -.908E+00 0.655E+01 0.921E-03 0.114E-02 0.688E-03
-.416E+02 -.854E+02 -.729E+02 0.366E+02 0.777E+02 0.674E+02 0.522E+01 0.775E+01 0.561E+01 -.131E-02 0.494E-02 -.225E-02
-.710E+02 -.734E+02 -.131E+03 0.707E+02 0.734E+02 0.130E+03 -.515E-01 0.122E+00 0.118E+01 0.151E-03 0.315E-02 -.466E-02
-.757E+02 -.160E+01 0.111E+03 0.752E+02 -.331E+01 -.104E+03 0.148E+01 0.518E+01 -.695E+01 -.874E-03 0.332E-02 0.546E-02
-.500E+02 -.174E+01 0.630E+02 0.448E+02 0.676E+01 -.599E+02 0.598E+01 -.579E+01 -.199E+01 0.601E-03 -.137E-02 0.359E-02
-.393E+02 0.131E+03 0.431E+01 0.390E+02 -.130E+03 -.433E+01 0.450E+00 -.107E+01 -.449E-01 0.112E-02 -.680E-02 0.373E-02
0.146E+02 0.599E+02 0.156E+02 -.233E+02 -.572E+02 -.237E+02 0.907E+01 -.247E+01 0.876E+01 -.109E-02 -.315E-02 0.968E-03
-.528E+02 0.214E+02 -.962E+01 0.573E+02 -.195E+02 0.195E+02 -.540E+01 -.363E+01 -.112E+02 -.265E-02 0.125E-02 0.384E-02
0.392E+02 0.351E+02 -.155E+03 -.362E+02 -.308E+02 0.146E+03 -.271E+01 -.436E+01 0.936E+01 -.208E-02 0.259E-03 -.407E-02
0.163E+02 0.683E+02 -.135E+03 -.118E+02 -.596E+02 0.137E+03 -.509E+01 -.863E+01 -.151E+01 -.196E-02 -.443E-02 -.162E-02
0.926E+02 -.129E+03 -.119E+03 -.986E+02 0.122E+03 0.115E+03 0.555E+01 0.548E+01 0.454E+01 0.167E-04 0.635E-02 -.113E-03
0.239E+02 -.818E+02 -.214E+03 -.133E+02 0.798E+02 0.215E+03 -.973E+01 0.125E+01 -.406E+00 0.119E-03 0.511E-02 -.273E-02
0.965E+02 -.391E+02 0.107E+03 -.930E+02 0.445E+02 -.103E+03 -.365E+01 -.571E+01 -.458E+01 0.395E-03 0.584E-02 0.155E-02
0.118E+03 -.143E+03 -.225E+02 -.125E+03 0.151E+03 0.235E+02 0.836E+01 -.832E+01 -.197E+01 -.932E-04 0.572E-02 0.157E-02
0.568E+02 -.278E+02 0.131E+03 -.644E+02 0.330E+02 -.133E+03 0.725E+01 -.473E+01 0.999E+00 -.159E-02 -.432E-04 0.396E-02
0.855E+02 -.636E+02 0.110E+03 -.784E+02 0.591E+02 -.111E+03 -.705E+01 0.487E+01 -.159E-02 -.142E-02 0.258E-02 0.440E-02
0.429E+02 -.116E+03 0.196E+03 -.383E+02 0.125E+03 -.191E+03 -.468E+01 -.885E+01 -.505E+01 -.184E-02 -.561E-02 0.149E-02
0.324E+02 -.158E+02 0.206E+03 -.374E+02 0.128E+02 -.214E+03 0.526E+01 0.286E+01 0.799E+01 -.191E-02 -.467E-02 0.446E-02
-.155E+03 0.343E+03 -.392E+03 0.161E+03 -.384E+03 0.429E+03 -.550E+01 0.419E+02 -.364E+02 0.169E-02 -.653E-02 -.508E-02
-.156E+03 -.428E+03 -.117E+03 0.196E+03 0.466E+03 0.121E+03 -.408E+02 -.381E+02 -.427E+01 0.228E-02 0.576E-02 0.924E-03
-.242E+03 -.530E+03 -.127E+03 0.251E+03 0.578E+03 0.110E+03 -.870E+01 -.485E+02 0.176E+02 -.200E-02 0.123E-01 -.822E-03
0.148E+02 0.451E+03 -.265E+03 -.369E+02 -.500E+03 0.270E+03 0.222E+02 0.496E+02 -.438E+01 -.528E-02 -.563E-02 -.905E-02
-.550E+02 -.423E+03 -.177E+03 0.396E+02 0.454E+03 0.220E+03 0.159E+02 -.315E+02 -.426E+02 -.214E-02 0.681E-02 -.545E-02
-.406E+03 -.370E+02 -.326E+03 0.462E+03 0.287E+02 0.325E+03 -.553E+02 0.885E+01 0.196E+01 0.621E-02 0.657E-02 -.128E-01
-.259E+03 0.189E+03 0.496E+03 0.267E+03 -.207E+03 -.547E+03 -.764E+01 0.180E+02 0.516E+02 -.238E-02 0.180E-02 0.105E-01
-.292E+03 -.437E+03 0.321E+03 0.300E+03 0.491E+03 -.324E+03 -.819E+01 -.545E+02 0.258E+01 0.407E-03 0.142E-01 0.960E-02
-.263E+03 0.291E+02 0.432E+03 0.316E+03 -.219E+02 -.454E+03 -.525E+02 -.710E+01 0.219E+02 0.501E-02 0.687E-03 0.765E-02
-.166E+03 0.172E+03 0.334E+03 0.215E+03 -.169E+03 -.364E+03 -.493E+02 -.316E+01 0.300E+02 0.309E-02 -.963E-02 0.694E-02
-.633E+02 0.400E+03 0.866E+02 0.370E+02 -.450E+03 -.977E+02 0.265E+02 0.511E+02 0.109E+02 0.210E-02 -.941E-02 0.665E-02
-.106E+03 0.329E+03 -.581E+03 0.118E+03 -.329E+03 0.638E+03 -.118E+02 -.183E+00 -.565E+02 0.423E-02 -.125E-01 0.379E-02
-.231E+03 0.427E+03 -.318E+03 0.261E+03 -.475E+03 0.322E+03 -.307E+02 0.486E+02 -.379E+01 0.727E-03 -.932E-02 0.202E-02
-.105E+03 0.106E+03 -.389E+03 0.122E+03 -.809E+02 0.433E+03 -.166E+02 -.252E+02 -.442E+02 -.272E-02 -.238E-02 -.714E-02
-.303E+02 0.206E+03 0.441E+03 0.289E+02 -.250E+03 -.468E+03 0.230E+01 0.453E+02 0.280E+02 -.817E-02 -.437E-02 0.908E-02
0.145E+03 0.163E+02 0.546E+03 -.175E+03 0.947E+01 -.579E+03 0.300E+02 -.264E+02 0.335E+02 -.448E-02 0.778E-02 0.104E-01
0.358E+03 0.357E+03 -.465E+03 -.405E+03 -.385E+03 0.478E+03 0.458E+02 0.276E+02 -.123E+02 -.159E-02 -.742E-02 -.764E-02
-.153E+02 0.959E+02 -.561E+03 0.457E+02 -.946E+02 0.608E+03 -.304E+02 -.146E+01 -.466E+02 -.376E-02 0.299E-02 -.902E-02
0.520E+02 0.484E+03 -.511E+03 -.476E+02 -.532E+03 0.541E+03 -.462E+01 0.476E+02 -.291E+02 -.216E-02 -.111E-01 -.637E-02
0.343E+03 0.211E+03 0.133E+03 -.383E+03 -.220E+03 -.171E+03 0.393E+02 0.908E+01 0.385E+02 0.182E-03 -.877E-02 -.567E-03
0.165E+03 -.469E+03 -.448E+03 -.173E+03 0.529E+03 0.461E+03 0.675E+01 -.593E+02 -.128E+02 -.211E-02 0.113E-01 -.122E-02
-.110E+03 -.262E+03 -.517E+03 0.151E+03 0.252E+03 0.552E+03 -.408E+02 0.105E+02 -.362E+02 -.513E-02 0.101E-01 -.184E-02
0.237E+03 -.352E+03 -.550E+03 -.266E+03 0.376E+03 0.595E+03 0.289E+02 -.244E+02 -.442E+02 0.182E-02 0.176E-01 -.324E-02
0.252E+03 -.234E+02 -.918E+01 -.290E+03 0.856E+01 -.357E+02 0.374E+02 0.143E+02 0.448E+02 -.342E-02 0.621E-02 -.561E-02
0.152E+03 0.813E+02 0.648E+03 -.138E+03 -.942E+02 -.695E+03 -.141E+02 0.128E+02 0.477E+02 -.199E-02 0.111E-01 0.309E-03
0.410E+03 -.253E+02 0.330E+03 -.464E+03 0.813E+00 -.328E+03 0.545E+02 0.251E+02 -.263E+01 0.689E-02 0.844E-02 0.566E-02
0.152E+03 0.186E+03 0.106E+03 -.159E+03 -.238E+03 -.109E+03 0.633E+01 0.524E+02 0.344E+01 -.187E-02 0.145E-01 0.636E-02
-.227E+03 -.170E+03 0.680E+02 0.276E+03 0.182E+03 -.825E+02 -.504E+02 -.131E+02 0.149E+02 -.155E-02 0.117E-01 0.260E-02
-.261E+03 -.119E+03 -.305E+03 0.290E+03 0.119E+03 0.346E+03 -.299E+02 -.173E+00 -.416E+02 -.943E-03 0.210E-02 0.684E-02
-.298E+03 0.269E+01 0.588E+03 0.330E+03 -.297E+02 -.628E+03 -.323E+02 0.268E+02 0.401E+02 -.510E-02 0.529E-02 0.220E-02
0.428E+03 -.189E+03 -.220E+03 -.455E+03 0.213E+03 0.264E+03 0.267E+02 -.233E+02 -.439E+02 0.198E-03 0.235E-02 0.870E-02
0.455E+03 -.748E+02 0.555E+03 -.485E+03 0.852E+02 -.601E+03 0.303E+02 -.107E+02 0.460E+02 0.659E-02 -.198E-02 0.938E-02
-.114E+03 0.956E+02 0.515E+03 0.135E+03 -.119E+03 -.558E+03 -.210E+02 0.242E+02 0.426E+02 -.324E-02 -.110E-01 -.204E-02
0.462E+03 -.999E+02 0.377E+03 -.514E+03 0.919E+02 -.376E+03 0.529E+02 0.927E+01 -.621E+00 0.230E-02 -.121E-01 0.322E-02
-.475E+03 0.909E+02 0.376E+03 0.528E+03 -.883E+02 -.377E+03 -.533E+02 -.253E+01 0.473E+00 -.216E-02 -.711E-02 0.937E-02
0.196E+03 0.259E+02 -.119E+03 -.217E+03 -.113E+02 0.162E+03 0.216E+02 -.144E+02 -.452E+02 -.459E-02 -.134E-01 0.825E-02
-.391E+02 -.389E+03 -.256E+03 0.170E+02 0.425E+03 0.264E+03 0.228E+02 -.351E+02 -.773E+01 -.391E-02 0.931E-02 -.846E-02
-.332E+02 0.195E+03 0.165E+03 -.399E+01 -.206E+03 -.179E+03 0.372E+02 0.112E+02 0.146E+02 -.224E-02 -.757E-02 0.546E-02
0.110E+02 -.670E+01 -.644E+01 -.173E+02 0.496E+01 0.402E+01 0.618E+01 0.157E+01 0.274E+01 -.837E-03 0.122E-02 -.259E-03
0.260E+02 -.544E+02 0.606E+02 -.253E+02 0.607E+02 -.613E+02 -.433E+00 -.632E+01 0.345E+00 -.629E-03 -.128E-02 0.389E-03
-----------------------------------------------------------------------------------------------
0.321E+02 -.833E+02 0.932E+01 0.135E-12 0.419E-12 -.115E-11 -.320E+02 0.832E+02 -.938E+01 -.442E-01 0.423E-01 0.700E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.24282 4.73037 6.95421 0.064052 0.526948 0.251944
2.13084 5.69904 7.38909 0.206744 0.051206 0.047845
2.50204 5.11896 0.77412 -0.282396 0.150447 -0.132290
2.26957 4.46845 4.65770 0.960116 0.265339 -0.742747
3.31972 3.95204 5.55443 0.779949 -0.769524 1.111472
3.87488 1.56423 6.04151 0.142233 0.129921 -0.058232
0.43531 3.06826 6.80377 0.367113 0.229368 0.633371
0.88780 3.89455 5.05951 -0.864632 -1.684555 -1.286278
7.35917 3.86107 8.46279 0.285263 -0.030056 0.300911
7.99210 2.81648 7.37201 -0.575683 0.021723 -0.091049
7.87546 6.38453 7.54778 -0.379887 -1.187453 0.876971
6.84902 5.34177 8.06279 0.793960 -0.753142 0.278552
7.22657 6.32168 4.81387 -0.149736 -0.297215 -0.916512
8.09627 5.94836 6.04679 1.422284 -0.618021 -0.930380
8.78450 8.24789 4.68364 -0.307180 0.545326 -0.210469
7.23988 7.77657 4.72444 -0.018153 0.367955 -0.243508
8.15195 1.30741 3.30623 -0.119117 0.100676 -0.513178
8.87916 0.66831 4.49085 0.278891 -0.170500 -0.076618
3.36515 3.71749 7.85019 0.461527 0.185694 0.081987
4.22386 5.65139 7.06150 -0.379626 0.130375 -0.359423
2.38029 6.96888 6.91188 0.327368 -0.004165 0.401576
1.93366 3.88095 0.88847 0.135817 0.444918 0.534892
2.12373 5.87987 1.83947 0.502925 -0.308435 -0.082624
3.84083 4.92403 0.74118 0.023083 0.517296 1.036151
2.46552 4.00387 3.38543 0.292227 0.156394 0.487154
2.45701 5.83218 4.65469 -0.544619 -0.577155 -0.460823
4.55238 4.13232 5.04461 0.177408 0.096337 -0.365140
5.02130 1.63998 5.34984 0.320637 -0.445558 -0.190825
3.26592 0.39491 5.78001 0.146128 0.179894 -0.099303
4.15651 1.57517 7.35585 0.224652 -0.238555 0.109533
1.15522 1.93681 6.88016 -0.470057 0.251023 -0.166656
0.86441 3.80515 7.86510 0.201242 -0.296635 -0.414799
0.77348 2.73037 4.37875 0.963749 0.833872 0.594367
0.06814 4.62855 4.22990 0.484793 -0.619411 0.160239
6.20375 3.19124 8.75116 -0.393908 0.197703 0.424334
8.09960 3.89586 0.55538 0.001966 -0.103751 0.260048
8.11577 1.67519 8.09629 -0.153532 -0.204194 0.233352
7.02803 2.64027 6.43050 -0.385725 0.170137 0.711737
7.68567 7.67108 7.79601 -0.851388 0.450590 0.010352
-0.12837 6.05116 8.36731 0.349796 0.429305 -0.440363
6.19182 5.90511 0.04728 -0.430501 -0.057548 0.539241
6.07364 5.01860 7.04254 -0.031506 -0.480608 -0.058942
7.66368 5.96670 3.52449 -0.491672 -0.113211 0.941793
6.00811 5.79110 4.90910 -0.147740 0.566952 -0.173251
8.01193 4.59571 6.09023 -0.711450 0.770477 0.375065
0.36946 6.19802 5.69862 -1.536107 -0.583100 0.393822
0.47016 8.23445 5.88994 -1.183219 -0.015557 -0.025280
0.45939 7.60163 3.74135 -0.246810 -0.190506 -0.184261
6.60742 8.29970 5.80695 -0.399551 0.386912 -0.420931
6.51468 8.01290 3.58830 0.216141 -0.255515 0.429158
8.69690 0.66254 2.22150 -0.319532 0.319693 -0.454518
6.80080 1.06496 3.36773 0.448273 1.209342 -0.144468
1.22305 0.73524 4.44205 -0.402777 0.109109 -0.783232
8.33394 1.11131 5.67567 0.482409 0.245104 -1.363161
2.03966 5.85064 8.77490 0.650781 0.213380 0.050468
3.03450 2.58138 5.62198 -0.007166 -0.094932 0.156539
1.19805 5.44437 6.97613 -0.175923 -0.177595 0.321749
8.23733 2.39038 3.24109 0.248067 0.023482 -0.365364
-----------------------------------------------------------------------------------
total drift: 0.004814 0.003777 0.004217
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -308.5181752126 eV
energy without entropy= -308.5300502716 energy(sigma->0) = -308.52213357
d Force = 0.1101101E+01[ 0.447E+00, 0.175E+01] d Energy = 0.1083496E+01 0.176E-01
d Force = 0.3549881E+03[ 0.346E+03, 0.364E+03] d Ewald = 0.3549324E+03 0.557E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.083496 1 .order -1.101101 -1.754844 -0.447358
(g-gl).g = 0.365E+01 g.g = 0.376E+01 gl.gl = 0.642E+01
g(Force) = 0.376E+01 g(Stress)= 0.000E+00 ortho =-0.283E-02
gamma = 0.56815
trial = 0.46709
opt step = 0.64705 (harmonic = 0.62691) maximal distance =0.09456601
next E = -308.603345 (d E = -1.16867)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6873966E-01 (-0.7413099E+01)
number of electron 338.0000021 magnetization
augmentation part 48.4485730 magnetization
free energy = -0.308449443939E+03 energy without entropy= -0.308461280534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1526365E+00 (-0.1790284E+00)
number of electron 338.0000021 magnetization
augmentation part 48.4666165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
0.8788
free energy = -0.308602080459E+03 energy without entropy= -0.308613885593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) : 0.1677363E-02 (-0.2587163E-02)
number of electron 338.0000021 magnetization
augmentation part 48.4491941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4951
1.0194 1.9708
free energy = -0.308600403096E+03 energy without entropy= -0.308612213428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1681690E-02 (-0.2029472E-02)
number of electron 338.0000021 magnetization
augmentation part 48.4410804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2880
2.2762 0.8912 0.6965
free energy = -0.308602084786E+03 energy without entropy= -0.308613900545E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1289556E-03 (-0.3680754E-03)
number of electron 338.0000021 magnetization
augmentation part 48.4430406 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
2.4309 0.9411 0.9411 0.8867
free energy = -0.308601955830E+03 energy without entropy= -0.308613768951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.2199101E-03 (-0.1831359E-03)
number of electron 338.0000021 magnetization
augmentation part 48.4442976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
2.4390 1.0235 1.0235 0.9820 0.9820
free energy = -0.308601735920E+03 energy without entropy= -0.308613546994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.4854792E-05 (-0.2552830E-04)
number of electron 338.0000021 magnetization
augmentation part 48.4455584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.4824 1.0247 1.0247 1.2275 1.2275 0.8413
free energy = -0.308601731066E+03 energy without entropy= -0.308613541477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) : 0.7136739E-05 (-0.2605662E-05)
number of electron 338.0000021 magnetization
augmentation part 48.4455584 magnetization
free energy = -0.308601723929E+03 energy without entropy= -0.308613534017E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4340 2 -57.2479 3 -60.4435 4 -58.8217 5 -58.4913
6 -60.7492 7 -59.1832 8 -58.9653 9 -58.6816 10 -58.8934
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.211 13.579 -0.002 0.006 0.008 0.005 -0.018 -0.024
13.579 18.058 -0.002 0.008 0.010 0.006 -0.024 -0.032
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0.008 0.010 -0.007 -0.002 -4.366 0.014 0.005 8.556
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-0.018 -0.024 -0.014 8.556 0.005 0.028 -18.905 -0.010
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total augmentation occupancy for first ion, spin component: 1
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0.060 -0.044 0.007 -0.001 0.122 0.003 0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1523.44231 -133.17955 -6658.71453 -33.32627 157.37089 5.37208
Hartree 9895.39135 8233.12013 2303.24731 -28.08127 51.15055 -19.39896
E(xc) -1779.28074 -1778.41510 -1779.16752 -0.12667 0.51961 0.13620
Local -16629.18245-13309.84037 -826.47270 70.72357 -167.96772 25.55518
n-local -1555.05165 -1556.91202 -1549.08790 -0.15836 1.64292 0.64409
augment 647.27407 650.98016 643.30255 -2.11825 -6.08205 -0.98204
Kinetic 7303.02487 7298.02327 7238.99996 -9.77993 -40.67078 -9.36244
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 11.4992767 9.6580311 -22.0113253 -2.8671766 -4.0365814 1.9641181
in kB 24.9420403 20.9483612 -47.7427736 -6.2189334 -8.7553833 4.2601907
external PRESSURE = -0.6174574 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.321E+02 -.826E+02 0.670E+01 -.853E-13 0.146E-11 -.625E-12 -.320E+02 0.826E+02 -.676E+01 -.458E-01 0.359E-01 0.659E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.24883 4.73229 6.94954 0.169980 0.709811 0.533601
2.13086 5.70296 7.39220 0.595657 -0.065823 0.022384
2.50950 5.12234 0.78288 -0.387660 0.246538 -0.016185
2.27490 4.45492 4.66094 0.928301 0.622720 -1.192328
3.32846 3.95378 5.55624 0.718981 -0.909517 1.148602
3.88378 1.55992 6.04116 0.022993 0.225898 -0.119356
0.42743 3.05846 6.79813 0.512344 0.476546 1.030297
0.90299 3.88784 5.05786 -1.471904 -1.838945 -1.550822
7.35773 3.85972 8.47184 0.472922 -0.023396 0.298915
7.97932 2.80875 7.38270 -0.351987 0.170190 -0.171956
7.86092 6.40261 7.54985 -0.001361 -2.285540 0.872182
6.84073 5.33960 8.07229 1.634618 -0.700953 0.168701
7.22258 6.32571 4.81759 -0.388263 -0.129597 -1.289104
8.08575 5.96599 6.04041 1.652054 -1.627814 -0.585725
8.77715 8.24405 4.67675 -0.269744 0.923387 -0.165672
7.23829 7.78398 4.71261 -0.387052 0.278376 -0.227854
8.15949 1.31539 3.30200 -0.497100 0.113008 -0.786768
8.87831 0.66933 4.47396 0.395790 -0.277336 0.352690
3.37331 3.72222 7.85388 0.472484 0.296916 -0.015572
4.23772 5.66026 7.05607 -0.726624 -0.094347 -0.389423
2.38849 6.96739 6.91333 0.275071 0.117241 0.373626
1.94475 3.88315 0.89939 0.077947 0.507447 0.511347
2.12441 5.89625 1.84885 0.553308 -0.497792 -0.320064
3.84741 4.92391 0.76748 -0.003712 0.575480 0.920985
2.47440 3.99302 3.37849 0.300831 0.219051 0.791690
2.44697 5.82503 4.64857 -0.492938 -0.709208 -0.400071
4.55355 4.13346 5.04463 0.421190 0.166006 -0.455381
5.02601 1.62856 5.35207 0.511533 -0.430632 -0.315600
3.26489 0.39932 5.77410 0.101082 0.063402 -0.082460
4.16273 1.57137 7.35098 0.246385 -0.257313 0.317601
1.14617 1.92732 6.87322 -0.420803 0.365871 -0.092316
0.86196 3.81013 7.87049 0.041024 -0.692500 -0.820504
0.79364 2.71696 4.37283 0.965644 1.141170 0.731804
0.06830 4.62132 4.21657 0.867556 -0.853265 0.439705
6.20542 3.19349 8.75669 -0.632859 0.101213 0.514644
8.09688 3.88545 0.56664 0.025521 -0.049067 0.230959
8.10292 1.66746 8.10781 -0.121467 -0.175165 0.165975
7.01205 2.63777 6.44536 -0.373557 0.069508 0.714319
7.67178 7.66593 7.80860 -1.005671 1.248893 0.093053
-0.12455 6.06040 8.36238 0.103417 0.478874 -0.586653
6.19123 5.89212 0.05110 -0.743900 0.165729 0.916999
6.08583 5.01156 7.05322 -0.534271 -0.603962 -0.501615
7.66325 5.96866 3.52966 -0.521480 -0.143145 0.920080
5.99885 5.79962 4.90935 -0.018583 0.601672 -0.113023
8.00795 4.58022 6.08019 -0.729201 1.752857 0.383855
0.36448 6.19515 5.69964 -1.663335 -0.596080 0.383678
0.45768 8.23157 5.88823 -1.247978 0.101385 -0.048821
0.45868 7.59722 3.74617 -0.236501 -0.274495 -0.303714
6.59904 8.30065 5.80224 -0.256983 0.394959 -0.556080
6.50650 8.02906 3.57041 0.468373 -0.499617 0.788789
8.69018 0.66754 2.21163 -0.294005 0.323209 -0.432926
6.79782 1.07926 3.36482 0.692419 1.285718 -0.117785
1.22513 0.72083 4.42186 -0.487069 0.109730 -0.739296
8.33297 1.12702 5.66372 0.562415 0.078479 -1.578643
2.04575 5.84941 8.77735 0.728917 0.186521 0.242401
3.05075 2.58231 5.62255 -0.205719 -0.116562 0.203584
1.19772 5.45212 6.98841 -0.318182 -0.242191 0.219163
8.24343 2.39934 3.23113 0.271157 -0.023541 -0.315914
-----------------------------------------------------------------------------------
total drift: 0.004242 -0.001135 0.008150
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -308.6017239288 eV
energy without entropy= -308.6135340171 energy(sigma->0) = -308.60566062
d Force = 0.8458134E-01[-0.319E-02, 0.172E+00] d Energy = 0.8354872E-01 0.103E-02
d Force = 0.1321978E+03[ 0.131E+03, 0.133E+03] d Ewald = 0.1321950E+03 0.280E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.1071190E-01 (-0.4417211E+02)
number of electron 338.0000012 magnetization
augmentation part 48.4992785 magnetization
free energy = -0.308612442966E+03 energy without entropy= -0.308627080348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.9888307E+00 (-0.1112481E+01)
number of electron 338.0000012 magnetization
augmentation part 48.5679875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8379
0.8379
free energy = -0.309601273648E+03 energy without entropy= -0.309617445476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.1119033E-01 (-0.1568653E-01)
number of electron 338.0000012 magnetization
augmentation part 48.5090278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
1.0092 1.8065
free energy = -0.309590083321E+03 energy without entropy= -0.309608173913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.6613360E-02 (-0.9117311E-02)
number of electron 338.0000011 magnetization
augmentation part 48.4796692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.2395 0.8158 0.8158
free energy = -0.309596696681E+03 energy without entropy= -0.309619106469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 5) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.7716804E-03 (-0.1974090E-02)
number of electron 338.0000011 magnetization
augmentation part 48.4857485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3308
2.4633 0.9857 0.9857 0.8886
free energy = -0.309597468362E+03 energy without entropy= -0.309621955927E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 6) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1389888E-02 (-0.8289019E-03)
number of electron 338.0000011 magnetization
augmentation part 48.4856822 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
2.4680 1.0605 1.0605 0.9838 0.9838
free energy = -0.309596078474E+03 energy without entropy= -0.309622367311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 7) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.4633210E-03 (-0.1807161E-03)
number of electron 338.0000011 magnetization
augmentation part 48.4919709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
2.4769 1.0727 1.0727 1.1692 1.1692 0.8244
free energy = -0.309595615153E+03 energy without entropy= -0.309622792796E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 8) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.2145846E-03 (-0.6125519E-04)
number of electron 338.0000011 magnetization
augmentation part 48.4906473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
2.5021 1.8853 1.0567 1.0567 1.0227 0.9394 0.9394
free energy = -0.309595400568E+03 energy without entropy= -0.309622789033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 9) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.4422007E-04 (-0.2265342E-04)
number of electron 338.0000011 magnetization
augmentation part 48.4913637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
2.4800 1.6655 1.2048 1.2048 1.0563 1.0563 1.0611 0.7368
free energy = -0.309595356348E+03 energy without entropy= -0.309622802661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 10) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1926348E-04 (-0.6107653E-05)
number of electron 338.0000011 magnetization
augmentation part 48.4909100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3744
2.5540 2.2550 1.0136 1.0136 1.3705 1.3263 0.9687 0.9687 0.8989
free energy = -0.309595337084E+03 energy without entropy= -0.309622850167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 11) ---------------------------------------
eigenvalue-minimisations : 2433
total energy-change (2. order) : 0.1564067E-04 (-0.2028672E-05)
number of electron 338.0000011 magnetization
augmentation part 48.4908975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
2.4128 2.2871 2.2871 1.0344 1.0344 0.9887 0.9887 0.9079 0.9068 0.9068
free energy = -0.309595321444E+03 energy without entropy= -0.309622895597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 12) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) : 0.5175425E-06 (-0.1796572E-05)
number of electron 338.0000011 magnetization
augmentation part 48.4908975 magnetization
free energy = -0.309595320926E+03 energy without entropy= -0.309622933066E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.5573 2 -57.4472 3 -60.5052 4 -58.6462 5 -58.4779
6 -60.7687 7 -58.9841 8 -58.7776 9 -58.6513 10 -58.7749
11 -59.2086 12 -58.8660 13 -58.8952 14 -59.4703 15 -58.7438
16 -58.8412 17 -57.8314 18 -58.3681 19 -81.6139 20 -81.4707
21 -80.7750 22 -81.2316 23 -81.0690 24 -81.2643 25 -81.5306
26 -81.7425 27 -81.7334 28 -81.5496 29 -81.5022 30 -81.5627
31 -81.9832 32 -82.0087 33 -82.0723 34 -81.4804 35 -81.4222
36 -81.6196 37 -81.5009 38 -81.5513 39 -82.2981 40 -81.9644
41 -81.9110 42 -81.8910 43 -81.5878 44 -81.9597 45 -82.2951
46 -82.8085 47 -81.3434 48 -81.7373 49 -81.8598 50 -81.6001
51 -81.1161 52 -80.9906 53 -81.1753 54 -81.6621 55 -77.3867
56 -77.6966 57 -38.7093 58 -38.1521
E-fermi : -2.3064 XC(G=0): -7.8148 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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166 -2.9193 2.00013
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168 -2.5390 2.06965
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204 8.3647 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -28.3271 2.00000
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164 -3.1833 2.00000
165 -2.9838 2.00002
166 -2.9050 2.00019
167 -2.7830 2.00384
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1405.45403 -328.21971 -6566.46417 -40.59696 135.65338 -39.28795
Hartree 9772.89684 8037.61103 2396.21052 -27.99525 24.66468 -48.23642
E(xc) -1779.54469 -1778.72298 -1779.52247 -0.17174 0.55690 0.05486
Local -16386.44215-12916.33860 -1014.70752 74.51552 -117.77116 96.65173
n-local -1556.21730 -1557.65060 -1550.17230 -0.67729 1.34211 0.80333
augment 647.46547 651.10308 643.96814 -1.48685 -6.13278 -0.70545
Kinetic 7302.53354 7296.02344 7242.98523 -4.34490 -40.66317 -7.90433
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.0272341 9.6871729 -21.8210701 -0.7574559 -2.3500285 1.3757673
in kB 26.0871850 21.0115699 -47.3301083 -1.6429291 -5.0972342 2.9840522
external PRESSURE = -0.0771178 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.233E+03 0.419E+03 -.317E+03 0.264E+03 -.468E+03 0.320E+03 -.302E+02 0.499E+02 -.246E+01 0.109E-01 -.214E-02 0.388E-02
-.110E+03 0.104E+03 -.381E+03 0.125E+03 -.795E+02 0.422E+03 -.158E+02 -.251E+02 -.421E+02 0.112E-01 0.828E-02 0.495E-02
-.461E+02 0.219E+03 0.427E+03 0.466E+02 -.270E+03 -.457E+03 0.118E+00 0.499E+02 0.301E+02 0.874E-02 0.560E-03 -.213E-02
0.149E+03 0.108E+02 0.529E+03 -.178E+03 0.149E+02 -.561E+03 0.292E+02 -.263E+02 0.320E+02 0.440E-02 0.499E-02 -.247E-02
0.360E+03 0.352E+03 -.463E+03 -.406E+03 -.379E+03 0.475E+03 0.458E+02 0.271E+02 -.119E+02 -.749E-02 0.439E-02 -.228E-02
-.329E+02 0.892E+02 -.542E+03 0.630E+02 -.892E+02 0.589E+03 -.299E+02 -.376E-01 -.471E+02 0.478E-02 0.507E-02 -.251E-02
0.377E+02 0.478E+03 -.490E+03 -.332E+02 -.524E+03 0.518E+03 -.459E+01 0.464E+02 -.288E+02 0.321E-02 -.380E-03 -.968E-04
0.324E+03 0.218E+03 0.123E+03 -.365E+03 -.226E+03 -.161E+03 0.412E+02 0.818E+01 0.388E+02 -.607E-02 0.342E-02 0.916E-03
0.167E+03 -.462E+03 -.437E+03 -.175E+03 0.521E+03 0.450E+03 0.738E+01 -.591E+02 -.134E+02 -.269E-04 -.376E-02 0.568E-03
-.121E+03 -.260E+03 -.501E+03 0.162E+03 0.251E+03 0.534E+03 -.412E+02 0.932E+01 -.332E+02 0.105E-01 -.167E-02 0.157E-03
0.229E+03 -.348E+03 -.542E+03 -.259E+03 0.371E+03 0.586E+03 0.297E+02 -.235E+02 -.440E+02 -.804E-02 0.226E-04 -.132E-02
0.251E+03 -.223E+02 -.536E+01 -.287E+03 0.666E+01 -.407E+02 0.356E+02 0.152E+02 0.459E+02 -.763E-02 0.200E-02 0.695E-03
0.143E+03 0.872E+02 0.648E+03 -.127E+03 -.102E+03 -.698E+03 -.161E+02 0.143E+02 0.502E+02 0.108E-02 -.154E-02 0.220E-02
0.406E+03 -.344E+02 0.316E+03 -.461E+03 0.110E+02 -.313E+03 0.549E+02 0.239E+02 -.310E+01 -.738E-02 -.876E-03 0.270E-02
0.140E+03 0.186E+03 0.112E+03 -.147E+03 -.232E+03 -.114E+03 0.632E+01 0.482E+02 0.307E+01 0.900E-03 0.405E-02 0.202E-02
-.245E+03 -.161E+03 0.568E+02 0.301E+03 0.173E+03 -.724E+02 -.566E+02 -.119E+02 0.156E+02 0.693E-02 -.250E-02 0.436E-02
-.255E+03 -.120E+03 -.315E+03 0.283E+03 0.120E+03 0.358E+03 -.289E+02 0.350E-01 -.423E+02 0.745E-02 -.476E-02 0.362E-02
-.298E+03 0.930E+01 0.576E+03 0.332E+03 -.373E+02 -.615E+03 -.335E+02 0.278E+02 0.387E+02 0.839E-02 -.565E-02 -.390E-03
0.412E+03 -.180E+03 -.217E+03 -.439E+03 0.202E+03 0.259E+03 0.269E+02 -.215E+02 -.428E+02 -.580E-02 -.418E-02 0.233E-02
0.446E+03 -.693E+02 0.552E+03 -.476E+03 0.801E+02 -.596E+03 0.305E+02 -.112E+02 0.454E+02 -.576E-02 -.554E-02 0.183E-02
-.111E+03 0.107E+03 0.506E+03 0.130E+03 -.131E+03 -.550E+03 -.196E+02 0.245E+02 0.435E+02 0.668E-02 -.127E-02 -.772E-03
0.456E+03 -.990E+02 0.366E+03 -.508E+03 0.926E+02 -.364E+03 0.526E+02 0.737E+01 -.115E+01 -.322E-02 -.247E-03 0.214E-02
-.482E+03 0.954E+02 0.374E+03 0.536E+03 -.943E+02 -.376E+03 -.540E+02 -.904E+00 0.208E+01 0.860E-02 -.178E-03 0.143E-02
0.192E+03 0.159E+02 -.109E+03 -.213E+03 0.699E+00 0.152E+03 0.216E+02 -.163E+02 -.444E+02 0.409E-02 0.242E-03 0.220E-02
-.353E+02 -.378E+03 -.244E+03 0.141E+02 0.413E+03 0.251E+03 0.218E+02 -.347E+02 -.711E+01 0.364E-02 -.865E-03 -.132E-02
-.204E+02 0.192E+03 0.149E+03 -.168E+02 -.204E+03 -.164E+03 0.370E+02 0.112E+02 0.155E+02 0.109E-02 0.223E-02 0.260E-02
0.119E+02 -.735E+01 -.682E+01 -.182E+02 0.557E+01 0.449E+01 0.631E+01 0.153E+01 0.247E+01 0.205E-02 0.369E-03 0.102E-02
0.232E+02 -.544E+02 0.586E+02 -.224E+02 0.607E+02 -.592E+02 -.438E+00 -.628E+01 0.425E+00 0.675E-03 0.695E-03 0.782E-04
-----------------------------------------------------------------------------------------------
0.381E+02 -.885E+02 -.589E+01 0.743E-12 0.831E-12 -.632E-12 -.381E+02 0.885E+02 0.584E+01 0.591E-01 0.292E-01 0.480E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.26372 4.74863 6.94973 0.454786 0.182478 0.599321
2.14143 5.70955 7.39876 0.456293 -0.032038 0.017197
2.51740 5.13336 0.79992 0.038637 0.170923 0.502390
2.30183 4.43916 4.64630 0.245206 0.109785 -0.134623
3.35842 3.94114 5.58009 -0.188070 -0.113991 -0.064191
3.90177 1.55537 6.03837 0.038848 0.043316 -0.079758
0.42090 3.04751 6.80516 -0.284262 0.627730 0.544456
0.90701 3.84208 5.02721 -0.504110 -0.061770 -0.268707
7.36324 3.85665 8.49503 0.235102 -0.368061 0.245398
7.94784 2.79646 7.40078 0.473299 0.279736 0.100184
7.83216 6.39800 7.56933 0.648994 -1.333007 0.293718
6.85320 5.32292 8.09404 0.917563 -0.508537 0.219945
7.20784 6.33139 4.80218 -0.211063 0.611570 -0.607781
8.09414 5.97208 6.01745 -0.475867 -1.823573 0.435762
8.75785 8.25277 4.66021 -0.300904 0.613729 -0.179270
7.22830 7.80356 4.68519 -0.614722 -0.178357 0.277598
8.16563 1.33316 3.27976 -0.362457 0.104665 -0.710751
8.88362 0.66645 4.44681 0.119727 0.098883 -0.166668
3.39779 3.73680 7.86089 0.443002 0.472897 0.123035
4.25228 5.67613 7.03848 -0.684386 -0.117766 -0.335375
2.40956 6.96652 6.92280 0.072407 0.286183 0.263339
1.96806 3.89645 0.92999 -0.189838 0.393393 0.291901
2.13552 5.91983 1.86172 0.365482 -0.500086 -0.397084
3.86033 4.93384 0.83574 -0.105467 0.611351 0.517907
2.49728 3.97542 3.37874 0.588824 0.108297 0.432099
2.41842 5.79836 4.62941 -0.249287 -0.219983 -0.300022
4.56332 4.13864 5.03663 0.789948 0.072457 -0.294412
5.04434 1.59837 5.35088 0.512639 -0.289606 -0.367794
3.26463 0.40917 5.76097 0.016596 -0.101004 -0.045589
4.17940 1.55930 7.34698 0.237369 -0.219113 0.402595
1.12084 1.91503 6.85786 -0.046084 0.092755 0.141925
0.85784 3.80775 7.86666 0.171261 -0.713284 -0.633750
0.85055 2.71059 4.37405 0.621696 -0.624499 -0.182235
0.08393 4.59194 4.19798 0.474696 -0.691844 0.305012
6.19753 3.19972 8.77672 -0.619837 0.168899 0.588622
8.09196 3.86400 0.59299 0.171631 0.055720 0.235706
8.07536 1.64907 8.13352 -0.104563 0.015200 -0.039394
6.97387 2.63405 6.48734 -0.353160 -0.149796 0.393441
7.62656 7.67782 7.83513 -0.971695 0.348162 -0.044478
-0.11517 6.08712 8.34228 0.012504 0.463176 -0.417663
6.17692 5.86937 0.07485 -0.474296 0.011677 0.590386
6.10049 4.98697 7.06548 -0.665633 -0.499399 -0.227789
7.65318 5.97000 3.55614 -0.248926 -0.551660 0.011111
5.98021 5.82710 4.90785 -0.191924 0.478003 0.000861
7.98723 4.58057 6.06711 -0.509961 1.479192 0.213691
0.32527 6.17895 5.70844 0.099633 -0.248708 0.001434
0.41097 8.22767 5.88399 -1.130676 0.177704 -0.004717
0.45309 7.58367 3.75033 -0.354345 -0.211083 -0.282891
6.57792 8.30950 5.78309 -0.049725 0.424522 -0.662712
6.49860 8.05218 3.54897 0.487747 -0.391823 0.633706
8.67171 0.68315 2.18447 -0.242281 0.224177 -0.577853
6.80416 1.13024 3.35699 0.462908 1.006252 -0.100185
1.22064 0.69427 4.36890 -0.147812 0.239060 -0.566900
8.34100 1.15947 5.61221 0.391632 0.211771 -1.108353
2.07066 5.85028 8.78648 0.649032 0.274043 0.124470
3.07923 2.58208 5.62726 -0.228864 -0.247423 0.396119
1.19144 5.46317 7.01655 -0.073916 -0.248432 0.141385
8.26027 2.41663 3.20586 0.386670 -0.012859 -0.243771
-----------------------------------------------------------------------------------
total drift: -0.011843 0.000775 0.003299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -309.5953209263 eV
energy without entropy= -309.6229330660 energy(sigma->0) = -309.60452497
d Force = 0.9839025E+00[ 0.658E+00, 0.131E+01] d Energy = 0.9935970E+00-0.969E-02
d Force = 0.2207655E+03[ 0.217E+03, 0.225E+03] d Ewald = 0.2207781E+03-0.126E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.993597 1 .order -0.983903 -1.309736 -0.658069
(g-gl).g = 0.365E+01 g.g = 0.359E+01 gl.gl = 0.376E+01
g(Force) = 0.359E+01 g(Stress)= 0.000E+00 ortho =-0.177E-01
gamma = 0.97169
trial = 0.36612
opt step = 0.68306 (harmonic = 0.73583) maximal distance =0.12735044
next E = -309.886444 (d E = -1.28472)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3960248E+00 (-0.3313233E+02)
number of electron 338.0000014 magnetization
augmentation part 48.5339209 magnetization
free energy = -0.309199296617E+03 energy without entropy= -0.309225416207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.7152735E+00 (-0.8187151E+00)
number of electron 338.0000013 magnetization
augmentation part 48.5894249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
0.8486
free energy = -0.309914570087E+03 energy without entropy= -0.309938483941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.7111307E-02 (-0.1231007E-01)
number of electron 338.0000013 magnetization
augmentation part 48.5451220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4276
1.0080 1.8473
free energy = -0.309907458780E+03 energy without entropy= -0.309931517590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.4776650E-02 (-0.7132847E-02)
number of electron 338.0000013 magnetization
augmentation part 48.5194108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.2533 0.8541 0.7587
free energy = -0.309912235430E+03 energy without entropy= -0.309936308338E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.7846801E-03 (-0.1632677E-02)
number of electron 338.0000013 magnetization
augmentation part 48.5253079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.4363 0.9207 0.9207 0.8663
free energy = -0.309913020110E+03 energy without entropy= -0.309937034379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.7457633E-03 (-0.5355425E-03)
number of electron 338.0000013 magnetization
augmentation part 48.5255151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
2.4687 1.0304 1.0304 0.7581 0.7581
free energy = -0.309912274347E+03 energy without entropy= -0.309936246865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.6836297E-04 (-0.1202060E-03)
number of electron 338.0000013 magnetization
augmentation part 48.5282109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
2.4726 1.0074 1.0074 1.1359 1.1359 0.6688
free energy = -0.309912205984E+03 energy without entropy= -0.309936170994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.4389697E-04 (-0.1220493E-04)
number of electron 338.0000013 magnetization
augmentation part 48.5297661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2761
2.5012 1.6456 1.2362 0.9854 0.9854 0.9462 0.6329
free energy = -0.309912162087E+03 energy without entropy= -0.309936116742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.3973892E-05 (-0.6542379E-05)
number of electron 338.0000013 magnetization
augmentation part 48.5297661 magnetization
free energy = -0.309912158113E+03 energy without entropy= -0.309936111014E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4701 2 -57.3671 3 -60.4181 4 -58.5968 5 -58.4492
6 -60.7865 7 -58.9779 8 -58.8254 9 -58.6863 10 -58.7996
11 -59.1187 12 -58.8559 13 -58.8309 14 -59.4056 15 -58.7997
16 -58.8028 17 -57.8777 18 -58.4530 19 -81.4922 20 -81.3889
21 -80.7410 22 -81.2393 23 -80.9636 24 -81.0640 25 -81.6243
26 -81.7881 27 -81.7069 28 -81.5701 29 -81.5043 30 -81.5753
31 -82.1092 32 -82.0735 33 -82.5449 34 -81.5435 35 -81.3647
36 -81.6959 37 -81.4586 38 -81.7000 39 -82.1213 40 -81.9334
41 -81.7959 42 -81.7924 43 -81.7762 44 -81.8992 45 -82.0764
46 -83.1484 47 -81.4539 48 -81.7718 49 -81.7592 50 -81.6631
51 -81.1601 52 -81.0429 53 -81.3213 54 -81.7966 55 -77.2838
56 -77.7964 57 -38.5191 58 -38.2186
E-fermi : -2.2381 XC(G=0): -7.8183 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.4457 2.00000
2 -28.8819 2.00000
3 -28.4747 2.00000
4 -28.2114 2.00000
5 -28.0654 2.00000
6 -27.9852 2.00000
7 -27.8306 2.00000
8 -27.7623 2.00000
9 -27.7124 2.00000
10 -27.5292 2.00000
11 -27.4120 2.00000
12 -27.1801 2.00000
13 -27.0832 2.00000
14 -27.0534 2.00000
15 -26.8241 2.00000
16 -26.7550 2.00000
17 -26.6052 2.00000
18 -26.5484 2.00000
19 -26.2297 2.00000
20 -26.2048 2.00000
21 -26.0976 2.00000
22 -26.0393 2.00000
23 -25.9897 2.00000
24 -25.9074 2.00000
25 -25.8878 2.00000
26 -25.8358 2.00000
27 -25.7849 2.00000
28 -25.7327 2.00000
29 -25.6688 2.00000
30 -25.6093 2.00000
31 -25.5582 2.00000
32 -25.5139 2.00000
33 -25.4105 2.00000
34 -25.2970 2.00000
35 -25.1414 2.00000
36 -25.1235 2.00000
37 -23.0739 2.00000
38 -22.4518 2.00000
39 -16.5031 2.00000
40 -16.2119 2.00000
41 -15.6217 2.00000
42 -15.2646 2.00000
43 -14.8769 2.00000
44 -14.6537 2.00000
45 -13.9936 2.00000
46 -13.6008 2.00000
47 -13.2940 2.00000
48 -13.2304 2.00000
49 -13.1564 2.00000
50 -12.4131 2.00000
51 -12.1552 2.00000
52 -11.9290 2.00000
53 -11.6498 2.00000
54 -11.4108 2.00000
55 -11.2794 2.00000
56 -11.1681 2.00000
57 -11.0362 2.00000
58 -10.9773 2.00000
59 -10.8113 2.00000
60 -10.7689 2.00000
61 -10.5756 2.00000
62 -10.5090 2.00000
63 -10.3095 2.00000
64 -10.2261 2.00000
65 -10.1736 2.00000
66 -10.0561 2.00000
67 -10.0298 2.00000
68 -9.9216 2.00000
69 -9.8977 2.00000
70 -9.8291 2.00000
71 -9.7422 2.00000
72 -9.6570 2.00000
73 -9.5589 2.00000
74 -9.5173 2.00000
75 -9.4910 2.00000
76 -9.4012 2.00000
77 -9.3269 2.00000
78 -9.3141 2.00000
79 -9.1969 2.00000
80 -9.1848 2.00000
81 -9.1480 2.00000
82 -9.0475 2.00000
83 -9.0273 2.00000
84 -8.9274 2.00000
85 -8.7098 2.00000
86 -8.6509 2.00000
87 -8.6257 2.00000
88 -8.6048 2.00000
89 -8.5137 2.00000
90 -8.4177 2.00000
91 -8.2455 2.00000
92 -8.1440 2.00000
93 -7.9714 2.00000
94 -7.6005 2.00000
95 -7.3617 2.00000
96 -7.1849 2.00000
97 -7.1439 2.00000
98 -7.0669 2.00000
99 -6.8460 2.00000
100 -6.8035 2.00000
101 -6.6234 2.00000
102 -6.5914 2.00000
103 -6.5224 2.00000
104 -6.4011 2.00000
105 -6.3157 2.00000
106 -6.2793 2.00000
107 -6.2163 2.00000
108 -6.1902 2.00000
109 -6.1142 2.00000
110 -6.0462 2.00000
111 -6.0272 2.00000
112 -5.9745 2.00000
113 -5.9554 2.00000
114 -5.8950 2.00000
115 -5.8774 2.00000
116 -5.8551 2.00000
117 -5.7946 2.00000
118 -5.6951 2.00000
119 -5.6831 2.00000
120 -5.6345 2.00000
121 -5.5784 2.00000
122 -5.5193 2.00000
123 -5.4836 2.00000
124 -5.4672 2.00000
125 -5.4525 2.00000
126 -5.3767 2.00000
127 -5.3685 2.00000
128 -5.3103 2.00000
129 -5.2374 2.00000
130 -5.1879 2.00000
131 -5.1574 2.00000
132 -5.1197 2.00000
133 -5.1060 2.00000
134 -5.0517 2.00000
135 -4.9875 2.00000
136 -4.9429 2.00000
137 -4.9183 2.00000
138 -4.8769 2.00000
139 -4.8655 2.00000
140 -4.8201 2.00000
141 -4.7614 2.00000
142 -4.7392 2.00000
143 -4.7014 2.00000
144 -4.6568 2.00000
145 -4.5865 2.00000
146 -4.5635 2.00000
147 -4.5292 2.00000
148 -4.4720 2.00000
149 -4.4617 2.00000
150 -4.4435 2.00000
151 -4.3590 2.00000
152 -4.3218 2.00000
153 -4.3136 2.00000
154 -4.1504 2.00000
155 -4.1208 2.00000
156 -4.0010 2.00000
157 -3.9659 2.00000
158 -3.9064 2.00000
159 -3.8403 2.00000
160 -3.6916 2.00000
161 -3.6689 2.00000
162 -3.6309 2.00000
163 -3.3042 2.00000
164 -3.1164 2.00000
165 -2.9527 2.00001
166 -2.9197 2.00002
167 -2.8206 2.00030
168 -2.4257 2.03481
169 -2.3867 1.94803
170 2.2316 -0.00000
171 3.4365 0.00000
172 3.8070 0.00000
173 4.3677 0.00000
174 4.3856 0.00000
175 4.5667 0.00000
176 4.6076 0.00000
177 5.0117 0.00000
178 5.2277 0.00000
179 5.3553 0.00000
180 5.5625 0.00000
181 5.6063 0.00000
182 5.7694 0.00000
183 6.0490 0.00000
184 6.1481 0.00000
185 6.3134 0.00000
186 6.4156 0.00000
187 6.7344 0.00000
188 6.8956 0.00000
189 6.9729 0.00000
190 7.1010 0.00000
191 7.1693 0.00000
192 7.3313 0.00000
193 7.4155 0.00000
194 7.4368 0.00000
195 7.6084 0.00000
196 7.6817 0.00000
197 7.7445 0.00000
198 7.8770 0.00000
199 7.9605 0.00000
200 8.0949 0.00000
201 8.1122 0.00000
202 8.2027 0.00000
203 8.3195 0.00000
204 8.4065 0.00000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.213 13.582 -0.001 0.006 0.008 0.003 -0.017 -0.025
13.582 18.061 -0.001 0.007 0.011 0.004 -0.022 -0.032
-0.001 -0.001 -4.376 0.007 -0.007 8.574 -0.013 0.014
0.006 0.007 0.007 -4.368 -0.002 -0.013 8.561 0.004
0.008 0.011 -0.007 -0.002 -4.368 0.014 0.004 8.560
0.003 0.004 8.574 -0.013 0.014 -18.940 0.027 -0.028
-0.017 -0.022 -0.013 8.561 0.004 0.027 -18.915 -0.010
-0.025 -0.032 0.014 0.004 8.560 -0.028 -0.010 -18.914
total augmentation occupancy for first ion, spin component: 1
7.390 -3.450 0.067 0.246 0.236 0.010 0.057 0.063
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0.067 -0.023 1.467 0.127 -0.106 0.148 -0.003 0.007
0.246 -0.244 0.127 1.442 -0.075 -0.003 0.122 -0.003
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0.057 -0.040 -0.003 0.122 -0.003 -0.002 0.013 -0.000
0.063 -0.046 0.007 -0.003 0.123 0.003 -0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1301.86713 -488.03718 -6487.24045 -48.14400 114.45096 -76.79317
Hartree 9668.99085 7871.22552 2476.93769 -28.61809 -1.02903 -70.87068
E(xc) -1779.78697 -1778.99698 -1779.84677 -0.22183 0.59188 -0.01154
Local -16177.18925-12586.77587 -1176.88584 80.09180 -69.29057 153.70797
n-local -1557.25833 -1558.19978 -1550.94052 -0.86654 0.90412 0.83260
augment 647.63768 651.14685 644.47058 -1.00373 -6.14302 -0.39180
Kinetic 7303.14097 7294.46252 7246.53630 0.03389 -40.43094 -6.09605
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 13.2835702 10.7065747 -21.0875000 1.2714909 -0.9466150 0.3773300
in kB 28.8121899 23.2226622 -45.7389878 2.7578759 -2.0532168 0.8184323
external PRESSURE = 2.0986214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.460E+01 -.270E+02 0.250E+01 -.128E+02 0.279E+02 -.816E+01 0.873E+01 -.103E+01 0.635E+01 -.253E-02 0.173E-03 -.607E-02
-.273E+02 -.763E+02 -.685E+02 0.216E+02 0.681E+02 0.626E+02 0.598E+01 0.779E+01 0.577E+01 -.293E-02 0.494E-03 -.556E-02
-.585E+02 -.801E+02 -.103E+03 0.591E+02 0.804E+02 0.102E+03 -.166E+00 0.520E-01 0.124E+01 -.598E-02 -.702E-03 0.214E-02
-.796E+02 0.245E+01 0.863E+02 0.787E+02 -.817E+01 -.780E+02 0.722E+00 0.562E+01 -.758E+01 -.293E-02 -.766E-02 -.190E-02
-.337E+02 -.715E+01 0.387E+02 0.275E+02 0.133E+02 -.364E+02 0.536E+01 -.550E+01 -.323E+01 -.563E-03 -.200E-02 -.425E-02
-.267E+02 0.126E+03 -.248E+01 0.265E+02 -.125E+03 0.256E+01 0.308E+00 -.111E+01 -.904E-01 0.123E-02 -.175E-02 -.694E-02
0.171E+02 0.485E+02 0.190E+00 -.270E+02 -.445E+02 -.881E+01 0.913E+01 -.330E+01 0.900E+01 0.158E-02 -.566E-02 -.514E-02
-.359E+02 -.762E+01 -.339E+02 0.410E+02 0.141E+02 0.463E+02 -.499E+01 -.454E+01 -.114E+02 -.116E-02 -.852E-02 -.482E-02
0.138E+02 0.255E+02 -.150E+03 -.107E+02 -.220E+02 0.141E+03 -.305E+01 -.417E+01 0.941E+01 0.643E-02 -.373E-02 0.238E-02
-.135E+02 0.725E+02 -.131E+03 0.203E+02 -.640E+02 0.132E+03 -.576E+01 -.820E+01 -.134E+01 0.465E-02 -.616E-02 -.424E-02
0.914E+02 -.127E+03 -.115E+03 -.964E+02 0.121E+03 0.110E+03 0.621E+01 0.621E+01 0.492E+01 0.384E-02 0.456E-02 -.460E-02
0.628E+01 -.882E+02 -.214E+03 0.364E+01 0.867E+02 0.215E+03 -.967E+01 0.115E+01 -.864E+00 0.473E-02 0.492E-03 -.985E-04
0.100E+03 -.443E+02 0.887E+02 -.969E+02 0.507E+02 -.833E+02 -.358E+01 -.514E+01 -.527E+01 0.107E-02 0.332E-02 -.792E-03
0.138E+03 -.129E+03 -.377E+02 -.150E+03 0.135E+03 0.406E+02 0.896E+01 -.751E+01 -.154E+01 -.312E-03 0.210E-02 -.541E-02
0.548E+02 -.296E+02 0.130E+03 -.622E+02 0.348E+02 -.132E+03 0.705E+01 -.498E+01 0.160E+01 0.340E-02 0.646E-02 -.538E-02
0.840E+02 -.614E+02 0.111E+03 -.778E+02 0.559E+02 -.110E+03 -.704E+01 0.501E+01 -.731E-01 0.499E-02 0.612E-02 -.516E-02
0.306E+02 -.112E+03 0.187E+03 -.256E+02 0.120E+03 -.182E+03 -.530E+01 -.831E+01 -.534E+01 0.587E-02 -.893E-03 0.206E-02
0.246E+02 -.782E+01 0.198E+03 -.302E+02 0.495E+01 -.206E+03 0.549E+01 0.326E+01 0.763E+01 0.432E-02 0.852E-03 -.568E-02
-.125E+03 0.330E+03 -.390E+03 0.132E+03 -.369E+03 0.426E+03 -.603E+01 0.401E+02 -.353E+02 -.864E-02 -.776E-02 -.860E-02
-.136E+03 -.428E+03 -.109E+03 0.176E+03 0.466E+03 0.111E+03 -.405E+02 -.379E+02 -.276E+01 -.651E-02 -.383E-02 -.109E-01
-.211E+03 -.531E+03 -.109E+03 0.222E+03 0.581E+03 0.911E+02 -.108E+02 -.494E+02 0.180E+02 -.984E-02 0.618E-02 -.118E-01
0.294E+02 0.445E+03 -.211E+03 -.507E+02 -.496E+03 0.217E+03 0.209E+02 0.513E+02 -.610E+01 -.134E-01 -.127E-01 0.695E-02
-.409E+02 -.434E+03 -.151E+03 0.267E+02 0.465E+03 0.191E+03 0.144E+02 -.316E+02 -.406E+02 -.149E-01 0.446E-04 0.104E-01
-.392E+03 -.366E+02 -.284E+03 0.446E+03 0.283E+02 0.288E+03 -.538E+02 0.893E+01 -.355E+01 -.761E-02 -.666E-02 -.677E-03
-.260E+03 0.192E+03 0.487E+03 0.268E+03 -.211E+03 -.540E+03 -.760E+01 0.186E+02 0.531E+02 -.115E-01 -.122E-01 0.503E-02
-.262E+03 -.441E+03 0.288E+03 0.265E+03 0.498E+03 -.291E+03 -.327E+01 -.569E+02 0.367E+01 -.591E-02 0.369E-02 0.127E-02
-.258E+03 0.232E+02 0.426E+03 0.311E+03 -.140E+02 -.451E+03 -.515E+02 -.920E+01 0.256E+02 0.792E-03 -.725E-02 -.183E-02
-.150E+03 0.168E+03 0.326E+03 0.200E+03 -.168E+03 -.356E+03 -.503E+02 -.297E+00 0.303E+02 0.961E-03 -.387E-03 -.938E-02
-.260E+02 0.404E+03 0.886E+02 -.248E+01 -.454E+03 -.101E+03 0.284E+02 0.499E+02 0.124E+02 -.996E-02 0.311E-02 -.109E-01
-.752E+02 0.322E+03 -.584E+03 0.873E+02 -.322E+03 0.642E+03 -.119E+02 0.431E+00 -.574E+02 -.712E-02 0.950E-03 -.121E-01
-.234E+03 0.416E+03 -.316E+03 0.264E+03 -.467E+03 0.318E+03 -.298E+02 0.510E+02 -.153E+01 -.111E-03 -.755E-02 -.830E-02
-.114E+03 0.101E+03 -.378E+03 0.130E+03 -.757E+02 0.419E+03 -.159E+02 -.259E+02 -.418E+02 0.609E-03 -.825E-02 -.282E-02
-.564E+02 0.236E+03 0.419E+03 0.589E+02 -.293E+03 -.453E+03 -.215E+01 0.546E+02 0.324E+02 -.815E-02 -.181E-01 -.103E-01
0.153E+03 0.392E+01 0.520E+03 -.182E+03 0.229E+02 -.552E+03 0.290E+02 -.274E+02 0.316E+02 -.184E-02 -.718E-02 -.482E-02
0.359E+03 0.347E+03 -.461E+03 -.405E+03 -.374E+03 0.473E+03 0.456E+02 0.263E+02 -.117E+02 0.679E-02 -.706E-02 -.153E-02
-.432E+02 0.852E+02 -.530E+03 0.731E+02 -.858E+02 0.578E+03 -.296E+02 0.710E+00 -.476E+02 0.108E-01 -.711E-02 0.109E-01
0.294E+02 0.473E+03 -.475E+03 -.250E+02 -.519E+03 0.504E+03 -.452E+01 0.456E+02 -.285E+02 0.119E-01 -.232E-02 -.277E-02
0.312E+03 0.223E+03 0.117E+03 -.355E+03 -.231E+03 -.156E+03 0.428E+02 0.774E+01 0.390E+02 0.550E-02 -.906E-02 -.169E-01
0.168E+03 -.451E+03 -.429E+03 -.176E+03 0.508E+03 0.442E+03 0.754E+01 -.572E+02 -.129E+02 0.158E-01 0.267E-02 -.106E-01
-.129E+03 -.261E+03 -.493E+03 0.171E+03 0.253E+03 0.524E+03 -.423E+02 0.811E+01 -.316E+02 0.139E-02 0.408E-03 -.127E-02
0.222E+03 -.344E+03 -.532E+03 -.252E+03 0.367E+03 0.575E+03 0.302E+02 -.227E+02 -.428E+02 0.109E-01 -.292E-02 -.111E-02
0.249E+03 -.232E+02 -.587E+01 -.284E+03 0.780E+01 -.397E+02 0.347E+02 0.150E+02 0.456E+02 0.803E-03 -.132E-02 -.109E-01
0.135E+03 0.926E+02 0.650E+03 -.117E+03 -.109E+03 -.704E+03 -.177E+02 0.155E+02 0.525E+02 0.930E-02 0.318E-02 -.724E-03
0.406E+03 -.398E+02 0.307E+03 -.462E+03 0.170E+02 -.303E+03 0.554E+02 0.232E+02 -.387E+01 0.432E-02 -.170E-02 -.475E-02
0.135E+03 0.190E+03 0.113E+03 -.142E+03 -.236E+03 -.116E+03 0.711E+01 0.469E+02 0.246E+01 0.715E-02 -.341E-02 -.117E-01
-.261E+03 -.160E+03 0.514E+02 0.325E+03 0.172E+03 -.678E+02 -.621E+02 -.117E+02 0.159E+02 0.305E-02 0.735E-02 -.943E-02
-.252E+03 -.120E+03 -.322E+03 0.279E+03 0.119E+03 0.365E+03 -.281E+02 0.389E+00 -.432E+02 0.517E-02 0.112E-01 -.126E-01
-.299E+03 0.132E+02 0.567E+03 0.332E+03 -.416E+02 -.605E+03 -.339E+02 0.283E+02 0.376E+02 -.701E-03 0.134E-01 0.114E-02
0.403E+03 -.174E+03 -.216E+03 -.430E+03 0.195E+03 0.257E+03 0.269E+02 -.204E+02 -.424E+02 0.970E-02 0.915E-02 -.137E-01
0.442E+03 -.687E+02 0.552E+03 -.472E+03 0.797E+02 -.597E+03 0.310E+02 -.113E+02 0.456E+02 0.108E-01 0.109E-01 0.558E-02
-.109E+03 0.114E+03 0.500E+03 0.128E+03 -.138E+03 -.545E+03 -.190E+02 0.247E+02 0.440E+02 0.905E-02 0.350E-02 0.127E-01
0.454E+03 -.975E+02 0.358E+03 -.506E+03 0.921E+02 -.357E+03 0.530E+02 0.612E+01 -.166E+01 0.108E-01 -.639E-03 0.689E-02
-.487E+03 0.977E+02 0.373E+03 0.542E+03 -.976E+02 -.377E+03 -.546E+02 0.288E+00 0.339E+01 -.339E-02 0.389E-02 -.369E-02
0.190E+03 0.675E+01 -.105E+03 -.212E+03 0.113E+02 0.149E+03 0.221E+02 -.178E+02 -.442E+02 0.603E-02 -.332E-02 -.130E-01
-.323E+02 -.372E+03 -.236E+03 0.118E+02 0.407E+03 0.242E+03 0.211E+02 -.347E+02 -.634E+01 -.981E-02 0.350E-03 -.440E-02
-.130E+02 0.191E+03 0.140E+03 -.244E+02 -.203E+03 -.156E+03 0.371E+02 0.113E+02 0.160E+02 -.687E-02 -.709E-02 -.791E-02
0.120E+02 -.781E+01 -.705E+01 -.181E+02 0.614E+01 0.493E+01 0.630E+01 0.148E+01 0.228E+01 0.155E-03 0.301E-04 -.951E-03
0.212E+02 -.543E+02 0.573E+02 -.203E+02 0.606E+02 -.580E+02 -.453E+00 -.625E+01 0.461E+00 0.122E-02 -.165E-02 0.741E-03
-----------------------------------------------------------------------------------------------
0.435E+02 -.912E+02 -.149E+02 -.817E-13 0.846E-12 -.753E-12 -.436E+02 0.913E+02 0.151E+02 0.424E-01 -.720E-01 -.218E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.27661 4.76277 6.94990 0.490423 -0.040762 0.676943
2.15058 5.71526 7.40444 0.259769 -0.341612 -0.169623
2.52423 5.14290 0.81468 0.415151 0.327165 0.630129
2.32514 4.42552 4.63363 -0.166981 -0.119882 0.693854
3.38435 3.93020 5.60074 -0.826838 0.620855 -0.897084
3.91734 1.55144 6.03595 0.055626 -0.135446 -0.019950
0.41525 3.03802 6.81125 -0.820035 0.696939 0.379996
0.91048 3.80246 5.00067 0.121395 1.977707 0.922481
7.36801 3.85399 8.51510 -0.012343 -0.603592 0.283850
7.92059 2.78582 7.41643 1.018657 0.278206 0.356303
7.80726 6.39401 7.58620 1.284787 -0.550452 -0.117279
6.86400 5.30848 8.11288 0.255891 -0.340348 0.233447
7.19509 6.33631 4.78884 -0.133677 1.276372 0.189113
8.10141 5.97736 5.99757 -2.910640 -2.031073 1.362300
8.74114 8.26032 4.64589 -0.295259 0.319413 -0.166155
7.21965 7.82050 4.66146 -0.836448 -0.537594 0.708640
8.17094 1.34854 3.26050 -0.279281 0.052579 -0.687282
8.88822 0.66396 4.42331 -0.104334 0.393352 -0.612612
3.41899 3.74942 7.86697 0.438707 0.522878 0.264063
4.26489 5.68987 7.02324 -0.585376 -0.124393 -0.338446
2.42779 6.96576 6.93099 -0.041198 0.514056 0.142354
1.98824 3.90797 0.95649 -0.440961 0.216331 0.148540
2.14513 5.94025 1.87287 0.197521 -0.496754 -0.400962
3.87152 4.94243 0.89483 -0.159086 0.604798 0.256268
2.51708 3.96020 3.37895 0.801011 0.008402 0.129312
2.39370 5.77527 4.61283 -0.075935 0.132769 -0.226191
4.57177 4.14313 5.02971 1.083703 -0.017293 -0.201819
5.06021 1.57223 5.34986 0.506943 -0.163513 -0.410116
3.26441 0.41770 5.74960 -0.055024 -0.228962 -0.019422
4.19382 1.54885 7.34351 0.232808 -0.202365 0.455475
1.09891 1.90439 6.84457 0.250953 -0.089806 0.312958
0.85428 3.80568 7.86334 0.219650 -0.814977 -0.607161
0.89981 2.70508 4.37510 0.354847 -2.613195 -1.155394
0.09747 4.56651 4.18188 0.191702 -0.624431 0.201442
6.19070 3.20511 8.79405 -0.563795 0.213197 0.638416
8.08769 3.84543 0.61580 0.295286 0.115710 0.208801
8.05150 1.63315 8.15578 -0.081854 0.206398 -0.234632
6.94082 2.63084 6.52369 -0.310393 -0.317165 0.123240
7.58741 7.68811 7.85810 -0.929189 -0.350026 -0.139224
-0.10705 6.11026 8.32488 -0.177512 0.475632 -0.288359
6.16453 5.84968 0.09540 -0.224923 -0.128233 0.316399
6.11318 4.96568 7.07609 -0.727512 -0.405560 0.042068
7.64446 5.97117 3.57906 0.067355 -0.999292 -0.978460
5.96407 5.85088 4.90655 -0.323963 0.386842 0.078333
7.96928 4.58086 6.05579 -0.311282 1.182734 0.047542
0.29133 6.16493 5.71606 2.202310 0.164973 -0.505770
0.37054 8.22430 5.88031 -1.050316 0.247813 0.003454
0.44825 7.57193 3.75394 -0.474577 -0.143720 -0.251655
6.55963 8.31716 5.76651 0.130182 0.449417 -0.761612
6.49177 8.07219 3.53041 0.499731 -0.307206 0.498310
8.65571 0.69666 2.16095 -0.206680 0.162066 -0.681836
6.80964 1.17437 3.35021 0.301994 0.798383 -0.084167
1.21675 0.67128 4.32305 0.137465 0.388714 -0.428530
8.34794 1.18755 5.56762 0.269382 0.319452 -0.691389
2.09222 5.85103 8.79439 0.569335 0.270532 0.283782
3.10389 2.58189 5.63133 -0.263350 -0.407166 0.524174
1.18601 5.47274 7.04092 0.256337 -0.185549 0.152019
8.27485 2.43160 3.18399 0.479843 -0.003323 -0.188877
-----------------------------------------------------------------------------------
total drift: 0.003972 -0.002441 -0.021195
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -309.9121581129 eV
energy without entropy= -309.9361110138 energy(sigma->0) = -309.92014241
d Force = 0.3138035E+00[ 0.579E-01, 0.570E+00] d Energy = 0.3168372E+00-0.303E-02
d Force = 0.1841718E+03[ 0.181E+03, 0.187E+03] d Ewald = 0.1841808E+03-0.895E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4657963E+00 (-0.5796968E+02)
number of electron 337.9999995 magnetization
augmentation part 48.5219907 magnetization
free energy = -0.309446365798E+03 energy without entropy= -0.309470244566E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1415162E+01 (-0.1598808E+01)
number of electron 337.9999995 magnetization
augmentation part 48.6150124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8054
0.8054
free energy = -0.310861528079E+03 energy without entropy= -0.310885458601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.2519155E-01 (-0.2236997E-01)
number of electron 337.9999995 magnetization
augmentation part 48.5358573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3694
0.9952 1.7436
free energy = -0.310836336531E+03 energy without entropy= -0.310860281967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.4929210E-02 (-0.1453850E-01)
number of electron 337.9999995 magnetization
augmentation part 48.4866087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2689
2.1935 0.8066 0.8066
free energy = -0.310841265742E+03 energy without entropy= -0.310866059322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1943259E-02 (-0.3363839E-02)
number of electron 337.9999995 magnetization
augmentation part 48.4960870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.3969 0.9235 0.9235 0.8596
free energy = -0.310843209001E+03 energy without entropy= -0.310868129867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1310503E-02 (-0.1074817E-02)
number of electron 337.9999995 magnetization
augmentation part 48.4977140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
2.4719 1.0383 1.0383 0.7704 0.7704
free energy = -0.310841898498E+03 energy without entropy= -0.310866886455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.1846858E-03 (-0.3266707E-03)
number of electron 337.9999995 magnetization
augmentation part 48.5024742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2123
2.4470 1.0159 1.0159 1.0982 1.0982 0.5984
free energy = -0.310841713812E+03 energy without entropy= -0.310866730556E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 8) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.7448734E-04 (-0.3194028E-04)
number of electron 337.9999995 magnetization
augmentation part 48.5052904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2314
2.4759 1.3064 1.3064 1.0239 1.0239 0.8732 0.6105
free energy = -0.310841639324E+03 energy without entropy= -0.310866711235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 9) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.9027881E-05 (-0.1189137E-04)
number of electron 337.9999995 magnetization
augmentation part 48.5047204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2584
2.5450 1.7951 1.0341 1.0341 1.1663 0.9434 0.9434 0.6061
free energy = -0.310841630297E+03 energy without entropy= -0.310866794374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 10) ---------------------------------------
eigenvalue-minimisations : 3009
total energy-change (2. order) : 0.6000617E-05 (-0.3394738E-05)
number of electron 337.9999995 magnetization
augmentation part 48.5047204 magnetization
free energy = -0.310841624296E+03 energy without entropy= -0.310866865997E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.5534 2 -57.3853 3 -60.4130 4 -58.6242 5 -58.4514
6 -60.7615 7 -59.1088 8 -58.7548 9 -58.8253 10 -58.8950
11 -59.2083 12 -58.9051 13 -58.8496 14 -59.4016 15 -58.6929
16 -58.8080 17 -57.7938 18 -58.3846 19 -81.5684 20 -81.5491
21 -80.7240 22 -81.2135 23 -81.0770 24 -81.0302 25 -81.5922
26 -81.7861 27 -81.5682 28 -81.4930 29 -81.4635 30 -81.5059
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.589 18.071 -0.001 0.007 0.011 0.002 -0.023 -0.034
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-0.017 -0.023 -0.014 8.568 0.004 0.028 -18.929 -0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1155.96529 -733.33823 -6380.30775 -65.28057 83.70263 -99.67511
Hartree 9523.76760 7631.80824 2578.38346 -21.97612 -26.76350 -89.15382
E(xc) -1779.30193 -1778.49161 -1779.41927 -0.32224 0.59715 -0.03408
Local -15886.96277-12100.23353 -1388.89746 84.16109 -13.67223 194.41851
n-local -1556.19225 -1557.72601 -1550.84930 -0.93806 1.26081 0.11735
augment 647.36289 650.92880 644.79143 -0.29488 -6.22010 -0.05093
Kinetic 7298.01432 7289.73350 7247.21659 6.58837 -40.68672 -3.20465
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 8.5346464 8.5626605 -23.2007967 1.9375904 -1.7819604 2.4172744
in kB 18.5117291 18.5724918 -50.3227484 4.2026520 -3.8650891 5.2430912
external PRESSURE = -4.4128425 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.358E+02 -.853E+02 -.475E+01 -.853E-12 -.767E-12 0.917E-12 -.358E+02 0.853E+02 0.458E+01 -.357E-02 0.733E-02 0.174E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.30019 4.77753 6.96306 0.054837 -0.436819 0.010117
2.16562 5.71499 7.40742 0.162542 0.016846 0.210484
2.53971 5.15967 0.84299 0.509714 0.095365 0.434231
2.34757 4.40823 4.63300 -0.678894 -0.085839 0.561656
3.39701 3.93009 5.60623 -0.055786 0.515452 -0.950699
3.93554 1.54452 6.03291 0.289088 -0.339555 0.076917
0.39331 3.04096 6.82524 -0.605427 -0.317960 -0.344287
0.91664 3.79684 4.98919 0.537309 -0.165606 0.036818
7.37302 3.83949 8.54262 -0.449439 -0.560143 0.389398
7.91017 2.77946 7.44048 0.416147 -0.071618 0.244637
7.80453 6.37906 7.60250 0.448145 0.403868 -0.329903
6.88078 5.28608 8.13806 -0.825029 -0.176661 0.270068
7.17850 6.36620 4.77780 -0.209967 0.035199 0.540319
8.05356 5.94420 6.00184 -0.534781 0.095653 0.726785
8.71710 8.27474 4.62697 -0.285923 -0.287805 -0.066183
7.19410 7.82882 4.64896 0.052420 0.035952 0.485305
8.17142 1.36647 3.22614 0.234549 0.215687 -0.514193
8.89127 0.66877 4.38571 -0.213784 0.452969 -1.109811
3.45070 3.77333 7.87871 0.499559 0.363775 0.496846
4.26752 5.70259 7.00000 0.079354 0.202619 -0.259961
2.44705 6.97478 6.94274 -0.267340 0.254367 0.108593
2.00196 3.92478 0.98847 -0.528087 0.101045 -0.058717
2.15949 5.95317 1.87744 -0.148716 -0.094307 0.110569
3.88077 4.96348 0.96472 0.082882 0.443877 -0.005401
2.55422 3.94361 3.38167 0.821724 -0.037428 0.118243
2.36507 5.75243 4.59025 0.179262 0.404567 -0.083586
4.60185 4.14773 5.01822 0.244693 -0.255393 0.195334
5.08739 1.54036 5.34087 0.043987 -0.021639 -0.171361
3.26310 0.42269 5.73672 0.030701 -0.244067 0.071184
4.21414 1.53348 7.34843 0.204279 -0.206019 0.133148
1.07962 1.89097 6.83596 0.013404 0.276481 0.360647
0.85457 3.78778 7.84804 0.440033 -0.284021 0.010255
0.96078 2.64889 4.35410 0.201607 -0.006377 0.105878
0.11603 4.52657 4.16805 -0.162180 -0.518691 0.087970
6.17238 3.21513 8.82536 -0.148695 0.215417 0.586259
8.08866 3.82723 0.64488 0.351440 0.107834 0.124238
8.02370 1.61961 8.17575 0.125945 0.328933 -0.327259
6.89853 2.62122 6.56602 0.299818 -0.210650 0.143648
7.52654 7.69272 7.88068 -0.637588 -1.292411 -0.392946
-0.10152 6.14482 8.30021 0.281340 0.380800 0.070535
6.14659 5.82557 0.12408 0.330102 -0.365912 -0.260246
6.11318 4.93450 7.08857 -0.388640 -0.125894 0.710975
7.63617 5.95328 3.58550 -0.004063 -0.845277 -0.803608
5.94011 5.88445 4.90662 -0.281088 0.476927 -0.012750
7.94358 4.60388 6.04425 -0.347462 -0.301061 -0.138817
0.29625 6.15268 5.71474 0.236813 -0.232130 -0.025947
0.30594 8.22535 5.87634 -0.896325 0.403112 -0.019915
0.43383 7.55627 3.75307 -0.649815 0.070766 -0.127335
6.54203 8.33421 5.73368 -0.062726 0.564124 -0.254001
6.49384 8.08830 3.51956 0.142515 -0.067631 -0.055890
8.63416 0.71462 2.12202 -0.231675 0.044030 -0.849688
6.82147 1.23821 3.34114 -0.288335 0.361792 -0.118465
1.21511 0.65346 4.26442 0.262994 -0.087334 -0.331529
8.36075 1.22456 5.50533 0.041238 0.525844 -0.086058
2.12685 5.85704 8.80852 0.399876 0.301307 0.001206
3.12595 2.57386 5.64587 -0.158364 0.091524 0.448232
1.18496 5.47970 7.07062 0.460053 -0.126870 0.020059
8.30009 2.44800 3.15632 0.581761 -0.021016 -0.192001
-----------------------------------------------------------------------------------
total drift: 0.005634 -0.002922 0.006319
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -310.8416242959 eV
energy without entropy= -310.8668659967 energy(sigma->0) = -310.85003820
d Force = 0.9345240E+00[ 0.521E+00, 0.135E+01] d Energy = 0.9294662E+00 0.506E-02
d Force = 0.2842757E+03[ 0.279E+03, 0.290E+03] d Ewald = 0.2842705E+03 0.522E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.929466 1 .order -0.934524 -1.347978 -0.521070
(g-gl).g = 0.315E+01 g.g = 0.323E+01 gl.gl = 0.359E+01
g(Force) = 0.323E+01 g(Stress)= 0.000E+00 ortho = 0.183E+00
gamma = 0.87648
trial = 0.39760
opt step = 0.66452 (harmonic = 0.64815) maximal distance =0.11680607
next E = -311.014996 (d E = -1.10284)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4005800E+00 (-0.2615360E+02)
number of electron 337.9999992 magnetization
augmentation part 48.4962209 magnetization
free energy = -0.310441050309E+03 energy without entropy= -0.310466929737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.5720391E+00 (-0.6480526E+00)
number of electron 337.9999992 magnetization
augmentation part 48.5467081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8465
0.8465
free energy = -0.311013089429E+03 energy without entropy= -0.311038592468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.6561035E-02 (-0.8789830E-02)
number of electron 337.9999992 magnetization
augmentation part 48.5048587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4303
0.9972 1.8633
free energy = -0.311006528395E+03 energy without entropy= -0.311033136251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.3873402E-02 (-0.5632624E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4803213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
2.2456 0.8604 0.7391
free energy = -0.311010401796E+03 energy without entropy= -0.311039412026E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.3710147E-03 (-0.1654399E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4858153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
2.3697 0.8418 0.8256 0.8256
free energy = -0.311010772811E+03 energy without entropy= -0.311041094964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.7083396E-03 (-0.3929348E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4866723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
2.4636 1.0269 1.0269 0.6612 0.7680
free energy = -0.311010064471E+03 energy without entropy= -0.311041112744E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.3783791E-03 (-0.1429666E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4891784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1692
2.4498 1.0491 1.0491 0.9549 0.9549 0.5575
free energy = -0.311009686092E+03 energy without entropy= -0.311042061614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3115939E-03 (-0.3091521E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4900483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.4540 1.0294 1.0294 1.0685 1.0685 0.5875 0.5875
free energy = -0.311009374498E+03 energy without entropy= -0.311043145708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2386951E-03 (-0.1528828E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4901105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0822
2.4368 1.0574 1.0574 1.1060 1.1060 0.6030 0.6030 0.6878
free energy = -0.311009613193E+03 energy without entropy= -0.311042287486E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 4449
total energy-change (2. order) :-0.3969456E-03 (-0.5300008E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4907413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4240
3.8758 2.4681 1.1990 1.1990 1.0781 1.0781 0.6726 0.6726 0.5730
free energy = -0.311010010139E+03 energy without entropy= -0.311040240968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 4503
total energy-change (2. order) :-0.1050149E-02 (-0.2424355E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4910394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.0218 2.0218 2.4531 1.0792 1.0792 1.2003 1.2003 0.7232 0.7232 0.5723
free energy = -0.311011060288E+03 energy without entropy= -0.311037166657E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 12) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.1639912E-03 (-0.1421843E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4908458 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2508
2.3419 2.3419 2.4513 1.0702 1.0702 1.1826 1.1826 0.7370 0.6364 0.5702
0.1742
free energy = -0.311010896297E+03 energy without entropy= -0.311037779968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 13) ---------------------------------------
eigenvalue-minimisations : 4620
total energy-change (2. order) : 0.5156329E-03 (-0.5775229E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4908180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
3.7779 3.7779 2.4516 1.4415 1.2826 1.0354 1.0354 0.8278 0.8278 0.5737
0.5641 0.5641
free energy = -0.311010380664E+03 energy without entropy= -0.311038890675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 14) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.3318828E-02 (-0.1064278E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4902749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5196
4.3680 4.3680 2.4318 1.5606 1.1660 1.0369 1.0369 0.8270 0.8270 0.5822
0.5822 0.5727 0.3958
free energy = -0.311007061836E+03 energy without entropy= -0.311045088739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 15) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.2993927E-02 (-0.3050764E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4890735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3604
3.6358 3.6358 2.5080 1.6971 1.2136 1.0584 1.0584 0.9184 0.9184 0.6784
0.5786 0.4836 0.4836 0.1780
free energy = -0.311010055763E+03 energy without entropy= -0.311046993335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 16) ---------------------------------------
eigenvalue-minimisations : 4458
total energy-change (2. order) : 0.1871973E-02 (-0.5286855E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4910358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2698
3.6356 3.6356 2.5080 1.6972 1.2136 1.0584 1.0584 0.9184 0.9184 0.6784
0.5786 0.4836 0.4836 0.1780 0.0007
free energy = -0.311008183790E+03 energy without entropy= -0.311045087820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 17) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) :-0.2797535E-03 (-0.3320548E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4907043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
3.8348 3.8348 2.5557 1.8425 1.0720 1.0720 1.1693 0.5815 0.5815 0.9106
0.9106 0.7048 0.7048 0.5697 0.3740 0.1849
free energy = -0.311008463543E+03 energy without entropy= -0.311045563157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 18) ---------------------------------------
eigenvalue-minimisations : 4071
total energy-change (2. order) : 0.5344603E-03 (-0.2256513E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4905226 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
3.6952 3.6952 2.4957 2.2201 1.4111 1.4111 1.0363 1.0363 0.9789 0.9789
0.8032 0.5134 0.5134 0.5739 0.4861 0.4861 0.1773
free energy = -0.311007929083E+03 energy without entropy= -0.311045806902E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 19) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.3684937E-03 (-0.2138675E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4902907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
3.7111 3.7111 2.5117 2.2102 1.3522 1.3522 1.0337 1.0337 1.0502 1.0502
0.7713 0.4930 0.4930 0.5745 0.5249 0.5249 0.3256 0.1785
free energy = -0.311007560589E+03 energy without entropy= -0.311045591163E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 20) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) : 0.7853101E-04 (-0.4805154E-05)
number of electron 337.9999992 magnetization
augmentation part 48.4901774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
3.6862 3.6862 2.4954 2.2350 1.3380 1.3380 0.8476 0.8476 0.9958 0.9958
1.0405 1.0405 0.8090 0.5317 0.5317 0.5720 0.5544 0.4340 0.1779
free energy = -0.311007482058E+03 energy without entropy= -0.311045517842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 21) ---------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) : 0.1068617E-03 (-0.2037802E-05)
number of electron 337.9999992 magnetization
augmentation part 48.4901340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
3.8606 3.8606 2.7771 2.7771 2.4061 1.4120 1.4120 1.1583 1.1583 1.0130
0.9013 0.9013 0.8190 0.8190 0.5182 0.5182 0.6596 0.5755 0.4132 0.1779
free energy = -0.311007375196E+03 energy without entropy= -0.311045405607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 22) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.3048415E-03 (-0.9262904E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4901270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3402
3.8599 3.8599 2.7800 2.7800 2.4055 1.4085 1.4085 1.1587 1.1587 1.0132
0.9015 0.9015 0.8195 0.8195 0.5182 0.5182 0.6596 0.5755 0.4132 0.1779
0.0062
free energy = -0.311007680038E+03 energy without entropy= -0.311045581515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 23) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.3514933E-04 (-0.1570575E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4901481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
3.8107 3.8107 2.6773 2.6773 2.3847 1.7499 1.4529 1.1587 1.1587 1.0003
0.9404 0.9404 0.7982 0.7982 0.5178 0.5178 0.6508 0.5758 0.4136 0.3446
0.3446 0.1779
free energy = -0.311007715187E+03 energy without entropy= -0.311045597939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 24) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) : 0.2472053E-03 (-0.9060139E-05)
number of electron 337.9999992 magnetization
augmentation part 48.4900889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4621
5.9569 3.6325 3.6325 3.0855 2.4633 1.6435 1.6435 1.0401 1.0401 1.0573
1.0573 0.9523 0.9523 0.9071 0.5186 0.5186 0.7232 0.6458 0.6458 0.5750
0.4030 0.3552 0.1779
free energy = -0.311007467982E+03 energy without entropy= -0.311045485928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 25) ---------------------------------------
eigenvalue-minimisations : 4062
total energy-change (2. order) : 0.2730225E-03 (-0.2813020E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4899664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4569
6.2984 3.6143 3.6143 3.0548 2.3624 1.8881 1.8881 1.0840 1.0840 1.0402
1.0402 0.9664 0.9434 0.9434 0.5186 0.5186 0.7210 0.6031 0.6031 0.6135
0.5655 0.4112 0.4112 0.1779
free energy = -0.311007194960E+03 energy without entropy= -0.311045146618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 26) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) : 0.5653055E-05 (-0.1444907E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4899542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
6.8538 3.6113 3.6113 3.0490 2.3763 1.9590 1.9590 1.0380 1.0380 1.0352
1.0352 0.9349 0.9216 0.9216 0.5185 0.5185 0.7625 0.7625 0.6446 0.5760
0.5710 0.5710 0.4024 0.3700 0.1779
free energy = -0.311007189306E+03 energy without entropy= -0.311045119383E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 27) ---------------------------------------
eigenvalue-minimisations : 2253
total energy-change (2. order) : 0.1089822E-05 (-0.1609920E-06)
number of electron 337.9999992 magnetization
augmentation part 48.4899542 magnetization
free energy = -0.311007188217E+03 energy without entropy= -0.311045110922E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.6723 2 -57.4590 3 -60.4502 4 -58.7093 5 -58.5124
6 -60.7610 7 -59.2479 8 -58.7762 9 -58.9417 10 -58.9917
11 -59.2801 12 -58.9680 13 -58.8520 14 -59.4320 15 -58.5451
16 -58.7731 17 -57.5922 18 -58.2148 19 -81.6751 20 -81.7098
21 -80.7580 22 -81.2331 23 -81.1880 24 -81.0421 25 -81.6223
26 -81.8334 27 -81.5240 28 -81.4425 29 -81.4416 30 -81.4793
31 -81.9321 32 -82.7381 33 -81.7739 34 -82.0522 35 -81.3562
36 -81.9658 37 -81.5633 38 -81.6788 39 -81.7618 40 -82.4800
41 -81.6755 42 -81.7648 43 -81.8422 44 -81.8275 45 -83.0263
46 -82.2458 47 -81.3267 48 -81.4783 49 -81.8425 50 -81.7472
51 -80.9217 52 -80.9678 53 -81.0979 54 -81.7310 55 -77.2856
56 -77.9099 57 -38.5712 58 -37.8737
E-fermi : -2.3709 XC(G=0): -7.8381 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -29.2839 2.00000
2 -28.3998 2.00000
3 -28.2779 2.00000
4 -28.2151 2.00000
5 -28.1003 2.00000
6 -28.0541 2.00000
7 -27.9578 2.00000
8 -27.8237 2.00000
9 -27.7295 2.00000
10 -27.6364 2.00000
11 -27.3970 2.00000
12 -27.2505 2.00000
13 -27.1944 2.00000
14 -27.1178 2.00000
15 -26.8605 2.00000
16 -26.5686 2.00000
17 -26.5064 2.00000
18 -26.4421 2.00000
19 -26.3063 2.00000
20 -26.2096 2.00000
21 -26.1633 2.00000
22 -26.1184 2.00000
23 -25.9388 2.00000
24 -25.8733 2.00000
25 -25.8074 2.00000
26 -25.8036 2.00000
27 -25.6989 2.00000
28 -25.6896 2.00000
29 -25.6271 2.00000
30 -25.5383 2.00000
31 -25.5294 2.00000
32 -25.4949 2.00000
33 -25.4805 2.00000
34 -25.3638 2.00000
35 -25.1938 2.00000
36 -25.0757 2.00000
37 -23.1308 2.00000
38 -22.3958 2.00000
39 -16.4032 2.00000
40 -16.2838 2.00000
41 -15.7419 2.00000
42 -15.2784 2.00000
43 -14.9851 2.00000
44 -14.8303 2.00000
45 -13.8906 2.00000
46 -13.6892 2.00000
47 -13.4039 2.00000
48 -13.1881 2.00000
49 -13.1075 2.00000
50 -12.4505 2.00000
51 -12.1700 2.00000
52 -11.8603 2.00000
53 -11.6020 2.00000
54 -11.3932 2.00000
55 -11.3661 2.00000
56 -11.1313 2.00000
57 -11.0334 2.00000
58 -10.9479 2.00000
59 -10.8180 2.00000
60 -10.7209 2.00000
61 -10.5439 2.00000
62 -10.4576 2.00000
63 -10.3191 2.00000
64 -10.2116 2.00000
65 -10.1682 2.00000
66 -10.0420 2.00000
67 -10.0025 2.00000
68 -9.9541 2.00000
69 -9.9042 2.00000
70 -9.7979 2.00000
71 -9.7473 2.00000
72 -9.6426 2.00000
73 -9.5447 2.00000
74 -9.4886 2.00000
75 -9.4762 2.00000
76 -9.4173 2.00000
77 -9.3452 2.00000
78 -9.3063 2.00000
79 -9.2753 2.00000
80 -9.1977 2.00000
81 -9.1436 2.00000
82 -9.0998 2.00000
83 -9.0282 2.00000
84 -8.8994 2.00000
85 -8.7326 2.00000
86 -8.6925 2.00000
87 -8.6177 2.00000
88 -8.5563 2.00000
89 -8.4328 2.00000
90 -8.3865 2.00000
91 -8.2588 2.00000
92 -8.1351 2.00000
93 -7.8972 2.00000
94 -7.7461 2.00000
95 -7.3436 2.00000
96 -7.2030 2.00000
97 -7.0722 2.00000
98 -6.8980 2.00000
99 -6.8053 2.00000
100 -6.7525 2.00000
101 -6.6064 2.00000
102 -6.5645 2.00000
103 -6.4893 2.00000
104 -6.3971 2.00000
105 -6.3565 2.00000
106 -6.2915 2.00000
107 -6.2377 2.00000
108 -6.2213 2.00000
109 -6.0942 2.00000
110 -6.0496 2.00000
111 -6.0102 2.00000
112 -5.9878 2.00000
113 -5.9257 2.00000
114 -5.9011 2.00000
115 -5.8709 2.00000
116 -5.8313 2.00000
117 -5.7667 2.00000
118 -5.7476 2.00000
119 -5.6767 2.00000
120 -5.6543 2.00000
121 -5.6123 2.00000
122 -5.5752 2.00000
123 -5.5727 2.00000
124 -5.4929 2.00000
125 -5.4679 2.00000
126 -5.4011 2.00000
127 -5.3738 2.00000
128 -5.2976 2.00000
129 -5.2522 2.00000
130 -5.2301 2.00000
131 -5.1791 2.00000
132 -5.1463 2.00000
133 -5.0921 2.00000
134 -5.0617 2.00000
135 -5.0231 2.00000
136 -4.9689 2.00000
137 -4.9437 2.00000
138 -4.8861 2.00000
139 -4.8580 2.00000
140 -4.8163 2.00000
141 -4.7769 2.00000
142 -4.7137 2.00000
143 -4.6842 2.00000
144 -4.6526 2.00000
145 -4.6089 2.00000
146 -4.5836 2.00000
147 -4.5324 2.00000
148 -4.4956 2.00000
149 -4.4632 2.00000
150 -4.3865 2.00000
151 -4.3405 2.00000
152 -4.2829 2.00000
153 -4.2270 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.226 13.599 -0.000 0.006 0.009 0.000 -0.018 -0.027
13.599 18.085 -0.000 0.007 0.011 0.000 -0.023 -0.035
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0.006 0.007 0.007 -4.378 -0.002 -0.014 8.579 0.004
0.009 0.011 -0.007 -0.002 -4.378 0.014 0.004 8.579
0.000 0.000 8.594 -0.014 0.014 -18.979 0.028 -0.028
-0.018 -0.023 -0.014 8.579 0.004 0.028 -18.951 -0.008
-0.027 -0.035 0.014 0.004 8.579 -0.028 -0.008 -18.950
total augmentation occupancy for first ion, spin component: 1
7.698 -3.648 0.151 0.279 0.283 0.026 0.062 0.075
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0.151 -0.078 1.504 0.099 -0.077 0.155 -0.007 0.011
0.279 -0.256 0.099 1.434 -0.071 -0.007 0.122 -0.004
0.283 -0.303 -0.077 -0.071 1.504 0.010 -0.004 0.130
0.026 -0.014 0.155 -0.007 0.010 0.020 -0.003 0.003
0.062 -0.042 -0.007 0.122 -0.004 -0.003 0.013 -0.000
0.075 -0.054 0.011 -0.004 0.130 0.003 -0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 1058.15791 -890.07892 -6310.48003 -75.93427 61.16675 -114.02006
Hartree 9422.31375 7480.19630 2645.39214 -17.74732 -46.05948 -100.29747
E(xc) -1779.00873 -1778.16807 -1779.15853 -0.38349 0.59440 -0.04483
Local -15687.19215-11790.92690 -1527.98678 86.68924 28.17499 219.22410
n-local -1555.15354 -1557.63275 -1550.68681 -1.00658 1.63094 -0.47741
augment 647.06208 650.88935 645.00144 0.15601 -6.35082 0.22819
Kinetic 7294.02989 7287.81443 7248.03447 10.82238 -41.24163 -0.97318
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 6.0907220 7.9749448 -24.0025987 2.5959667 -2.0848376 3.6393366
in kB 13.2108337 17.2977309 -52.0618644 5.6306765 -4.5220325 7.8937556
external PRESSURE = -7.1844333 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.216E+02 -.191E+02 0.153E+01 -.304E+02 0.191E+02 -.752E+01 0.863E+01 -.746E+00 0.560E+01 -.137E-01 0.696E-02 0.432E-02
-.113E+02 -.721E+02 -.651E+02 0.511E+01 0.643E+02 0.594E+02 0.624E+01 0.814E+01 0.615E+01 0.593E-02 -.158E-01 0.811E-02
-.494E+02 -.750E+02 -.731E+02 0.501E+02 0.746E+02 0.720E+02 -.178E+00 0.223E+00 0.147E+01 -.153E-02 0.875E-02 -.302E-01
-.772E+02 0.794E+01 0.696E+02 0.761E+02 -.135E+02 -.616E+02 0.141E+00 0.558E+01 -.763E+01 -.307E-02 0.955E-03 0.185E-01
-.328E+02 -.751E+01 0.303E+02 0.280E+02 0.138E+02 -.278E+02 0.522E+01 -.588E+01 -.349E+01 -.142E-01 0.146E-01 0.101E-01
-.264E+02 0.122E+03 -.734E+01 0.269E+02 -.121E+03 0.757E+01 -.602E-01 -.108E+01 -.124E+00 -.101E-01 0.200E-01 0.953E-02
0.223E+02 0.546E+02 0.853E+01 -.318E+02 -.528E+02 -.185E+02 0.902E+01 -.294E+01 0.911E+01 0.185E-01 0.260E-01 0.293E-02
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0.930E-01 0.257E+02 -.145E+03 0.225E+01 -.229E+02 0.136E+03 -.308E+01 -.331E+01 0.918E+01 0.343E-02 0.695E-02 -.137E-01
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0.909E+02 -.136E+03 -.113E+03 -.969E+02 0.132E+03 0.108E+03 0.586E+01 0.562E+01 0.525E+01 0.654E-02 -.161E-01 0.143E-02
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0.898E+02 -.453E+02 0.856E+02 -.864E+02 0.511E+02 -.799E+02 -.355E+01 -.664E+01 -.491E+01 -.361E-02 -.242E-01 0.119E-01
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0.169E+02 0.630E+01 0.195E+03 -.227E+02 -.909E+01 -.204E+03 0.544E+01 0.320E+01 0.764E+01 0.196E-01 -.136E-02 0.368E-01
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-.122E+03 0.160E+03 0.314E+03 0.170E+03 -.162E+03 -.344E+03 -.489E+02 0.182E+01 0.295E+02 -.394E-01 0.240E-01 0.318E-01
-.287E+01 0.401E+03 0.881E+02 -.269E+02 -.449E+03 -.101E+03 0.298E+02 0.484E+02 0.133E+02 0.123E-01 0.102E-01 0.253E-01
-.510E+02 0.316E+03 -.576E+03 0.628E+02 -.317E+03 0.632E+03 -.116E+02 0.111E+01 -.559E+02 -.152E-01 0.235E-01 -.323E-02
-.230E+03 0.407E+03 -.310E+03 0.258E+03 -.456E+03 0.309E+03 -.282E+02 0.493E+02 0.738E+00 0.172E-01 0.656E-01 0.181E-01
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-.906E+02 0.202E+03 0.390E+03 0.974E+02 -.249E+03 -.415E+03 -.678E+01 0.482E+02 0.265E+02 0.639E-01 0.115E+00 0.594E-01
0.163E+03 -.144E+01 0.500E+03 -.196E+03 0.306E+02 -.536E+03 0.318E+02 -.295E+02 0.355E+02 0.512E-01 0.809E-02 0.455E-01
0.350E+03 0.337E+03 -.453E+03 -.396E+03 -.361E+03 0.465E+03 0.459E+02 0.237E+02 -.115E+02 -.960E-02 0.225E-01 -.255E-01
-.623E+02 0.733E+02 -.499E+03 0.918E+02 -.745E+02 0.548E+03 -.291E+02 0.121E+01 -.486E+02 0.914E-02 0.285E-01 -.413E-01
0.180E+02 0.469E+03 -.446E+03 -.150E+02 -.515E+03 0.474E+03 -.275E+01 0.463E+02 -.280E+02 0.646E-02 0.328E-01 -.208E-01
0.280E+03 0.228E+03 0.986E+02 -.322E+03 -.236E+03 -.134E+03 0.436E+02 0.835E+01 0.354E+02 -.272E-02 0.349E-01 0.322E-01
0.175E+03 -.426E+03 -.410E+03 -.186E+03 0.476E+03 0.421E+03 0.103E+02 -.518E+02 -.118E+02 -.274E-02 -.254E-01 0.328E-02
-.153E+03 -.264E+03 -.480E+03 0.201E+03 0.259E+03 0.512E+03 -.477E+02 0.526E+01 -.318E+02 0.383E-01 -.306E-01 -.115E-01
0.203E+03 -.337E+03 -.505E+03 -.233E+03 0.358E+03 0.544E+03 0.307E+02 -.208E+02 -.396E+02 -.144E-01 -.128E-01 -.189E-01
0.238E+03 -.240E+02 -.150E+02 -.271E+03 0.972E+01 -.260E+02 0.333E+02 0.144E+02 0.421E+02 -.203E-01 -.937E-03 0.562E-02
0.122E+03 0.103E+03 0.632E+03 -.104E+03 -.122E+03 -.684E+03 -.186E+02 0.187E+02 0.510E+02 0.112E-02 -.283E-01 0.696E-02
0.398E+03 -.527E+02 0.290E+03 -.452E+03 0.309E+02 -.285E+03 0.542E+02 0.224E+02 -.460E+01 -.230E-01 -.223E-01 0.200E-01
0.118E+03 0.217E+03 0.118E+03 -.126E+03 -.276E+03 -.121E+03 0.687E+01 0.578E+02 0.258E+01 0.296E-01 -.167E-03 0.218E-01
-.249E+03 -.159E+03 0.402E+02 0.300E+03 0.170E+03 -.537E+02 -.515E+02 -.120E+02 0.136E+02 0.328E-01 -.607E-01 0.348E-01
-.236E+03 -.116E+03 -.334E+03 0.261E+03 0.115E+03 0.379E+03 -.256E+02 0.174E+01 -.451E+02 0.297E-01 -.540E-01 0.693E-01
-.293E+03 0.204E+02 0.546E+03 0.325E+03 -.492E+02 -.580E+03 -.333E+02 0.290E+02 0.344E+02 0.335E-01 -.862E-01 -.854E-02
0.387E+03 -.167E+03 -.222E+03 -.415E+03 0.191E+03 0.266E+03 0.282E+02 -.226E+02 -.441E+02 -.373E-01 -.257E-01 0.408E-01
0.431E+03 -.730E+02 0.563E+03 -.461E+03 0.857E+02 -.612E+03 0.306E+02 -.126E+02 0.481E+02 -.476E-01 -.564E-01 -.791E-02
-.105E+03 0.133E+03 0.485E+03 0.123E+03 -.158E+03 -.531E+03 -.181E+02 0.249E+02 0.444E+02 0.280E-01 -.284E-01 -.967E-01
0.454E+03 -.913E+02 0.342E+03 -.510E+03 0.888E+02 -.338E+03 0.548E+02 0.252E+01 -.392E+01 -.102E+00 0.102E-01 0.121E-02
-.493E+03 0.124E+03 0.371E+03 0.548E+03 -.126E+03 -.376E+03 -.546E+02 0.950E+00 0.533E+01 0.104E+00 0.166E-01 0.267E-01
0.186E+03 -.153E+02 -.104E+03 -.208E+03 0.368E+02 0.148E+03 0.221E+02 -.209E+02 -.439E+02 -.342E-02 0.623E-01 0.115E+00
-.219E+02 -.363E+03 -.211E+03 0.358E+01 0.398E+03 0.215E+03 0.186E+02 -.348E+02 -.461E+01 -.139E-03 -.225E-01 -.288E-01
-.317E+01 0.179E+03 0.114E+03 -.349E+02 -.189E+03 -.129E+03 0.380E+02 0.106E+02 0.149E+02 -.488E-02 0.445E-01 0.134E-01
0.131E+02 -.838E+01 -.931E+01 -.188E+02 0.697E+01 0.730E+01 0.633E+01 0.131E+01 0.193E+01 0.768E-02 -.258E-02 0.274E-02
0.163E+02 -.548E+02 0.545E+02 -.150E+02 0.609E+02 -.551E+02 -.673E+00 -.619E+01 0.377E+00 0.437E-02 0.209E-01 -.454E-03
-----------------------------------------------------------------------------------------------
0.304E+02 -.812E+02 0.561E+00 -.231E-13 0.504E-12 0.213E-13 -.305E+02 0.812E+02 -.960E+00 0.905E-01 0.154E-01 0.402E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.31602 4.78744 6.97190 -0.228083 -0.725580 -0.395570
2.17571 5.71480 7.40943 0.096675 0.310502 0.484578
2.55011 5.17092 0.86199 0.594117 -0.105066 0.323127
2.36263 4.39662 4.63258 -0.977298 0.004012 0.390351
3.40551 3.93001 5.60992 0.438734 0.377839 -0.962558
3.94775 1.53987 6.03087 0.476847 -0.547186 0.120560
0.37858 3.04293 6.83463 -0.482746 -1.072933 -0.814634
0.92077 3.79307 4.98148 0.840669 -1.382293 -0.399115
7.37638 3.82975 8.56109 -0.737489 -0.531454 0.491588
7.90317 2.77519 7.45662 -0.030925 -0.348631 0.179630
7.80270 6.36903 7.61344 -0.143487 0.971367 -0.510337
6.89205 5.27104 8.15497 -1.484194 -0.052816 0.321434
7.16736 6.38626 4.77039 -0.244711 -0.854351 0.761212
8.02145 5.92194 6.00471 0.658843 1.898544 0.390873
8.70097 8.28443 4.61426 -0.281085 -0.573937 -0.001855
7.17695 7.83440 4.64056 0.691459 0.451733 0.303777
8.17174 1.37850 3.20307 0.699778 0.392284 -0.286950
8.89332 0.67199 4.36047 -0.410063 0.414874 -1.596256
3.47200 3.78939 7.88660 0.537696 0.267628 0.633031
4.26929 5.71113 6.98440 0.524495 0.420326 -0.214797
2.45998 6.98084 6.95062 -0.422613 0.062907 0.097272
2.01118 3.93607 1.00994 -0.578616 0.031635 -0.196116
2.16914 5.96184 1.88050 -0.407087 0.207028 0.466021
3.88699 4.97762 1.01163 0.233710 0.340337 -0.188548
2.57915 3.93248 3.38350 0.828314 -0.055765 0.144188
2.34584 5.73710 4.57510 0.345328 0.541747 0.010815
4.62204 4.15082 5.01051 -0.272889 -0.399747 0.441003
5.10563 1.51897 5.33483 -0.274308 0.087597 -0.006577
3.26223 0.42603 5.72808 0.094440 -0.242145 0.135404
4.22779 1.52316 7.35174 0.178323 -0.201490 -0.070457
1.06667 1.88196 6.83018 -0.143556 0.533905 0.392591
0.85476 3.77576 7.83777 0.622121 0.107792 0.449425
1.00171 2.61117 4.34000 0.052726 1.504158 0.802376
0.12849 4.49975 4.15876 -0.389069 -0.404401 -0.012525
6.16008 3.22185 8.84638 0.133522 0.205686 0.551212
8.08932 3.81501 0.66440 0.376894 0.099233 0.052135
8.00503 1.61052 8.18916 0.268813 0.432937 -0.397387
6.87013 2.61477 6.59443 0.708040 -0.132301 0.159666
7.48568 7.69581 7.89584 -0.418753 -1.858032 -0.535047
-0.09781 6.16802 8.28365 0.592958 0.338743 0.308674
6.13455 5.80939 0.14333 0.688137 -0.506605 -0.613047
6.11318 4.91357 7.09694 -0.201456 0.052662 1.106418
7.63060 5.94127 3.58982 -0.069713 -0.727907 -0.668675
5.92403 5.90699 4.90667 -0.263896 0.524523 -0.079870
7.92633 4.61933 6.03651 -0.397721 -1.699418 -0.277044
0.29955 6.14446 5.71385 -0.653023 -0.440916 0.214476
0.26257 8.22605 5.87367 -0.784737 0.474301 -0.004108
0.42414 7.54576 3.75249 -0.752960 0.198731 -0.046052
6.53021 8.34565 5.71164 -0.221073 0.649783 0.121710
6.49523 8.09911 3.51228 -0.115615 0.056835 -0.441831
8.61970 0.72667 2.09588 -0.253369 -0.056518 -1.010559
6.82941 1.28106 3.33505 -0.732889 0.095018 -0.135055
1.21402 0.64150 4.22506 0.381819 -0.427815 -0.280577
8.36934 1.24941 5.46352 -0.095287 0.675188 0.395399
2.15009 5.86108 8.81801 0.310084 0.328538 -0.208430
3.14076 2.56848 5.65563 -0.123090 0.474244 0.396219
1.18425 5.48437 7.09056 0.582309 -0.095876 -0.075037
8.31703 2.45900 3.13774 0.634949 -0.089452 -0.216150
-----------------------------------------------------------------------------------
total drift: -0.004137 0.010456 0.003746
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -311.0071882167 eV
energy without entropy= -311.0451109225 energy(sigma->0) = -311.01982912
d Force = 0.1682768E+00[-0.133E-01, 0.350E+00] d Energy = 0.1655639E+00 0.271E-02
d Force = 0.1847211E+03[ 0.182E+03, 0.187E+03] d Ewald = 0.1847202E+03 0.845E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.7493175E+00 (-0.6600681E+02)
number of electron 337.9999980 magnetization
augmentation part 48.4746052 magnetization
free energy = -0.310257871786E+03 energy without entropy= -0.310294091321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1539013E+01 (-0.1766836E+01)
number of electron 337.9999981 magnetization
augmentation part 48.5874253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8088
0.8088
free energy = -0.311796885256E+03 energy without entropy= -0.311824666404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.1652881E-01 (-0.2724895E-01)
number of electron 337.9999981 magnetization
augmentation part 48.4921044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3323
0.9916 1.6730
free energy = -0.311780356450E+03 energy without entropy= -0.311806938898E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9078321E-02 (-0.1435985E-01)
number of electron 337.9999981 magnetization
augmentation part 48.4462776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2647
2.1987 0.7976 0.7976
free energy = -0.311789434771E+03 energy without entropy= -0.311814407652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.2397456E-02 (-0.3799128E-02)
number of electron 337.9999981 magnetization
augmentation part 48.4511407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2074
2.3645 0.8245 0.8245 0.8161
free energy = -0.311791832227E+03 energy without entropy= -0.311816685601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1244186E-02 (-0.8666260E-03)
number of electron 337.9999981 magnetization
augmentation part 48.4546282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.4882 1.0153 1.0153 0.8003 0.6337
free energy = -0.311790588041E+03 energy without entropy= -0.311814766900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.2791396E-03 (-0.3163966E-03)
number of electron 337.9999981 magnetization
augmentation part 48.4585879 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2200
2.4963 1.1086 1.1086 1.0078 1.0078 0.5906
free energy = -0.311790308902E+03 energy without entropy= -0.311814562205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1329251E-03 (-0.3916590E-04)
number of electron 337.9999981 magnetization
augmentation part 48.4616574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2194
2.5175 1.3218 1.3218 0.9992 0.9992 0.7590 0.6174
free energy = -0.311790175977E+03 energy without entropy= -0.311814398138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.6214961E-04 (-0.1271186E-04)
number of electron 337.9999981 magnetization
augmentation part 48.4612198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
2.5926 1.9563 0.9968 0.9968 0.9818 0.9818 0.9740 0.6038
free energy = -0.311790113827E+03 energy without entropy= -0.311814272859E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 3153
total energy-change (2. order) : 0.3587752E-04 (-0.3375665E-05)
number of electron 337.9999981 magnetization
augmentation part 48.4610356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
2.7577 2.3422 1.2080 1.2080 0.9982 0.9982 0.6076 0.8770 0.8770
free energy = -0.311790077949E+03 energy without entropy= -0.311814215299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 3486
total energy-change (2. order) : 0.6526629E-05 (-0.4562679E-05)
number of electron 337.9999981 magnetization
augmentation part 48.4610356 magnetization
free energy = -0.311790071423E+03 energy without entropy= -0.311814185542E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -81.1183 52 -81.0581 53 -81.2320 54 -81.7304 55 -77.1529
56 -77.7086 57 -38.4188 58 -38.2151
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.218 13.589 -0.000 0.006 0.009 0.000 -0.019 -0.026
13.589 18.071 -0.000 0.008 0.011 0.001 -0.024 -0.035
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-0.019 -0.024 -0.015 8.570 0.004 0.030 -18.933 -0.008
-0.026 -0.035 0.013 0.004 8.569 -0.027 -0.008 -18.930
total augmentation occupancy for first ion, spin component: 1
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0.072 -0.052 0.009 -0.004 0.127 0.003 -0.000 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 932.53431 -1200.47874 -6181.70445 -106.46093 42.72422 -143.40990
Hartree 9284.30413 7202.46750 2763.18912 -24.56528 -66.46992 -122.18309
E(xc) -1778.24219 -1777.58750 -1778.51738 -0.48966 0.62912 -0.09166
Local -15419.67419-11206.64830 -1777.46177 117.54385 68.07597 270.34604
n-local -1554.31696 -1556.91663 -1549.79939 -1.02782 1.59598 -0.32117
augment 646.56066 651.11394 645.25028 0.89964 -6.52540 0.32951
Kinetic 7284.08364 7287.05174 7246.10862 16.78235 -42.51259 0.99429
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 1.1309137 4.8834968 -27.0534556 2.6821522 -2.4826196 5.6640182
in kB 2.4529626 10.5923510 -58.6792021 5.8176135 -5.3848256 12.2853092
external PRESSURE = -15.2112962 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.233E+02 -.793E+02 0.800E+01 -.700E-12 0.853E-13 0.178E-12 -.232E+02 0.793E+02 -.796E+01 -.459E-01 -.655E-02 -.433E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.33458 4.78756 6.97697 -0.100741 -0.264308 -0.649135
2.19234 5.72066 7.42192 0.186742 0.227549 0.476733
2.57698 5.18525 0.89606 0.037593 -0.110938 -0.150580
2.36527 4.37978 4.63968 -0.582365 0.358667 -0.152640
3.42655 3.93735 5.59629 0.415593 0.033439 -0.001382
3.97496 1.52229 6.03027 0.046310 -0.068260 0.095218
0.34758 3.02462 6.83222 0.112140 -0.517271 -0.572892
0.94339 3.76027 4.96236 0.597383 -0.977522 0.070778
7.36672 3.80507 8.59772 -0.442773 0.049650 0.274535
7.89236 2.76208 7.48369 -0.277927 -0.023453 0.101778
7.79719 6.37359 7.61931 -0.607288 0.006028 -0.208798
6.87916 5.24808 8.18595 -0.353540 0.094373 -0.078281
7.14629 6.39863 4.77463 0.028915 -1.109709 0.153206
7.98766 5.92700 6.01661 1.378758 1.107661 0.046294
8.67190 8.28721 4.59570 -0.244443 0.059916 -0.095151
7.16561 7.85146 4.63433 0.606257 0.200044 -0.344509
8.18603 1.40378 3.16380 -0.126391 0.010407 -0.900213
8.88821 0.68489 4.29217 0.116859 -0.086286 -0.086223
3.51364 3.81806 7.91059 0.553130 0.172641 0.474020
4.28222 5.73188 6.95743 0.412085 0.279042 -0.221990
2.47047 6.99091 6.96403 -0.494436 0.005317 0.009241
2.01318 3.95314 1.03735 -0.315737 0.196208 -0.306491
2.17515 5.97857 1.89417 -0.551065 0.394862 0.630570
3.90065 5.00493 1.07627 0.426986 0.114231 -0.280925
2.63184 3.91516 3.38901 0.617090 -0.012197 0.250845
2.32465 5.72546 4.55323 0.342147 0.348594 0.188630
4.64608 4.14743 5.00798 -0.392042 -0.375868 0.364027
5.12679 1.48952 5.32591 -0.434547 0.178489 0.088754
3.26282 0.42613 5.71816 0.194988 -0.235163 0.202957
4.25119 1.50415 7.35516 0.214507 -0.281668 -0.240789
1.04496 1.87938 6.82951 -0.096008 0.023854 0.358277
0.86734 3.76038 7.83169 0.275513 0.095582 0.241273
1.06240 2.58592 4.33530 -0.015063 1.052706 0.604231
0.13896 4.45270 4.14498 -0.515109 -0.276930 -0.092140
6.14480 3.23571 8.88789 0.094725 -0.202596 0.681696
8.09771 3.79917 0.69388 0.271001 0.012794 -0.000262
7.98315 1.60582 8.20085 0.469663 -0.112893 -0.085650
6.84274 2.60275 6.63899 0.709481 -0.147308 -0.087471
7.41787 7.66362 7.90736 -0.311171 -1.342460 -0.540989
-0.08069 6.20852 8.26562 0.283582 0.368346 0.253500
6.13060 5.77580 0.15927 0.413342 -0.196163 -0.227234
6.10920 4.88410 7.13099 -0.432499 0.074347 0.887384
7.62111 5.90939 3.58290 -0.458740 -0.215590 0.305831
5.89538 5.95018 4.90516 -0.267779 0.435411 -0.046548
7.89333 4.60827 6.01975 -0.371937 -0.964227 -0.280178
0.29147 6.12376 5.71679 -1.161207 -0.278538 0.340597
0.18388 8.23644 5.86970 -0.526625 0.455798 -0.087598
0.39516 7.53437 3.75074 -0.725855 0.132870 0.010071
6.50862 8.37516 5.68193 -0.197723 0.658960 0.404400
6.49497 8.11599 3.49294 -0.074642 0.088435 -0.438652
8.59361 0.74313 2.03784 -0.367195 0.133751 -0.666218
6.82650 1.34539 3.32351 -0.112175 0.023611 -0.242249
1.21995 0.61562 4.16217 -0.175769 -0.431513 -0.332017
8.37998 1.29895 5.41040 0.070457 0.294975 -0.249027
2.19009 5.87345 8.82772 0.365150 0.183864 0.209945
3.15991 2.56999 5.67768 0.191392 0.280378 0.332011
1.19472 5.48929 7.11814 0.606595 -0.111020 -0.133340
8.35425 2.47328 3.10641 0.694410 0.189080 -0.257231
-----------------------------------------------------------------------------------
total drift: -0.006206 -0.004174 -0.008427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -311.7900714228 eV
energy without entropy= -311.8141855416 energy(sigma->0) = -311.79810946
d Force = 0.7840138E+00[ 0.547E+00, 0.102E+01] d Energy = 0.7828832E+00 0.113E-02
d Force = 0.3071999E+03[ 0.304E+03, 0.311E+03] d Ewald = 0.3072479E+03-0.480E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.782883 1 .order -0.784014 -1.020883 -0.547144
(g-gl).g = 0.307E+01 g.g = 0.254E+01 gl.gl = 0.323E+01
g(Force) = 0.254E+01 g(Stress)= 0.000E+00 ortho =-0.496E-01
gamma = 0.95006
trial = 0.40937
opt step = 0.88217 (harmonic = 0.88217) maximal distance =0.13929515
next E = -312.107164 (d E = -1.09998)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1864292E+01 (-0.8789627E+02)
number of electron 337.9999973 magnetization
augmentation part 48.4329555 magnetization
free energy = -0.309925785674E+03 energy without entropy= -0.309951487986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.2201276E+01 (-0.2520394E+01)
number of electron 337.9999974 magnetization
augmentation part 48.5891757 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7891
0.7891
free energy = -0.312127061715E+03 energy without entropy= -0.312151842528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.3072605E-01 (-0.3750178E-01)
number of electron 337.9999974 magnetization
augmentation part 48.4672070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3194
0.9886 1.6501
free energy = -0.312096335668E+03 energy without entropy= -0.312120904918E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1229584E-01 (-0.2026586E-01)
number of electron 337.9999974 magnetization
augmentation part 48.3952483 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2658
2.1651 0.8161 0.8161
free energy = -0.312108631509E+03 energy without entropy= -0.312133409884E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.3394839E-02 (-0.3069024E-02)
number of electron 337.9999974 magnetization
augmentation part 48.4087955 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.4787 0.9796 0.9796 0.8932
free energy = -0.312112026348E+03 energy without entropy= -0.312136620442E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.8469992E-03 (-0.1377803E-02)
number of electron 337.9999974 magnetization
augmentation part 48.4118426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
2.4617 1.1322 1.1322 0.9710 0.9710
free energy = -0.312111179348E+03 energy without entropy= -0.312135785264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.6758694E-04 (-0.2536335E-03)
number of electron 337.9999974 magnetization
augmentation part 48.4219706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2967
2.4956 1.2092 1.2092 1.0145 1.0145 0.8374
free energy = -0.312111111761E+03 energy without entropy= -0.312135632649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1026955E-04 (-0.2256748E-04)
number of electron 337.9999974 magnetization
augmentation part 48.4205461 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2998
2.5167 1.3748 1.3748 0.9701 0.9701 0.9459 0.9459
free energy = -0.312111101492E+03 energy without entropy= -0.312135717933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 2964
total energy-change (2. order) : 0.4446847E-05 (-0.3805931E-05)
number of electron 337.9999974 magnetization
augmentation part 48.4205461 magnetization
free energy = -0.312111097045E+03 energy without entropy= -0.312135653919E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.5005 2 -57.3078 3 -60.4869 4 -58.5664 5 -58.4257
6 -60.7547 7 -58.9873 8 -58.6670 9 -58.8106 10 -58.9320
11 -59.3388 12 -58.8415 13 -58.9577 14 -59.3746 15 -58.7639
16 -58.8601 17 -57.9089 18 -58.5128 19 -81.7094 20 -81.3751
21 -80.6055 22 -81.1039 23 -81.2800 24 -81.3446 25 -81.2957
26 -81.5803 27 -81.5710 28 -81.5724 29 -81.4555 30 -81.4611
31 -81.8560 32 -82.1740 33 -81.8747 34 -81.9512 35 -81.5055
36 -81.8621 37 -81.7595 38 -81.4988 39 -82.0898 40 -82.3976
41 -81.9018 42 -81.7128 43 -81.4702 44 -82.0189 45 -82.6297
46 -81.8329 47 -81.6351 48 -81.6431 49 -82.0899 50 -81.6687
51 -81.1591 52 -80.9807 53 -81.2618 54 -81.6334 55 -77.0623
56 -77.5360 57 -38.3122 58 -38.4196
E-fermi : -2.1967 XC(G=0): -7.8681 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.7002 2.00000
2 -28.2648 2.00000
3 -28.1517 2.00000
4 -28.1327 2.00000
5 -28.0748 2.00000
6 -28.0025 2.00000
7 -27.9532 2.00000
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10 -27.4930 2.00000
11 -27.3349 2.00000
12 -27.2396 2.00000
13 -27.1108 2.00000
14 -27.0142 2.00000
15 -26.7444 2.00000
16 -26.4447 2.00000
17 -26.3628 2.00000
18 -26.2899 2.00000
19 -26.2404 2.00000
20 -26.1685 2.00000
21 -26.0923 2.00000
22 -26.0470 2.00000
23 -26.0028 2.00000
24 -25.9243 2.00000
25 -25.7855 2.00000
26 -25.7704 2.00000
27 -25.7272 2.00000
28 -25.6699 2.00000
29 -25.5927 2.00000
30 -25.5705 2.00000
31 -25.5532 2.00000
32 -25.4655 2.00000
33 -25.3956 2.00000
34 -25.3202 2.00000
35 -25.2740 2.00000
36 -25.0390 2.00000
37 -22.6355 2.00000
38 -22.0250 2.00000
39 -16.4676 2.00000
40 -16.1150 2.00000
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42 -15.2566 2.00000
43 -14.8130 2.00000
44 -14.7207 2.00000
45 -13.9424 2.00000
46 -13.6745 2.00000
47 -13.3929 2.00000
48 -13.1662 2.00000
49 -12.9278 2.00000
50 -12.3375 2.00000
51 -12.1040 2.00000
52 -11.8119 2.00000
53 -11.5014 2.00000
54 -11.2979 2.00000
55 -11.2626 2.00000
56 -11.0758 2.00000
57 -10.8874 2.00000
58 -10.7416 2.00000
59 -10.6145 2.00000
60 -10.5601 2.00000
61 -10.4302 2.00000
62 -10.3647 2.00000
63 -10.2553 2.00000
64 -10.2141 2.00000
65 -10.1010 2.00000
66 -9.9906 2.00000
67 -9.9486 2.00000
68 -9.8164 2.00000
69 -9.7649 2.00000
70 -9.7422 2.00000
71 -9.6651 2.00000
72 -9.6615 2.00000
73 -9.5338 2.00000
74 -9.4681 2.00000
75 -9.4319 2.00000
76 -9.3270 2.00000
77 -9.2346 2.00000
78 -9.2126 2.00000
79 -9.1992 2.00000
80 -9.1771 2.00000
81 -9.0917 2.00000
82 -9.0569 2.00000
83 -9.0256 2.00000
84 -8.9025 2.00000
85 -8.7777 2.00000
86 -8.7107 2.00000
87 -8.6951 2.00000
88 -8.5904 2.00000
89 -8.4589 2.00000
90 -8.3015 2.00000
91 -8.1832 2.00000
92 -8.0246 2.00000
93 -7.8121 2.00000
94 -7.5943 2.00000
95 -7.2535 2.00000
96 -6.9964 2.00000
97 -6.9271 2.00000
98 -6.8351 2.00000
99 -6.6864 2.00000
100 -6.6653 2.00000
101 -6.6060 2.00000
102 -6.5250 2.00000
103 -6.3986 2.00000
104 -6.3271 2.00000
105 -6.2804 2.00000
106 -6.2527 2.00000
107 -6.2426 2.00000
108 -6.1327 2.00000
109 -6.0677 2.00000
110 -6.0343 2.00000
111 -5.9822 2.00000
112 -5.9328 2.00000
113 -5.8975 2.00000
114 -5.8865 2.00000
115 -5.8300 2.00000
116 -5.7738 2.00000
117 -5.7378 2.00000
118 -5.7065 2.00000
119 -5.6833 2.00000
120 -5.6586 2.00000
121 -5.6513 2.00000
122 -5.6141 2.00000
123 -5.5497 2.00000
124 -5.4809 2.00000
125 -5.4513 2.00000
126 -5.3791 2.00000
127 -5.3097 2.00000
128 -5.2936 2.00000
129 -5.2243 2.00000
130 -5.1743 2.00000
131 -5.1443 2.00000
132 -5.0962 2.00000
133 -5.0443 2.00000
134 -5.0386 2.00000
135 -5.0372 2.00000
136 -5.0072 2.00000
137 -4.9717 2.00000
138 -4.9092 2.00000
139 -4.8445 2.00000
140 -4.7960 2.00000
141 -4.7827 2.00000
142 -4.7455 2.00000
143 -4.7074 2.00000
144 -4.6587 2.00000
145 -4.6337 2.00000
146 -4.6219 2.00000
147 -4.5295 2.00000
148 -4.4982 2.00000
149 -4.4118 2.00000
150 -4.4004 2.00000
151 -4.3844 2.00000
152 -4.3282 2.00000
153 -4.1970 2.00000
154 -4.1378 2.00000
155 -4.1086 2.00000
156 -4.0879 2.00000
157 -4.0107 2.00000
158 -3.9235 2.00000
159 -3.8914 2.00000
160 -3.7679 2.00000
161 -3.6870 2.00000
162 -3.5429 2.00000
163 -3.3704 2.00000
164 -3.1751 2.00000
165 -3.0498 2.00000
166 -2.9824 2.00000
167 -2.8109 2.00012
168 -2.3936 2.04690
169 -2.3452 1.94788
170 1.7609 -0.00000
171 3.3364 0.00000
172 3.8044 0.00000
173 4.2501 0.00000
174 4.3094 0.00000
175 4.4764 0.00000
176 4.6387 0.00000
177 4.7634 0.00000
178 5.0556 0.00000
179 5.2931 0.00000
180 5.4734 0.00000
181 5.5888 0.00000
182 5.6563 0.00000
183 5.8907 0.00000
184 5.9491 0.00000
185 6.2050 0.00000
186 6.3568 0.00000
187 6.6530 0.00000
188 6.7786 0.00000
189 6.8452 0.00000
190 6.9126 0.00000
191 7.1198 0.00000
192 7.2065 0.00000
193 7.2585 0.00000
194 7.3546 0.00000
195 7.3927 0.00000
196 7.5257 0.00000
197 7.6080 0.00000
198 7.8046 0.00000
199 7.8917 0.00000
200 8.0080 0.00000
201 8.0207 0.00000
202 8.1809 0.00000
203 8.1923 0.00000
204 8.3054 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.6948 2.00000
2 -28.2825 2.00000
3 -28.1534 2.00000
4 -28.1082 2.00000
5 -28.0857 2.00000
6 -28.0127 2.00000
7 -27.9553 2.00000
8 -27.8358 2.00000
9 -27.5777 2.00000
10 -27.4871 2.00000
11 -27.3505 2.00000
12 -27.2405 2.00000
13 -27.1027 2.00000
14 -27.0144 2.00000
15 -26.7384 2.00000
16 -26.4325 2.00000
17 -26.3899 2.00000
18 -26.2953 2.00000
19 -26.2526 2.00000
20 -26.1462 2.00000
21 -26.0869 2.00000
22 -26.0277 2.00000
23 -26.0164 2.00000
24 -25.9400 2.00000
25 -25.7915 2.00000
26 -25.7703 2.00000
27 -25.7353 2.00000
28 -25.6716 2.00000
29 -25.5949 2.00000
30 -25.5650 2.00000
31 -25.5530 2.00000
32 -25.4674 2.00000
33 -25.3973 2.00000
34 -25.3175 2.00000
35 -25.2738 2.00000
36 -25.0391 2.00000
37 -22.6361 2.00000
38 -22.0255 2.00000
39 -16.4684 2.00000
40 -16.1152 2.00000
41 -15.5282 2.00000
42 -15.2642 2.00000
43 -14.8233 2.00000
44 -14.6721 2.00000
45 -13.9355 2.00000
46 -13.6671 2.00000
47 -13.4632 2.00000
48 -13.1633 2.00000
49 -12.9237 2.00000
50 -12.3015 2.00000
51 -12.1587 2.00000
52 -11.7839 2.00000
53 -11.4194 2.00000
54 -11.4012 2.00000
55 -11.3000 2.00000
56 -11.0887 2.00000
57 -10.8697 2.00000
58 -10.6927 2.00000
59 -10.5715 2.00000
60 -10.5349 2.00000
61 -10.4418 2.00000
62 -10.3623 2.00000
63 -10.3227 2.00000
64 -10.2498 2.00000
65 -10.1118 2.00000
66 -9.9987 2.00000
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68 -9.8479 2.00000
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78 -9.2058 2.00000
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80 -9.1169 2.00000
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84 -8.9221 2.00000
85 -8.7963 2.00000
86 -8.7055 2.00000
87 -8.6974 2.00000
88 -8.5921 2.00000
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90 -8.3183 2.00000
91 -8.1776 2.00000
92 -8.0528 2.00000
93 -7.8146 2.00000
94 -7.6562 2.00000
95 -7.2830 2.00000
96 -7.0097 2.00000
97 -6.9415 2.00000
98 -6.7545 2.00000
99 -6.7158 2.00000
100 -6.6395 2.00000
101 -6.6246 2.00000
102 -6.5002 2.00000
103 -6.4756 2.00000
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105 -6.3329 2.00000
106 -6.2172 2.00000
107 -6.1769 2.00000
108 -6.1561 2.00000
109 -6.0430 2.00000
110 -5.9816 2.00000
111 -5.9653 2.00000
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114 -5.8739 2.00000
115 -5.8435 2.00000
116 -5.7707 2.00000
117 -5.7592 2.00000
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128 -5.2971 2.00000
129 -5.2503 2.00000
130 -5.1724 2.00000
131 -5.1622 2.00000
132 -5.1159 2.00000
133 -5.0715 2.00000
134 -5.0193 2.00000
135 -5.0057 2.00000
136 -4.9765 2.00000
137 -4.9643 2.00000
138 -4.8688 2.00000
139 -4.8309 2.00000
140 -4.8161 2.00000
141 -4.7850 2.00000
142 -4.7478 2.00000
143 -4.7013 2.00000
144 -4.6634 2.00000
145 -4.6441 2.00000
146 -4.6215 2.00000
147 -4.5469 2.00000
148 -4.4692 2.00000
149 -4.4174 2.00000
150 -4.3911 2.00000
151 -4.3851 2.00000
152 -4.3464 2.00000
153 -4.1896 2.00000
154 -4.1474 2.00000
155 -4.1277 2.00000
156 -4.1092 2.00000
157 -4.0340 2.00000
158 -4.0051 2.00000
159 -3.8464 2.00000
160 -3.7178 2.00000
161 -3.6082 2.00000
162 -3.5520 2.00000
163 -3.3716 2.00000
164 -3.2037 2.00000
165 -3.0641 2.00000
166 -2.9854 2.00000
167 -2.7854 2.00026
168 -2.4045 2.05748
169 -2.3556 1.97726
170 1.7609 -0.00000
171 3.3091 0.00000
172 3.7866 0.00000
173 4.2646 0.00000
174 4.4248 0.00000
175 4.4894 0.00000
176 4.5183 0.00000
177 4.7873 0.00000
178 5.0598 0.00000
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180 5.5159 0.00000
181 5.6097 0.00000
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186 6.2025 0.00000
187 6.5762 0.00000
188 6.6839 0.00000
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195 7.4859 0.00000
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199 7.8069 0.00000
200 7.9767 0.00000
201 8.0923 0.00000
202 8.1232 0.00000
203 8.1847 0.00000
204 8.3168 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.6892 2.00000
2 -28.2900 2.00000
3 -28.1722 2.00000
4 -28.1169 2.00000
5 -28.0888 2.00000
6 -27.9902 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 788.28847 -1547.71634 -6036.33268 -143.80520 17.51945 -172.25821
Hartree 9118.43344 6897.79131 2896.16944 -33.79965 -92.74173 -142.96904
E(xc) -1777.28174 -1776.84580 -1777.69845 -0.60951 0.65725 -0.13524
Local -15103.55802-10560.57320 -2059.04404 156.76405 121.02676 319.12216
n-local -1552.80879 -1556.03174 -1548.51755 -1.00760 1.78736 -0.26464
augment 645.71874 651.44511 645.48304 1.74054 -6.79095 0.52916
Kinetic 7271.02308 7287.25537 7243.88148 23.64006 -44.48381 3.69959
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.3032969 1.2062112 -30.1772625 2.9226822 -3.0256865 7.7237863
in kB -9.3338918 2.6162836 -65.4547690 6.3393254 -6.5627427 16.7529659
external PRESSURE = -24.0574590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.340E+02 0.390E+03 0.875E+02 -.660E+02 -.436E+03 -.101E+03 0.323E+02 0.460E+02 0.141E+02 0.690E-03 -.278E-02 -.415E-02
-.185E+02 0.306E+03 -.567E+03 0.293E+02 -.307E+03 0.622E+03 -.106E+02 0.604E+00 -.555E+02 0.115E-01 -.120E-01 0.450E-02
-.238E+03 0.414E+03 -.300E+03 0.269E+03 -.464E+03 0.300E+03 -.313E+02 0.490E+02 0.635E+00 -.158E-01 -.671E-02 -.211E-02
-.141E+03 0.714E+02 -.365E+03 0.163E+03 -.465E+02 0.404E+03 -.227E+02 -.248E+02 -.397E+02 -.108E-01 -.188E-01 -.688E-02
-.125E+03 0.223E+03 0.364E+03 0.136E+03 -.273E+03 -.390E+03 -.109E+02 0.503E+02 0.261E+02 0.498E-02 -.178E-01 -.245E-02
0.172E+03 -.196E+02 0.467E+03 -.207E+03 0.492E+02 -.501E+03 0.341E+02 -.298E+02 0.345E+02 0.583E-02 -.134E-01 0.349E-02
0.345E+03 0.335E+03 -.446E+03 -.395E+03 -.357E+03 0.459E+03 0.494E+02 0.210E+02 -.120E+02 -.215E-02 -.708E-02 0.507E-02
-.906E+02 0.543E+02 -.453E+03 0.121E+03 -.541E+02 0.499E+03 -.305E+02 -.289E+00 -.464E+02 -.153E-02 -.822E-02 0.489E-02
0.195E+01 0.481E+03 -.420E+03 0.450E+00 -.531E+03 0.449E+03 -.167E+01 0.491E+02 -.290E+02 -.625E-02 -.177E-01 0.329E-02
0.258E+03 0.235E+03 0.823E+02 -.301E+03 -.243E+03 -.116E+03 0.443E+02 0.795E+01 0.329E+02 0.227E-03 -.160E-01 0.136E-01
0.190E+03 -.431E+03 -.391E+03 -.208E+03 0.483E+03 0.404E+03 0.176E+02 -.528E+02 -.137E+02 -.857E-02 0.112E-01 0.525E-02
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0.188E+03 -.342E+03 -.500E+03 -.221E+03 0.364E+03 0.543E+03 0.330E+02 -.219E+02 -.427E+02 0.524E-02 0.722E-02 0.361E-02
0.219E+03 -.222E+02 -.559E+01 -.252E+03 0.659E+01 -.367E+02 0.329E+02 0.157E+02 0.429E+02 0.747E-02 -.240E-03 0.131E-01
0.114E+03 0.999E+02 0.587E+03 -.980E+02 -.119E+03 -.631E+03 -.170E+02 0.197E+02 0.446E+02 -.847E-03 0.114E-01 -.515E-02
0.388E+03 -.697E+02 0.271E+03 -.444E+03 0.500E+02 -.267E+03 0.565E+02 0.201E+02 -.419E+01 -.149E-02 0.203E-01 0.988E-03
0.102E+03 0.205E+03 0.130E+03 -.108E+03 -.260E+03 -.135E+03 0.564E+01 0.549E+02 0.511E+01 -.590E-02 -.217E-02 0.143E-02
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0.363E+03 -.153E+03 -.216E+03 -.394E+03 0.179E+03 0.260E+03 0.310E+02 -.251E+02 -.437E+02 0.341E-03 0.101E-01 0.296E-02
0.407E+03 -.683E+02 0.564E+03 -.436E+03 0.803E+02 -.612E+03 0.288E+02 -.119E+02 0.475E+02 0.204E-02 0.750E-02 -.716E-02
-.926E+02 0.157E+03 0.443E+03 0.106E+03 -.181E+03 -.488E+03 -.140E+02 0.250E+02 0.447E+02 0.360E-03 -.118E-01 -.155E-01
0.432E+03 -.817E+02 0.319E+03 -.483E+03 0.827E+02 -.314E+03 0.513E+02 -.102E+01 -.590E+01 0.256E-02 -.963E-02 -.291E-02
-.483E+03 0.146E+03 0.362E+03 0.535E+03 -.151E+03 -.367E+03 -.526E+02 0.409E+01 0.434E+01 -.506E-03 -.734E-02 -.122E-01
0.165E+03 -.135E+02 -.779E+02 -.183E+03 0.342E+02 0.117E+03 0.184E+02 -.208E+02 -.398E+02 0.321E-02 -.737E-02 -.383E-02
-.158E+02 -.350E+03 -.197E+03 0.905E+00 0.384E+03 0.203E+03 0.153E+02 -.341E+02 -.544E+01 0.375E-02 0.972E-02 0.835E-02
0.640E+01 0.175E+03 0.694E+02 -.436E+02 -.185E+03 -.786E+02 0.378E+02 0.104E+02 0.939E+01 0.303E-03 -.844E-02 0.112E-02
0.154E+02 -.755E+01 -.953E+01 -.211E+02 0.608E+01 0.764E+01 0.635E+01 0.133E+01 0.169E+01 -.218E-02 0.556E-03 -.427E-03
0.908E+01 -.529E+02 0.513E+02 -.735E+01 0.598E+02 -.519E+02 -.997E+00 -.647E+01 0.284E+00 0.836E-03 -.186E-02 -.727E-03
-----------------------------------------------------------------------------------------------
0.136E+02 -.764E+02 0.152E+02 0.102E-12 -.561E-12 0.115E-11 -.136E+02 0.764E+02 -.152E+02 -.940E-02 -.331E-01 0.305E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.35602 4.78769 6.98282 0.076889 0.270933 -0.885755
2.21153 5.72743 7.43635 0.291943 0.193356 0.496389
2.60802 5.20179 0.93541 -0.583490 -0.155625 -0.608070
2.36832 4.36033 4.64788 -0.056963 0.889979 -0.882959
3.45086 3.94584 5.58054 0.440599 -0.434375 1.086903
4.00639 1.50199 6.02959 -0.382493 0.356334 0.054666
0.31178 3.00347 6.82944 0.809667 0.041862 -0.234611
0.96952 3.72239 4.94029 0.236598 -0.594686 0.466399
7.35556 3.77656 8.64001 -0.088603 0.733009 0.061163
7.87987 2.74695 7.51496 -0.642241 0.341922 -0.012026
7.79083 6.37886 7.62608 -0.982213 -0.958426 0.101709
6.86426 5.22157 8.22173 0.905965 0.138478 -0.560423
7.12197 6.41291 4.77952 0.259573 -1.347277 -0.382360
7.94864 5.93284 6.03035 2.110580 0.261604 -0.365419
8.63834 8.29041 4.57428 -0.132583 0.852964 -0.243836
7.15251 7.87116 4.62713 0.463526 -0.091507 -1.101816
8.20254 1.43298 3.11843 -0.973123 -0.251352 -1.525664
8.88230 0.69978 4.21329 0.625418 -0.796796 1.457305
3.56174 3.85118 7.93829 0.545952 0.087767 0.256051
4.29716 5.75584 6.92627 0.283063 0.064449 -0.199084
2.48259 7.00254 6.97951 -0.570877 -0.086430 -0.072883
2.01549 3.97285 1.06900 -0.010136 0.382879 -0.428107
2.18209 5.99789 1.90996 -0.720611 0.610310 0.786086
3.91643 5.03648 1.15093 0.654511 -0.130913 -0.398593
2.69269 3.89515 3.39537 0.346805 0.067937 0.410107
2.30018 5.71202 4.52797 0.349151 0.039169 0.392176
4.67384 4.14352 5.00507 -0.547342 -0.335090 0.281162
5.15124 1.45551 5.31560 -0.649315 0.308883 0.214666
3.26351 0.42623 5.70670 0.334138 -0.192967 0.293107
4.27822 1.48219 7.35912 0.234438 -0.365789 -0.444381
1.01989 1.87640 6.82873 -0.050106 -0.537088 0.307783
0.88186 3.74261 7.82466 -0.125385 0.100789 0.008214
1.13248 2.55675 4.32987 -0.081383 0.594911 0.460103
0.15105 4.39835 4.12907 -0.596148 -0.168916 -0.166045
6.12715 3.25172 8.93583 0.037664 -0.696548 0.836382
8.10741 3.78087 0.72793 0.131161 -0.087031 -0.083366
7.95787 1.60040 8.21435 0.725206 -0.785484 0.289724
6.81111 2.58886 6.69045 0.720135 -0.129564 -0.369706
7.33956 7.62644 7.92067 -0.165613 -0.813345 -0.532574
-0.06093 6.25529 8.24480 -0.156821 0.451786 0.168969
6.12603 5.73700 0.17768 0.039556 0.209799 0.284347
6.10461 4.85007 7.17032 -0.716063 0.113863 0.612376
7.61015 5.87258 3.57492 -0.850484 0.316049 1.227541
5.86230 6.00008 4.90342 -0.249870 0.311917 -0.045282
7.85523 4.59551 6.00040 -0.348577 -0.201911 -0.243619
0.28213 6.09987 5.72019 -1.670680 -0.083679 0.478790
0.09299 8.24844 5.86511 -0.170546 0.432388 -0.135472
0.36169 7.52121 3.74871 -0.686102 0.055066 0.100734
6.48369 8.40923 5.64761 -0.184177 0.650975 0.725787
6.49468 8.13549 3.47061 -0.050990 0.061685 -0.414779
8.56349 0.76213 1.97080 -0.476307 0.351144 -0.290612
6.82314 1.41967 3.31019 0.528648 -0.078180 -0.389595
1.22681 0.58573 4.08953 -0.753226 -0.352849 -0.387991
8.39227 1.35616 5.34904 0.219744 -0.123902 -0.798038
2.23628 5.88774 8.83893 0.438436 0.051421 0.627035
3.18202 2.57175 5.70314 0.508535 0.146662 0.252448
1.20681 5.49497 7.14998 0.617741 -0.138121 -0.200581
8.39725 2.48976 3.07021 0.736823 0.447562 -0.334477
-----------------------------------------------------------------------------------
total drift: -0.000251 -0.000734 0.001206
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -312.1110970450 eV
energy without entropy= -312.1356539194 energy(sigma->0) = -312.11928267
d Force = 0.3218817E+00[ 0.118E-01, 0.632E+00] d Energy = 0.3210256E+00 0.856E-03
d Force = 0.3460226E+03[ 0.341E+03, 0.351E+03] d Ewald = 0.3461117E+03-0.891E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1579729E+01 (-0.9210107E+02)
number of electron 338.0000002 magnetization
augmentation part 48.4384416 magnetization
free energy = -0.310531372676E+03 energy without entropy= -0.310555022345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.2371477E+01 (-0.2662315E+01)
number of electron 338.0000003 magnetization
augmentation part 48.5960152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7833
0.7833
free energy = -0.312902850145E+03 energy without entropy= -0.312927211140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) : 0.4107371E-01 (-0.3834891E-01)
number of electron 338.0000003 magnetization
augmentation part 48.4725627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3380
0.9771 1.6989
free energy = -0.312861776436E+03 energy without entropy= -0.312885705287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.8015305E-02 (-0.2021367E-01)
number of electron 338.0000003 magnetization
augmentation part 48.3962701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.1695 0.8243 0.8243
free energy = -0.312869791741E+03 energy without entropy= -0.312894218096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.3348075E-02 (-0.3771670E-02)
number of electron 338.0000003 magnetization
augmentation part 48.4109513 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3287
2.4585 0.9872 0.9872 0.8820
free energy = -0.312873139816E+03 energy without entropy= -0.312897145426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.8896322E-03 (-0.1397594E-02)
number of electron 338.0000003 magnetization
augmentation part 48.4137974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2607
2.4671 0.8748 0.8748 1.0435 1.0435
free energy = -0.312872250184E+03 energy without entropy= -0.312896574449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1301297E-03 (-0.2081995E-03)
number of electron 338.0000003 magnetization
augmentation part 48.4204217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2355
2.4557 1.0592 1.0592 1.0903 1.0903 0.6584
free energy = -0.312872120054E+03 energy without entropy= -0.312896098189E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.7463321E-04 (-0.3680114E-04)
number of electron 338.0000003 magnetization
augmentation part 48.4239535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2412
2.4874 1.3898 1.3898 0.9434 0.9434 0.9030 0.6320
free energy = -0.312872045421E+03 energy without entropy= -0.312896156468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.4456815E-06 (-0.1165005E-04)
number of electron 338.0000003 magnetization
augmentation part 48.4223454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.5405 1.9283 1.0382 1.0382 1.0345 0.9779 0.9779 0.6243
free energy = -0.312872045867E+03 energy without entropy= -0.312896145192E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) : 0.1259916E-04 (-0.4447639E-05)
number of electron 338.0000003 magnetization
augmentation part 48.4229552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.5603 2.1380 1.0781 1.0781 1.0069 1.0069 0.9229 0.9229 0.6223
free energy = -0.312872033268E+03 energy without entropy= -0.312896130547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 11) ---------------------------------------
eigenvalue-minimisations : 2289
total energy-change (2. order) :-0.3315217E-06 (-0.1431034E-05)
number of electron 338.0000003 magnetization
augmentation part 48.4229552 magnetization
free energy = -0.312872033599E+03 energy without entropy= -0.312896141387E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4268 2 -57.3660 3 -60.4542 4 -58.5916 5 -58.4687
6 -60.7558 7 -58.9701 8 -58.7197 9 -58.8326 10 -58.9306
11 -59.3400 12 -58.8570 13 -58.9444 14 -59.3432 15 -58.7840
16 -58.7415 17 -57.9062 18 -58.5091 19 -81.5001 20 -81.2617
21 -80.6523 22 -81.2539 23 -81.0146 24 -81.1617 25 -81.3418
26 -81.7401 27 -81.6815 28 -81.5965 29 -81.4130 30 -81.4547
31 -81.9428 32 -82.0198 33 -82.2638 34 -81.7599 35 -81.4808
36 -81.8584 37 -81.6280 38 -81.6320 39 -82.2186 40 -82.1963
41 -81.7794 42 -81.7110 43 -81.6422 44 -81.9669 45 -82.1959
46 -82.3811 47 -81.7369 48 -81.7506 49 -81.7060 50 -81.7106
51 -81.2934 52 -81.0201 53 -81.4400 54 -81.6905 55 -77.1229
56 -77.5379 57 -38.2619 58 -38.1810
E-fermi : -2.1937 XC(G=0): -7.8798 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.6975 2.00000
2 -28.4617 2.00000
3 -28.1975 2.00000
4 -28.0983 2.00000
5 -27.9429 2.00000
6 -27.8565 2.00000
7 -27.8090 2.00000
8 -27.7902 2.00000
9 -27.6585 2.00000
10 -27.4272 2.00000
11 -27.3575 2.00000
12 -27.1269 2.00000
13 -27.0521 2.00000
14 -26.9814 2.00000
15 -26.8095 2.00000
16 -26.6138 2.00000
17 -26.4604 2.00000
18 -26.3933 2.00000
19 -26.2645 2.00000
20 -26.1504 2.00000
21 -26.0985 2.00000
22 -26.0104 2.00000
23 -25.9481 2.00000
24 -25.8800 2.00000
25 -25.8204 2.00000
26 -25.7978 2.00000
27 -25.7199 2.00000
28 -25.6866 2.00000
29 -25.6536 2.00000
30 -25.6064 2.00000
31 -25.5808 2.00000
32 -25.5253 2.00000
33 -25.3841 2.00000
34 -25.2632 2.00000
35 -25.1934 2.00000
36 -25.1867 2.00000
37 -22.6661 2.00000
38 -22.0962 2.00000
39 -16.3147 2.00000
40 -16.0015 2.00000
41 -15.5225 2.00000
42 -15.2017 2.00000
43 -14.7156 2.00000
44 -14.6753 2.00000
45 -13.9066 2.00000
46 -13.6613 2.00000
47 -13.3541 2.00000
48 -13.0964 2.00000
49 -12.9294 2.00000
50 -12.3272 2.00000
51 -12.0653 2.00000
52 -11.8604 2.00000
53 -11.5063 2.00000
54 -11.3036 2.00000
55 -11.2124 2.00000
56 -11.0481 2.00000
57 -10.8523 2.00000
58 -10.7530 2.00000
59 -10.6112 2.00000
60 -10.4962 2.00000
61 -10.4216 2.00000
62 -10.3275 2.00000
63 -10.2377 2.00000
64 -10.1756 2.00000
65 -10.1237 2.00000
66 -9.9626 2.00000
67 -9.9573 2.00000
68 -9.7994 2.00000
69 -9.7620 2.00000
70 -9.7132 2.00000
71 -9.6720 2.00000
72 -9.6234 2.00000
73 -9.5033 2.00000
74 -9.4574 2.00000
75 -9.3346 2.00000
76 -9.3006 2.00000
77 -9.2717 2.00000
78 -9.2162 2.00000
79 -9.1949 2.00000
80 -9.1699 2.00000
81 -9.0819 2.00000
82 -9.0365 2.00000
83 -9.0025 2.00000
84 -8.9277 2.00000
85 -8.7912 2.00000
86 -8.6876 2.00000
87 -8.6527 2.00000
88 -8.5774 2.00000
89 -8.5065 2.00000
90 -8.3838 2.00000
91 -8.1985 2.00000
92 -8.0586 2.00000
93 -7.8444 2.00000
94 -7.5468 2.00000
95 -7.2562 2.00000
96 -7.0207 2.00000
97 -6.9069 2.00000
98 -6.8042 2.00000
99 -6.7492 2.00000
100 -6.6873 2.00000
101 -6.5947 2.00000
102 -6.4842 2.00000
103 -6.4529 2.00000
104 -6.3878 2.00000
105 -6.2849 2.00000
106 -6.2510 2.00000
107 -6.2192 2.00000
108 -6.1016 2.00000
109 -6.0533 2.00000
110 -6.0014 2.00000
111 -5.9650 2.00000
112 -5.8965 2.00000
113 -5.8882 2.00000
114 -5.8295 2.00000
115 -5.7804 2.00000
116 -5.7309 2.00000
117 -5.6915 2.00000
118 -5.6811 2.00000
119 -5.6485 2.00000
120 -5.6375 2.00000
121 -5.6172 2.00000
122 -5.6011 2.00000
123 -5.5385 2.00000
124 -5.4795 2.00000
125 -5.4697 2.00000
126 -5.4159 2.00000
127 -5.3762 2.00000
128 -5.3203 2.00000
129 -5.2087 2.00000
130 -5.1822 2.00000
131 -5.1253 2.00000
132 -5.1111 2.00000
133 -5.0788 2.00000
134 -5.0549 2.00000
135 -5.0233 2.00000
136 -4.9842 2.00000
137 -4.9654 2.00000
138 -4.9197 2.00000
139 -4.8874 2.00000
140 -4.8034 2.00000
141 -4.7906 2.00000
142 -4.7439 2.00000
143 -4.6974 2.00000
144 -4.6945 2.00000
145 -4.6498 2.00000
146 -4.6013 2.00000
147 -4.5596 2.00000
148 -4.5128 2.00000
149 -4.4637 2.00000
150 -4.4455 2.00000
151 -4.3848 2.00000
152 -4.3591 2.00000
153 -4.2898 2.00000
154 -4.2060 2.00000
155 -4.0933 2.00000
156 -4.0652 2.00000
157 -4.0424 2.00000
158 -3.9886 2.00000
159 -3.8893 2.00000
160 -3.7604 2.00000
161 -3.7151 2.00000
162 -3.5835 2.00000
163 -3.3938 2.00000
164 -3.1562 2.00000
165 -3.0391 2.00000
166 -2.9307 2.00000
167 -2.7803 2.00027
168 -2.3787 2.03105
169 -2.3477 1.96391
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.576 -0.000 0.006 0.008 -0.000 -0.017 -0.025
13.576 18.053 -0.000 0.007 0.011 -0.000 -0.023 -0.033
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total augmentation occupancy for first ion, spin component: 1
7.111 -3.293 0.131 0.255 0.266 0.023 0.056 0.066
-3.293 1.747 -0.081 -0.247 -0.297 -0.013 -0.039 -0.048
0.131 -0.081 1.435 0.112 -0.100 0.141 -0.008 0.005
0.255 -0.247 0.112 1.420 -0.077 -0.008 0.123 -0.005
0.266 -0.297 -0.100 -0.077 1.428 0.005 -0.005 0.118
0.023 -0.013 0.141 -0.008 0.005 0.017 -0.003 0.002
0.056 -0.039 -0.008 0.123 -0.005 -0.003 0.013 -0.000
0.066 -0.048 0.005 -0.005 0.118 0.002 -0.000 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 628.89765 -1809.22304 -5909.55265 -145.94024 -18.35494 -221.64529
Hartree 8944.44296 6658.43299 3016.68136 -34.13872 -136.88013 -163.00519
E(xc) -1776.78946 -1776.51073 -1777.33471 -0.63128 0.71853 -0.25754
Local -14764.88766-10061.15195 -2311.26332 157.18347 205.50641 382.28200
n-local -1553.26391 -1555.40132 -1548.17212 -1.16585 1.49335 -0.02406
augment 645.42535 651.63043 646.13751 2.36123 -7.09904 0.97914
Kinetic 7264.30112 7283.92104 7244.53076 27.05430 -47.26658 8.79419
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.9924444 -2.4210658 -33.0916631 4.7229051 -1.8824047 7.1232641
in kB -12.9976689 -5.2513147 -71.7761314 10.2440260 -4.0829538 15.4504274
external PRESSURE = -30.0083717 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.519E+02 -.112E+02 0.159E+01 -.604E+02 0.112E+02 -.743E+01 0.908E+01 0.415E+00 0.606E+01 -.433E-02 -.326E-03 -.917E-03
0.950E+01 -.598E+02 -.575E+02 -.158E+02 0.514E+02 0.518E+02 0.647E+01 0.826E+01 0.584E+01 -.316E-02 0.684E-03 -.994E-03
-.392E+02 -.703E+02 -.432E+02 0.393E+02 0.703E+02 0.419E+02 -.330E+00 0.442E+00 0.137E+01 -.515E-02 -.156E-02 -.427E-03
-.552E+02 -.444E+01 0.437E+02 0.547E+02 -.893E+00 -.359E+02 0.154E+01 0.549E+01 -.765E+01 -.233E-02 0.520E-03 0.219E-03
-.732E+01 -.145E+02 0.195E+02 0.113E+01 0.201E+02 -.166E+02 0.553E+01 -.571E+01 -.216E+01 -.357E-02 -.122E-02 -.393E-03
-.158E+01 0.111E+03 -.117E+02 0.132E+01 -.110E+03 0.119E+02 -.180E+00 -.982E+00 -.765E-01 -.405E-02 -.361E-03 -.218E-02
0.325E+02 0.260E+02 0.211E+01 -.417E+02 -.216E+02 -.108E+02 0.999E+01 -.395E+01 0.900E+01 0.227E-02 -.770E-03 -.599E-03
-.137E+02 -.145E+02 -.627E+02 0.167E+02 0.199E+02 0.754E+02 -.346E+01 -.428E+01 -.122E+02 -.163E-03 0.630E-03 -.729E-03
-.325E+02 0.265E+02 -.132E+03 0.355E+02 -.232E+02 0.123E+03 -.288E+01 -.299E+01 0.896E+01 0.348E-02 -.111E-02 -.157E-02
-.563E+02 0.526E+02 -.108E+03 0.623E+02 -.444E+02 0.109E+03 -.608E+01 -.829E+01 -.819E+00 0.313E-02 -.111E-02 -.224E-02
0.515E+02 -.971E+02 -.113E+03 -.559E+02 0.891E+02 0.109E+03 0.457E+01 0.701E+01 0.425E+01 0.541E-02 0.177E-03 -.171E-02
-.581E+02 -.971E+02 -.190E+03 0.686E+02 0.961E+02 0.190E+03 -.101E+02 0.908E+00 -.796E+00 0.315E-02 -.585E-03 -.228E-02
0.639E+02 -.425E+02 0.823E+02 -.592E+02 0.487E+02 -.777E+02 -.452E+01 -.554E+01 -.459E+01 0.453E-02 0.154E-02 -.442E-03
0.103E+03 -.138E+03 -.440E+02 -.111E+03 0.146E+03 0.461E+02 0.815E+01 -.848E+01 -.243E+01 0.476E-02 0.890E-03 -.175E-02
0.239E+02 -.383E+02 0.131E+03 -.308E+02 0.444E+02 -.134E+03 0.675E+01 -.561E+01 0.316E+01 0.510E-02 0.914E-03 0.373E-04
0.713E+02 -.314E+02 0.102E+03 -.647E+02 0.263E+02 -.101E+03 -.733E+01 0.481E+01 -.848E+00 0.452E-02 0.125E-02 0.517E-03
0.165E+01 -.770E+02 0.170E+03 0.477E+01 0.842E+02 -.165E+03 -.638E+01 -.732E+01 -.461E+01 0.364E-02 -.651E-03 0.266E-02
0.289E+01 0.212E+02 0.187E+03 -.962E+01 -.243E+02 -.195E+03 0.633E+01 0.331E+01 0.747E+01 0.284E-02 -.367E-03 0.607E-03
-.510E+02 0.310E+03 -.373E+03 0.610E+02 -.346E+03 0.411E+03 -.966E+01 0.360E+02 -.383E+02 -.997E-02 -.334E-02 -.400E-02
-.900E+02 -.435E+03 -.608E+02 0.127E+03 0.474E+03 0.574E+02 -.372E+02 -.396E+02 0.308E+01 -.805E-02 -.320E-02 -.185E-02
-.127E+03 -.517E+03 -.818E+02 0.136E+03 0.566E+03 0.649E+02 -.951E+01 -.488E+02 0.169E+02 -.736E-02 0.106E-02 -.404E-02
0.655E+02 0.407E+03 -.108E+03 -.893E+02 -.456E+03 0.114E+03 0.240E+02 0.491E+02 -.630E+01 -.433E-02 -.581E-02 0.101E-02
0.144E+02 -.451E+03 -.118E+03 -.323E+02 0.484E+03 0.158E+03 0.176E+02 -.337E+02 -.398E+02 -.604E-02 -.195E-02 -.549E-03
-.353E+03 -.607E+02 -.214E+03 0.407E+03 0.547E+02 0.225E+03 -.543E+02 0.585E+01 -.112E+02 -.121E-01 -.405E-02 -.275E-02
-.260E+03 0.195E+03 0.454E+03 0.276E+03 -.213E+03 -.503E+03 -.156E+02 0.186E+02 0.485E+02 -.909E-02 -.322E-02 -.828E-04
-.188E+03 -.442E+03 0.228E+03 0.185E+03 0.499E+03 -.236E+03 0.366E+01 -.572E+02 0.837E+01 -.538E-02 0.407E-02 0.173E-02
-.229E+03 0.337E+02 0.389E+03 0.279E+03 -.259E+02 -.415E+03 -.507E+02 -.796E+01 0.255E+02 -.420E-02 -.157E-02 0.739E-03
-.885E+02 0.139E+03 0.307E+03 0.137E+03 -.142E+03 -.339E+03 -.494E+02 0.396E+01 0.313E+02 -.200E-02 0.994E-03 -.240E-02
0.564E+02 0.387E+03 0.887E+02 -.883E+02 -.432E+03 -.103E+03 0.321E+02 0.455E+02 0.141E+02 -.957E-02 -.201E-03 -.385E-02
-.551E+01 0.300E+03 -.568E+03 0.169E+02 -.302E+03 0.623E+03 -.112E+02 0.142E+01 -.558E+02 -.738E-02 0.227E-02 -.254E-02
-.240E+03 0.416E+03 -.296E+03 0.272E+03 -.466E+03 0.297E+03 -.314E+02 0.497E+02 -.405E+00 0.273E-02 -.343E-02 -.315E-02
-.145E+03 0.637E+02 -.356E+03 0.167E+03 -.399E+02 0.394E+03 -.227E+02 -.237E+02 -.382E+02 0.250E-02 0.629E-03 0.996E-05
-.142E+03 0.243E+03 0.354E+03 0.155E+03 -.298E+03 -.382E+03 -.127E+02 0.533E+02 0.282E+02 -.293E-02 -.479E-02 -.246E-02
0.168E+03 -.258E+02 0.450E+03 -.201E+03 0.532E+02 -.482E+03 0.333E+02 -.277E+02 0.323E+02 0.423E-02 0.241E-02 0.535E-04
0.338E+03 0.336E+03 -.438E+03 -.387E+03 -.357E+03 0.452E+03 0.491E+02 0.204E+02 -.130E+02 0.333E-02 -.167E-02 -.531E-02
-.106E+03 0.452E+02 -.428E+03 0.137E+03 -.455E+02 0.473E+03 -.312E+02 0.229E+00 -.454E+02 0.726E-02 -.179E-02 -.710E-03
-.729E+01 0.474E+03 -.399E+03 0.104E+02 -.523E+03 0.427E+03 -.248E+01 0.482E+02 -.276E+02 0.818E-02 0.241E-03 -.271E-02
0.248E+03 0.238E+03 0.766E+02 -.293E+03 -.246E+03 -.111E+03 0.454E+02 0.856E+01 0.341E+02 0.344E-02 -.138E-02 -.609E-02
0.197E+03 -.438E+03 -.381E+03 -.218E+03 0.492E+03 0.394E+03 0.206E+02 -.539E+02 -.137E+02 0.116E-01 0.528E-02 -.243E-02
-.177E+03 -.270E+03 -.443E+03 0.224E+03 0.271E+03 0.469E+03 -.477E+02 -.668E+00 -.261E+02 0.697E-02 -.127E-02 -.937E-03
0.177E+03 -.341E+03 -.495E+03 -.211E+03 0.362E+03 0.537E+03 0.335E+02 -.207E+02 -.420E+02 0.366E-02 0.564E-03 -.243E-02
0.207E+03 -.176E+02 -.422E+01 -.242E+03 0.175E+01 -.376E+02 0.347E+02 0.159E+02 0.421E+02 0.153E-02 -.101E-02 -.787E-02
0.106E+03 0.105E+03 0.581E+03 -.887E+02 -.126E+03 -.627E+03 -.177E+02 0.212E+02 0.466E+02 0.102E-01 0.294E-02 0.113E-03
0.386E+03 -.817E+02 0.259E+03 -.444E+03 0.653E+02 -.254E+03 0.576E+02 0.164E+02 -.443E+01 0.355E-02 -.277E-02 0.746E-03
0.101E+03 0.202E+03 0.132E+03 -.109E+03 -.253E+03 -.138E+03 0.757E+01 0.507E+02 0.614E+01 0.883E-02 0.619E-03 -.349E-03
-.268E+03 -.148E+03 0.333E+02 0.322E+03 0.155E+03 -.478E+02 -.539E+02 -.684E+01 0.147E+02 0.106E-01 0.452E-02 -.301E-02
-.215E+03 -.108E+03 -.347E+03 0.234E+03 0.109E+03 0.396E+03 -.193E+02 -.836E-01 -.494E+02 0.115E-01 0.142E-02 -.101E-02
-.283E+03 0.456E+02 0.502E+03 0.316E+03 -.783E+02 -.535E+03 -.334E+02 0.326E+02 0.332E+02 0.786E-02 0.315E-02 -.129E-03
0.344E+03 -.136E+03 -.204E+03 -.373E+03 0.160E+03 0.243E+03 0.292E+02 -.239E+02 -.399E+02 0.727E-02 0.422E-03 -.340E-02
0.400E+03 -.660E+02 0.559E+03 -.429E+03 0.780E+02 -.607E+03 0.291E+02 -.121E+02 0.475E+02 0.698E-02 0.299E-02 0.446E-02
-.921E+02 0.172E+03 0.422E+03 0.105E+03 -.198E+03 -.469E+03 -.138E+02 0.260E+02 0.464E+02 0.101E-01 -.215E-02 0.481E-02
0.429E+03 -.783E+02 0.300E+03 -.480E+03 0.810E+02 -.292E+03 0.517E+02 -.286E+01 -.876E+01 0.456E-02 -.378E-02 0.341E-02
-.488E+03 0.145E+03 0.364E+03 0.541E+03 -.151E+03 -.371E+03 -.535E+02 0.590E+01 0.658E+01 0.185E-02 -.804E-03 0.231E-02
0.158E+03 -.234E+02 -.686E+02 -.177E+03 0.464E+02 0.107E+03 0.191E+02 -.232E+02 -.387E+02 0.397E-02 -.378E-02 0.179E-02
-.132E+02 -.348E+03 -.183E+03 0.350E+00 0.384E+03 0.188E+03 0.132E+02 -.350E+02 -.455E+01 -.866E-02 -.775E-03 -.413E-02
0.209E+02 0.172E+03 0.504E+02 -.581E+02 -.182E+03 -.579E+02 0.374E+02 0.982E+01 0.774E+01 -.630E-02 -.244E-02 -.381E-02
0.166E+02 -.680E+01 -.878E+01 -.224E+02 0.523E+01 0.703E+01 0.631E+01 0.139E+01 0.170E+01 0.133E-03 0.261E-03 -.278E-03
0.376E+01 -.495E+02 0.486E+02 -.195E+01 0.554E+02 -.491E+02 -.132E+01 -.610E+01 0.154E-01 0.887E-03 -.455E-03 0.405E-03
-----------------------------------------------------------------------------------------------
0.163E+02 -.742E+02 -.133E+01 0.253E-13 -.753E-12 -.618E-12 -.164E+02 0.742E+02 0.139E+01 0.605E-01 -.233E-01 -.629E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37736 4.79439 6.96660 0.560947 0.457759 0.215902
2.23607 5.73828 7.46152 0.170580 -0.067630 0.122211
2.62203 5.21304 0.95637 -0.247882 0.458672 0.141873
2.36970 4.36430 4.63386 1.002406 0.163258 0.106579
3.48365 3.94298 5.59267 -0.663316 -0.105864 0.718925
4.02564 1.49221 6.03029 -0.440709 0.264060 0.097987
0.29895 2.98527 6.82122 0.827111 0.420399 0.280453
0.99900 3.67353 4.93157 -0.464203 1.101365 0.563400
7.34326 3.76849 8.67992 0.153280 0.300147 0.058879
7.85292 2.74151 7.54306 -0.050557 -0.060806 0.152060
7.76118 6.36034 7.63471 0.170405 -0.957787 -0.066595
6.87276 5.20085 8.24061 0.429344 -0.032444 -0.092194
7.10618 6.39313 4.77467 0.198861 0.638270 -0.025405
7.96450 5.94451 6.03395 -0.113456 -0.961014 -0.313852
8.60463 8.31406 4.54889 -0.203843 0.439861 0.050291
7.15189 7.88683 4.59381 -0.788568 -0.241280 -0.154455
8.19387 1.45339 3.04014 0.037521 -0.092456 0.118993
8.89215 0.69393 4.17707 -0.394674 0.211703 -0.131075
3.61870 3.88339 7.96968 0.343616 0.334515 -0.375452
4.31761 5.77917 6.89313 -0.107547 -0.043780 -0.347446
2.47972 7.01101 6.99180 -0.444975 -0.043323 -0.024101
2.01734 4.00007 1.08735 0.125174 0.297790 -0.410242
2.17087 6.03027 1.94341 -0.331735 -0.003342 0.067108
3.94668 5.06195 1.20905 -0.222845 -0.157105 -0.423607
2.75639 3.87863 3.41112 0.089836 0.163662 0.121416
2.28644 5.70076 4.51456 0.186586 0.340888 0.369234
4.68574 4.13181 5.00925 -0.010443 -0.181181 0.138836
5.15765 1.43213 5.31146 -0.454052 0.489889 0.016946
3.27225 0.42164 5.70342 0.187171 -0.112147 0.255613
4.30847 1.45335 7.35191 0.220655 -0.327699 -0.193439
0.99590 1.86063 6.83551 0.059691 -0.853415 0.210958
0.89200 3.72893 7.81847 -0.294621 0.071782 -0.205785
1.19416 2.54472 4.33613 0.070300 -1.031858 -0.107335
0.14755 4.34489 4.11058 -0.295115 -0.338520 0.166042
6.11203 3.24933 8.99970 0.369942 -0.607702 0.700378
8.11940 3.76213 0.75683 -0.011990 -0.002943 -0.255029
7.95254 1.57638 8.23365 0.670690 -0.370488 0.168713
6.79989 2.57310 6.72821 0.313316 -0.167285 -0.620068
7.26440 7.57289 7.91981 -0.330069 -0.261365 -0.403415
-0.04678 6.30876 8.22999 -0.869368 0.300741 0.061970
6.12284 5.70686 0.20131 0.270631 0.413584 0.291025
6.08302 4.82194 7.22093 -0.482341 0.047273 0.279100
7.57952 5.84683 3.59751 -0.642711 -0.064237 0.761753
5.82617 6.05297 4.90073 -0.171717 0.005943 0.106968
7.81214 4.57901 5.97690 -0.200156 0.210266 -0.030112
0.23303 6.07613 5.73491 0.018341 0.368676 0.194815
0.00629 8.26985 5.85766 0.223124 0.184670 0.068026
0.31462 7.51060 3.74932 -0.446824 -0.054456 0.043568
6.45656 8.45601 5.63408 0.606623 -0.176446 -0.351950
6.49317 8.15470 3.44024 -0.014198 -0.034721 -0.310716
8.52455 0.78792 1.90285 -0.501553 0.153247 -0.628502
6.83294 1.48525 3.28861 0.287843 -0.168478 -0.606757
1.21473 0.55000 4.01412 -0.294978 0.029483 -0.228080
8.40878 1.40511 5.27392 0.284221 -0.179389 -0.422456
2.28890 5.90197 8.86436 0.356474 0.148290 0.329876
3.21448 2.57690 5.73240 0.217240 -0.019423 0.231131
1.23281 5.49676 7.17403 0.551646 -0.174561 -0.037408
8.45421 2.51561 3.02921 0.490870 -0.123049 -0.445550
-----------------------------------------------------------------------------------
total drift: 0.006237 -0.002735 0.001094
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -312.8720335992 eV
energy without entropy= -312.8961413874 energy(sigma->0) = -312.88006953
d Force = 0.7610472E+00[ 0.276E+00, 0.125E+01] d Energy = 0.7609366E+00 0.111E-03
d Force = 0.2940171E+03[ 0.288E+03, 0.300E+03] d Ewald = 0.2941174E+03-0.100E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.760937 1 .order -0.761047 -1.246237 -0.275858
(g-gl).g = 0.217E+01 g.g = 0.245E+01 gl.gl = 0.254E+01
g(Force) = 0.245E+01 g(Stress)= 0.000E+00 ortho = 0.250E-01
gamma = 0.85219
trial = 0.50393
opt step = 0.64718 (harmonic = 0.64718) maximal distance =0.08421562
next E = -312.911354 (d E = -0.80026)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1114175E+00 (-0.7463242E+01)
number of electron 338.0000000 magnetization
augmentation part 48.4212440 magnetization
free energy = -0.312760615752E+03 energy without entropy= -0.312784510366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.1487808E+00 (-0.1682074E+00)
number of electron 338.0000000 magnetization
augmentation part 48.4434785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8881
0.8881
free energy = -0.312909396537E+03 energy without entropy= -0.312933443565E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 3990
total energy-change (2. order) : 0.1436490E-03 (-0.2198393E-02)
number of electron 338.0000000 magnetization
augmentation part 48.4278039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
1.0087 2.0034
free energy = -0.312909252888E+03 energy without entropy= -0.312933232269E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.1619438E-02 (-0.1358996E-02)
number of electron 338.0000000 magnetization
augmentation part 48.4187362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
2.2991 0.9028 0.7071
free energy = -0.312910872326E+03 energy without entropy= -0.312935013800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.8974514E-04 (-0.3258526E-03)
number of electron 338.0000000 magnetization
augmentation part 48.4213395 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
2.4425 0.8934 0.9167 0.9167
free energy = -0.312910962071E+03 energy without entropy= -0.312934988077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1484633E-03 (-0.1084414E-03)
number of electron 338.0000000 magnetization
augmentation part 48.4219228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.4601 1.0140 1.0140 0.8554 0.8554
free energy = -0.312910813608E+03 energy without entropy= -0.312934903041E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.6989721E-05 (-0.1944655E-04)
number of electron 338.0000000 magnetization
augmentation part 48.4230265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
2.4514 0.9851 0.9851 1.1107 1.1107 0.6573
free energy = -0.312910806618E+03 energy without entropy= -0.312934820328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 2217
total energy-change (2. order) : 0.5375041E-05 (-0.1688160E-05)
number of electron 338.0000000 magnetization
augmentation part 48.4230265 magnetization
free energy = -0.312910801243E+03 energy without entropy= -0.312934843636E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.207 13.574 0.000 0.005 0.008 -0.001 -0.017 -0.025
13.574 18.050 0.000 0.007 0.011 -0.001 -0.022 -0.033
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 582.90351 -1880.41621 -5873.77787 -147.73392 -29.02887 -234.90970
Hartree 8894.57722 6592.99430 3050.80965 -34.68641 -149.53054 -167.91057
E(xc) -1776.64920 -1776.41185 -1777.22981 -0.63931 0.73393 -0.29250
Local -14667.49146 -9924.76318 -2382.53328 158.75319 230.03382 398.60216
n-local -1553.35065 -1555.17466 -1548.03441 -1.18513 1.41469 0.06265
augment 645.33581 651.66023 646.31790 2.54577 -7.18112 1.10877
Kinetic 7262.53316 7282.94102 7244.79247 28.06467 -48.01472 10.23819
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.2600978 -3.2888473 -33.7738434 5.1188638 -1.5728092 6.8990093
in kB -13.5782115 -7.1335410 -73.2557870 11.1028641 -3.4114380 14.9640167
external PRESSURE = -31.3225132 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.173E+02 -.737E+02 -.608E+01 -.275E-12 0.121E-12 0.696E-12 -.174E+02 0.737E+02 0.613E+01 0.505E-01 -.249E-01 -.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38343 4.79630 6.96199 0.696091 0.525933 0.528233
2.24304 5.74137 7.46868 0.134947 -0.140594 0.019924
2.62601 5.21624 0.96233 -0.155444 0.621328 0.330562
2.37009 4.36543 4.62987 1.268452 -0.034622 0.353454
3.49297 3.94217 5.59611 -0.952254 -0.029483 0.640025
4.03111 1.48943 6.03049 -0.457278 0.238331 0.109831
0.29530 2.98010 6.81888 0.836692 0.524781 0.419927
1.00738 3.65964 4.92910 -0.660962 1.621133 0.624362
7.33977 3.76620 8.69127 0.221630 0.176232 0.061187
7.84526 2.73996 7.55105 0.117467 -0.173413 0.206057
7.75275 6.35508 7.63716 0.496979 -0.940754 -0.125203
6.87517 5.19496 8.24598 0.289373 -0.082309 0.042459
7.10170 6.38750 4.77329 0.168836 1.155125 0.086968
7.96901 5.94783 6.03497 -0.906344 -1.276475 -0.255240
8.59504 8.32079 4.54167 -0.192421 0.329694 0.141765
7.15171 7.89128 4.58434 -1.144722 -0.278024 0.063128
8.19141 1.45919 3.01788 0.295810 -0.002398 0.549709
8.89494 0.69227 4.16677 -0.652128 0.464565 -0.525321
3.63489 3.89255 7.97861 0.279296 0.395743 -0.550451
4.32343 5.78580 6.88371 -0.210488 -0.082735 -0.383294
2.47891 7.01341 6.99530 -0.406283 -0.034144 -0.008558
2.01787 4.00780 1.09257 0.160852 0.271627 -0.402999
2.16768 6.03948 1.95292 -0.229253 -0.158116 -0.113724
3.95528 5.06919 1.22557 -0.456737 -0.166886 -0.435778
2.77450 3.87394 3.41559 0.014307 0.196729 0.049509
2.28254 5.69756 4.51075 0.142579 0.426883 0.357948
4.68913 4.12849 5.01044 0.150161 -0.135481 0.092437
5.15948 1.42548 5.31028 -0.403035 0.546348 -0.041185
3.27473 0.42034 5.70249 0.146168 -0.087977 0.246892
4.31707 1.44516 7.34986 0.216571 -0.320050 -0.123548
0.98908 1.85615 6.83744 0.089172 -0.943902 0.182869
0.89488 3.72504 7.81672 -0.340640 0.063880 -0.263360
1.21170 2.54130 4.33791 0.130980 -1.536696 -0.294140
0.14655 4.32969 4.10532 -0.216505 -0.382770 0.247038
6.10773 3.24865 9.01786 0.465833 -0.583024 0.662949
8.12281 3.75681 0.76504 -0.056175 0.020227 -0.305684
7.95102 1.56955 8.23914 0.654636 -0.253883 0.135131
6.79670 2.56862 6.73894 0.189744 -0.177625 -0.696654
7.24303 7.55767 7.91956 -0.373304 -0.113123 -0.367751
-0.04276 6.32396 8.22578 -1.077615 0.256047 0.035681
6.12194 5.69830 0.20803 0.335051 0.474406 0.297221
6.07689 4.81394 7.23532 -0.421989 0.032949 0.181167
7.57082 5.83951 3.60393 -0.583967 -0.181055 0.616006
5.81591 6.06801 4.89997 -0.132236 -0.072400 0.137267
7.79989 4.57432 5.97022 -0.160357 0.295588 0.030843
0.21908 6.06938 5.73910 0.663238 0.497161 0.077288
-0.01835 8.27594 5.85554 0.332618 0.126888 0.122089
0.30123 7.50758 3.74950 -0.378663 -0.083503 0.031616
6.44885 8.46931 5.63024 0.799232 -0.386392 -0.603880
6.49274 8.16016 3.43161 -0.007843 -0.062325 -0.283080
8.51348 0.79526 1.88353 -0.511200 0.095822 -0.727826
6.83573 1.50389 3.28248 0.231033 -0.189329 -0.669629
1.21129 0.53985 3.99268 -0.165028 0.133735 -0.182693
8.41347 1.41903 5.25256 0.309379 -0.205325 -0.323735
2.30386 5.90601 8.87159 0.338202 0.174449 0.245253
3.22370 2.57837 5.74072 0.137435 -0.067723 0.228778
1.24020 5.49728 7.18087 0.534231 -0.184806 0.010603
8.47040 2.52296 3.01755 0.405873 -0.298262 -0.482447
-----------------------------------------------------------------------------------
total drift: 0.001218 -0.007915 -0.000113
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -312.9108012433 eV
energy without entropy= -312.9348436362 energy(sigma->0) = -312.91881537
d Force = 0.3888748E-01[-0.645E-03, 0.784E-01] d Energy = 0.3876764E-01 0.120E-03
d Force = 0.8140983E+02[ 0.809E+02, 0.819E+02] d Ewald = 0.8141249E+02-0.266E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8376074E+00 (-0.6027964E+02)
number of electron 338.0000022 magnetization
augmentation part 48.4318841 magnetization
free energy = -0.312073199236E+03 energy without entropy= -0.312096950968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1430008E+01 (-0.1606906E+01)
number of electron 338.0000023 magnetization
augmentation part 48.5313564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8202
0.8202
free energy = -0.313503207008E+03 energy without entropy= -0.313527154008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.2275925E-01 (-0.2202738E-01)
number of electron 338.0000023 magnetization
augmentation part 48.4455997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3822
0.9798 1.7847
free energy = -0.313480447754E+03 energy without entropy= -0.313504751994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.5945662E-02 (-0.1242654E-01)
number of electron 338.0000023 magnetization
augmentation part 48.4008748 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
2.2195 0.8192 0.8192
free energy = -0.313486393416E+03 energy without entropy= -0.313510705642E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2223067E-02 (-0.2877066E-02)
number of electron 338.0000023 magnetization
augmentation part 48.4088671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
2.4180 0.8696 0.9598 0.9598
free energy = -0.313488616484E+03 energy without entropy= -0.313513247179E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.9415162E-03 (-0.9163685E-03)
number of electron 338.0000023 magnetization
augmentation part 48.4110186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
2.4625 1.0467 1.0467 0.7920 0.7920
free energy = -0.313487674967E+03 energy without entropy= -0.313512063178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1285702E-03 (-0.1977035E-03)
number of electron 338.0000023 magnetization
augmentation part 48.4142169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
2.4483 1.0301 1.0301 1.0947 1.0947 0.6279
free energy = -0.313487546397E+03 energy without entropy= -0.313512105870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 8) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.8270714E-04 (-0.2613031E-04)
number of electron 338.0000023 magnetization
augmentation part 48.4173830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.4681 1.3329 1.3329 1.0031 1.0031 0.9025 0.6082
free energy = -0.313487463690E+03 energy without entropy= -0.313511984253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 9) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1073216E-04 (-0.1089977E-04)
number of electron 338.0000023 magnetization
augmentation part 48.4167862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
2.5464 1.8805 1.0492 1.0492 1.0418 0.9846 0.9846 0.6126
free energy = -0.313487452958E+03 energy without entropy= -0.313512009620E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 10) ---------------------------------------
eigenvalue-minimisations : 3324
total energy-change (2. order) : 0.8525687E-05 (-0.3750665E-05)
number of electron 338.0000023 magnetization
augmentation part 48.4167862 magnetization
free energy = -0.313487444432E+03 energy without entropy= -0.313512033323E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4934 2 -57.4796 3 -60.4588 4 -58.6994 5 -58.5491
6 -60.7593 7 -59.0474 8 -58.7007 9 -58.9366 10 -58.9499
11 -59.3588 12 -58.9292 13 -58.9301 14 -59.3854 15 -58.6848
16 -58.6762 17 -57.8533 18 -58.4763 19 -81.4635 20 -81.4077
21 -80.7420 22 -81.3541 23 -80.9758 24 -81.0335 25 -81.4492
26 -81.8341 27 -81.5336 28 -81.5231 29 -81.3606 30 -81.4257
31 -81.8624 32 -82.2709 33 -81.8267 34 -81.9204 35 -81.4217
36 -81.9954 37 -81.5248 38 -81.7267 39 -82.0633 40 -82.2789
41 -81.6487 42 -81.7605 43 -81.8613 44 -81.7381 45 -82.2337
46 -82.6493 47 -81.6845 48 -81.7104 49 -81.5786 50 -81.7603
51 -81.1872 52 -81.0511 53 -81.3814 54 -81.7470 55 -77.2028
56 -77.6624 57 -38.4199 58 -37.9698
E-fermi : -2.2603 XC(G=0): -7.8893 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.2639 2.00000
3 -28.1242 2.00000
4 -28.0915 2.00000
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166 -2.9393 2.00002
167 -2.7766 2.00160
168 -2.4394 2.02122
169 -2.4178 1.97370
170 1.5634 -0.00000
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175 4.4443 0.00000
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180 5.5381 0.00000
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184 5.9976 0.00000
185 6.2128 0.00000
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204 8.3292 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -28.1302 2.00000
4 -28.0927 2.00000
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24 -25.8592 2.00000
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27 -25.7040 2.00000
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29 -25.6143 2.00000
30 -25.5857 2.00000
31 -25.5641 2.00000
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34 -25.3870 2.00000
35 -25.1825 2.00000
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38 -22.2104 2.00000
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164 -3.2790 2.00000
165 -3.0390 2.00000
166 -2.9355 2.00002
167 -2.7666 2.00201
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170 1.5643 -0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 395.92601 -2015.88562 -5760.13537 -131.84410 -91.44235 -204.91997
Hartree 8733.64265 6461.72393 3133.51799 -18.64587 -199.13901 -156.38430
E(xc) -1776.49031 -1776.12219 -1776.89805 -0.61841 0.70456 -0.22636
Local -14324.39287 -9655.75301 -2577.54124 125.51356 341.42828 360.90952
n-local -1553.52211 -1554.06954 -1548.35532 -1.74606 1.65722 -0.34251
augment 645.82108 651.20093 646.42708 2.87373 -7.35497 0.89390
Kinetic 7266.49583 7275.41628 7242.70520 31.25023 -48.16270 7.76390
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.6382301 -7.6077176 -34.3982050 6.7830897 -2.3089784 7.6941707
in kB -14.3983842 -16.5012117 -74.6100333 14.7125859 -5.0081961 16.6887294
external PRESSURE = -35.1698764 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.124E+03 0.343E+02 -.408E+03 0.157E+03 -.354E+02 0.454E+03 -.322E+02 0.125E+01 -.456E+02 0.111E-01 0.160E-01 -.587E-02
-.154E+02 0.462E+03 -.373E+03 0.198E+02 -.509E+03 0.399E+03 -.401E+01 0.475E+02 -.262E+02 0.579E-02 0.163E-01 -.786E-02
0.232E+03 0.238E+03 0.701E+02 -.277E+03 -.247E+03 -.106E+03 0.450E+02 0.910E+01 0.355E+02 0.503E-03 0.145E-01 0.497E-02
0.204E+03 -.441E+03 -.366E+03 -.227E+03 0.492E+03 0.378E+03 0.227E+02 -.519E+02 -.127E+02 0.869E-02 -.121E-01 -.165E-02
-.195E+03 -.276E+03 -.436E+03 0.243E+03 0.281E+03 0.461E+03 -.485E+02 -.537E+01 -.252E+02 0.151E-01 -.182E-01 0.192E-02
0.167E+03 -.338E+03 -.488E+03 -.200E+03 0.358E+03 0.528E+03 0.332E+02 -.198E+02 -.406E+02 -.136E-02 -.113E-01 -.620E-02
0.194E+03 -.947E+01 -.104E+02 -.230E+03 -.607E+01 -.295E+02 0.367E+02 0.156E+02 0.400E+02 -.313E-02 -.774E-03 -.784E-03
0.949E+02 0.116E+03 0.578E+03 -.777E+02 -.140E+03 -.626E+03 -.174E+02 0.245E+02 0.484E+02 0.119E-01 -.104E-01 -.535E-02
0.382E+03 -.917E+02 0.249E+03 -.438E+03 0.779E+02 -.244E+03 0.560E+02 0.138E+02 -.422E+01 -.744E-03 -.140E-01 0.680E-02
0.982E+02 0.208E+03 0.132E+03 -.108E+03 -.259E+03 -.139E+03 0.949E+01 0.512E+02 0.666E+01 0.865E-02 0.195E-02 0.653E-02
-.283E+03 -.145E+03 0.315E+02 0.341E+03 0.154E+03 -.461E+02 -.567E+02 -.817E+01 0.146E+02 0.126E-01 -.108E-01 0.526E-02
-.210E+03 -.102E+03 -.348E+03 0.227E+03 0.102E+03 0.397E+03 -.169E+02 -.173E+00 -.495E+02 0.105E-01 -.115E-01 0.729E-02
-.279E+03 0.586E+02 0.488E+03 0.311E+03 -.923E+02 -.520E+03 -.321E+02 0.337E+02 0.320E+02 0.950E-02 -.197E-01 0.237E-02
0.332E+03 -.132E+03 -.199E+03 -.359E+03 0.157E+03 0.238E+03 0.278E+02 -.249E+02 -.400E+02 -.663E-03 -.694E-02 0.933E-02
0.392E+03 -.648E+02 0.558E+03 -.420E+03 0.774E+02 -.607E+03 0.282E+02 -.128E+02 0.486E+02 0.180E-02 -.151E-01 0.702E-02
-.893E+02 0.187E+03 0.390E+03 0.100E+03 -.212E+03 -.437E+03 -.116E+02 0.254E+02 0.469E+02 0.111E-01 0.453E-02 -.606E-02
0.428E+03 -.755E+02 0.279E+03 -.481E+03 0.798E+02 -.269E+03 0.523E+02 -.440E+01 -.101E+02 -.252E-03 0.109E-01 0.709E-02
-.489E+03 0.152E+03 0.367E+03 0.542E+03 -.159E+03 -.376E+03 -.531E+02 0.731E+01 0.794E+01 0.476E-02 0.199E-02 0.102E-01
0.152E+03 -.369E+02 -.665E+02 -.170E+03 0.630E+02 0.106E+03 0.186E+02 -.261E+02 -.392E+02 0.406E-02 0.108E-01 0.156E-01
-.891E+01 -.350E+03 -.165E+03 -.117E+01 0.387E+03 0.167E+03 0.102E+02 -.359E+02 -.270E+01 -.979E-02 -.102E-01 -.671E-02
0.392E+02 0.167E+03 0.323E+02 -.764E+02 -.176E+03 -.390E+02 0.366E+02 0.923E+01 0.693E+01 -.675E-02 0.118E-01 0.462E-02
0.191E+02 -.588E+01 -.863E+01 -.254E+02 0.410E+01 0.688E+01 0.641E+01 0.148E+01 0.181E+01 0.903E-03 -.543E-03 0.107E-02
-.243E+01 -.465E+02 0.470E+02 0.429E+01 0.516E+02 -.474E+02 -.165E+01 -.574E+01 -.508E-01 0.155E-02 0.359E-02 -.233E-03
-----------------------------------------------------------------------------------------------
0.158E+02 -.672E+02 -.603E+01 0.373E-13 -.220E-12 0.682E-12 -.159E+02 0.672E+02 0.593E+01 0.591E-01 0.424E-01 0.111E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.41664 4.81463 6.96391 0.074087 0.346245 0.687265
2.26413 5.74555 7.48727 0.346461 0.018007 0.136824
2.63208 5.24027 0.98588 0.114928 0.438037 0.406753
2.40368 4.36739 4.62888 0.168421 -0.233530 0.418260
3.49205 3.93937 5.62126 0.040980 0.104990 0.098582
4.03318 1.48853 6.03382 -0.042650 -0.079459 0.121039
0.30759 2.98052 6.82376 0.421533 -0.358566 0.244129
1.01157 3.66620 4.93888 0.073710 -0.605300 -0.471397
7.33663 3.76493 8.72149 0.024314 -0.577298 -0.051047
7.82892 2.73160 7.57653 0.425116 -0.539763 -0.019413
7.74422 6.31761 7.64014 0.180129 0.088642 -0.391248
6.88871 5.17797 8.26062 -0.609889 -0.235982 0.508057
7.09470 6.40298 4.77204 -0.691894 0.755748 0.486620
7.95712 5.92341 6.03100 -1.346696 -0.550270 0.010421
8.56589 8.34624 4.52708 -0.432051 -0.416150 0.251509
7.12185 7.89539 4.56203 -0.167257 0.394295 0.213559
8.19279 1.47378 2.97579 0.553578 0.099767 0.160611
8.88526 0.70001 4.12726 -0.444603 0.345484 -0.895844
3.68297 3.92585 7.98701 0.304131 0.231546 -0.438430
4.33270 5.80043 6.85007 0.051139 0.289763 -0.458868
2.46641 7.01861 7.00391 -0.248893 -0.064232 0.058316
2.02333 4.03433 1.09539 0.070462 0.098048 -0.294694
2.15374 6.05867 1.97402 -0.084568 -0.230182 -0.170042
3.96527 5.08319 1.25611 -0.648162 -0.084464 -0.267712
2.82061 3.86713 3.42818 -0.065034 0.334766 0.070442
2.27633 5.70044 4.51032 0.365240 0.230722 0.330805
4.70154 4.11660 5.01582 -0.101206 -0.088902 0.350559
5.15373 1.42273 5.30624 -0.184059 0.604045 -0.264687
3.28477 0.41478 5.70647 -0.103798 -0.044321 0.158299
4.34436 1.41623 7.34150 0.151350 -0.203306 0.216504
0.97414 1.82058 6.84700 -0.073690 -0.188286 0.124370
0.89341 3.71685 7.80551 0.063310 0.260738 0.051374
1.25935 2.49318 4.33485 -0.083335 0.918983 0.798000
0.13847 4.28146 4.09839 -0.023131 -0.264576 0.378828
6.10884 3.23195 0.04116 0.684272 -0.313990 0.388051
8.12998 3.74387 0.77794 0.154084 0.165745 -0.153636
7.96402 1.54578 8.25648 0.420214 0.319761 -0.119635
6.79351 2.55274 6.74815 0.268454 -0.163833 -0.385791
7.17947 7.51632 7.90950 -0.253140 -0.395556 -0.498283
-0.06029 6.36893 8.21606 -0.642653 -0.027406 0.149404
6.12826 5.68884 0.23264 0.686037 0.414252 0.094032
6.05055 4.79458 7.27632 0.016685 0.010924 0.171873
7.53382 5.81636 3.63598 -0.217810 -0.362729 0.009184
5.78657 6.10414 4.90157 0.164855 -0.056203 0.232450
7.76483 4.57006 5.95414 -0.145145 -0.117684 -0.055880
0.20086 6.06510 5.75166 1.054582 0.350721 -0.030280
-0.07206 8.29457 5.85332 0.426588 0.169535 -0.095669
0.25769 7.49781 3.75075 -0.262787 0.024141 0.070905
6.44991 8.49297 5.60501 0.415596 -0.409904 -0.488505
6.49145 8.17235 3.40253 -0.279179 -0.161652 -0.379758
8.47238 0.81624 1.81604 -0.454463 0.165130 -0.283488
6.84870 1.54611 3.24978 0.003450 -0.140113 -0.604831
1.19838 0.51763 3.93384 -0.130577 0.036022 -0.242127
8.43328 1.44891 5.19029 0.135736 -0.003412 0.144763
2.35033 5.92071 8.89615 0.098688 0.497207 -0.393468
3.25053 2.58033 5.76762 -0.548412 0.119350 0.299801
1.27260 5.49382 7.19841 0.106913 -0.304162 0.065946
8.52174 2.53386 2.97571 0.220041 -0.611383 -0.452800
-----------------------------------------------------------------------------------
total drift: 0.006376 -0.002533 0.006721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -313.4874444322 eV
energy without entropy= -313.5120333227 energy(sigma->0) = -313.49564073
d Force = 0.5828330E+00[ 0.280E+00, 0.886E+00] d Energy = 0.5766432E+00 0.619E-02
d Force = 0.2087900E+03[ 0.206E+03, 0.211E+03] d Ewald = 0.2088041E+03-0.141E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.576643 1 .order -0.582833 -0.885940 -0.279726
(g-gl).g = 0.167E+01 g.g = 0.167E+01 gl.gl = 0.245E+01
g(Force) = 0.167E+01 g(Stress)= 0.000E+00 ortho =-0.450E-02
gamma = 0.67947
trial = 0.53258
opt step = 0.80335 (harmonic = 0.77833) maximal distance =0.09488550
next E = -313.557740 (d E = -0.64694)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2476786E+00 (-0.1559382E+02)
number of electron 338.0000010 magnetization
augmentation part 48.4155327 magnetization
free energy = -0.313239774383E+03 energy without entropy= -0.313264286014E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3155232E+00 (-0.3564784E+00)
number of electron 338.0000010 magnetization
augmentation part 48.4466197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8826
0.8826
free energy = -0.313555297589E+03 energy without entropy= -0.313579822366E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.2163848E-02 (-0.4872352E-02)
number of electron 338.0000010 magnetization
augmentation part 48.4187367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4781
0.9993 1.9569
free energy = -0.313553133742E+03 energy without entropy= -0.313578006241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.2642115E-02 (-0.2840834E-02)
number of electron 338.0000010 magnetization
augmentation part 48.4067555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3064
2.2957 0.8560 0.7675
free energy = -0.313555775857E+03 energy without entropy= -0.313581140381E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.3314272E-03 (-0.6959223E-03)
number of electron 338.0000010 magnetization
augmentation part 48.4093654 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3099
2.4376 0.8826 0.9597 0.9597
free energy = -0.313556107284E+03 energy without entropy= -0.313581601280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.3185539E-03 (-0.2422978E-03)
number of electron 338.0000010 magnetization
augmentation part 48.4099264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.4480 0.8930 0.8930 1.0278 1.0278
free energy = -0.313555788730E+03 energy without entropy= -0.313581293195E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.2095407E-04 (-0.4167117E-04)
number of electron 338.0000010 magnetization
augmentation part 48.4112380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2344
2.4444 1.0156 1.0156 1.1216 1.1216 0.6875
free energy = -0.313555767776E+03 energy without entropy= -0.313581344889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 2901
total energy-change (2. order) : 0.1738888E-04 (-0.5671746E-05)
number of electron 338.0000010 magnetization
augmentation part 48.4119130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.4823 1.6345 1.0257 1.0257 1.0883 0.8723 0.6224
free energy = -0.313555750387E+03 energy without entropy= -0.313581363379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 2415
total energy-change (2. order) : 0.5483980E-05 (-0.1879488E-05)
number of electron 338.0000010 magnetization
augmentation part 48.4119130 magnetization
free energy = -0.313555744903E+03 energy without entropy= -0.313581441631E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.5385 2 -57.5281 3 -60.4654 4 -58.7578 5 -58.5893
6 -60.7609 7 -59.0922 8 -58.6955 9 -58.9896 10 -58.9619
11 -59.3680 12 -58.9695 13 -58.9261 14 -59.4122 15 -58.6290
16 -58.6598 17 -57.8218 18 -58.4566 19 -81.4774 20 -81.4962
21 -80.7797 22 -81.3857 23 -80.9933 24 -80.9971 25 -81.5048
26 -81.8590 27 -81.4476 28 -81.4829 29 -81.3381 30 -81.4080
31 -81.8081 32 -82.4286 33 -81.5692 34 -82.0255 35 -81.3973
36 -82.0676 37 -81.4907 38 -81.7569 39 -81.9658 40 -82.3412
41 -81.6041 42 -81.7855 43 -81.9452 44 -81.6344 45 -82.3160
46 -82.7024 47 -81.6418 48 -81.6704 49 -81.5653 50 -81.7751
51 -81.1046 52 -81.0576 53 -81.3222 54 -81.7662 55 -77.2331
56 -77.7298 57 -38.5130 58 -37.8925
E-fermi : -2.2925 XC(G=0): -7.8951 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.8867 2.00000
2 -28.2760 2.00000
3 -28.1168 2.00000
4 -28.0463 2.00000
5 -27.9226 2.00000
6 -27.8689 2.00000
7 -27.7904 2.00000
8 -27.7223 2.00000
9 -27.6185 2.00000
10 -27.4391 2.00000
11 -27.2836 2.00000
12 -27.2135 2.00000
13 -27.1186 2.00000
14 -27.0650 2.00000
15 -26.8338 2.00000
16 -26.6015 2.00000
17 -26.4330 2.00000
18 -26.3828 2.00000
19 -26.1631 2.00000
20 -26.1042 2.00000
21 -26.0864 2.00000
22 -25.9958 2.00000
23 -25.9145 2.00000
24 -25.8550 2.00000
25 -25.7799 2.00000
26 -25.7571 2.00000
27 -25.6817 2.00000
28 -25.6250 2.00000
29 -25.6015 2.00000
30 -25.5574 2.00000
31 -25.5398 2.00000
32 -25.4533 2.00000
33 -25.4391 2.00000
34 -25.4107 2.00000
35 -25.1409 2.00000
36 -25.0695 2.00000
37 -22.9436 2.00000
38 -22.2560 2.00000
39 -16.1710 2.00000
40 -16.1398 2.00000
41 -15.7118 2.00000
42 -15.1821 2.00000
43 -14.8153 2.00000
44 -14.6553 2.00000
45 -13.8461 2.00000
46 -13.6575 2.00000
47 -13.3262 2.00000
48 -13.1324 2.00000
49 -13.0510 2.00000
50 -12.3643 2.00000
51 -12.0854 2.00000
52 -11.8866 2.00000
53 -11.5356 2.00000
54 -11.3441 2.00000
55 -11.2235 2.00000
56 -11.0713 2.00000
57 -10.8645 2.00000
58 -10.8136 2.00000
59 -10.6274 2.00000
60 -10.4866 2.00000
61 -10.3883 2.00000
62 -10.2856 2.00000
63 -10.1958 2.00000
64 -10.1734 2.00000
65 -10.0928 2.00000
66 -9.9899 2.00000
67 -9.9477 2.00000
68 -9.8152 2.00000
69 -9.7698 2.00000
70 -9.7023 2.00000
71 -9.6474 2.00000
72 -9.5885 2.00000
73 -9.4801 2.00000
74 -9.4413 2.00000
75 -9.3750 2.00000
76 -9.3228 2.00000
77 -9.2434 2.00000
78 -9.2381 2.00000
79 -9.2060 2.00000
80 -9.1598 2.00000
81 -9.1087 2.00000
82 -9.0527 2.00000
83 -8.9697 2.00000
84 -8.9135 2.00000
85 -8.7724 2.00000
86 -8.6752 2.00000
87 -8.6222 2.00000
88 -8.5669 2.00000
89 -8.4439 2.00000
90 -8.2860 2.00000
91 -8.1818 2.00000
92 -8.0933 2.00000
93 -7.8412 2.00000
94 -7.5837 2.00000
95 -7.2073 2.00000
96 -6.9771 2.00000
97 -6.8941 2.00000
98 -6.8390 2.00000
99 -6.7487 2.00000
100 -6.6797 2.00000
101 -6.6076 2.00000
102 -6.5138 2.00000
103 -6.4613 2.00000
104 -6.4003 2.00000
105 -6.2826 2.00000
106 -6.2424 2.00000
107 -6.1935 2.00000
108 -6.1735 2.00000
109 -6.0857 2.00000
110 -6.0031 2.00000
111 -5.9231 2.00000
112 -5.9077 2.00000
113 -5.8891 2.00000
114 -5.8612 2.00000
115 -5.7955 2.00000
116 -5.7806 2.00000
117 -5.7333 2.00000
118 -5.6734 2.00000
119 -5.6450 2.00000
120 -5.6008 2.00000
121 -5.5989 2.00000
122 -5.5666 2.00000
123 -5.5237 2.00000
124 -5.4958 2.00000
125 -5.4408 2.00000
126 -5.3752 2.00000
127 -5.3277 2.00000
128 -5.3023 2.00000
129 -5.2501 2.00000
130 -5.1701 2.00000
131 -5.1043 2.00000
132 -5.0969 2.00000
133 -5.0845 2.00000
134 -5.0497 2.00000
135 -4.9919 2.00000
136 -4.9759 2.00000
137 -4.9352 2.00000
138 -4.9003 2.00000
139 -4.8549 2.00000
140 -4.7899 2.00000
141 -4.7494 2.00000
142 -4.7288 2.00000
143 -4.6913 2.00000
144 -4.6598 2.00000
145 -4.6272 2.00000
146 -4.5838 2.00000
147 -4.5487 2.00000
148 -4.5092 2.00000
149 -4.4793 2.00000
150 -4.4107 2.00000
151 -4.3684 2.00000
152 -4.2849 2.00000
153 -4.2778 2.00000
154 -4.2256 2.00000
155 -4.1579 2.00000
156 -4.0932 2.00000
157 -4.0396 2.00000
158 -3.9629 2.00000
159 -3.9101 2.00000
160 -3.8055 2.00000
161 -3.7175 2.00000
162 -3.7049 2.00000
163 -3.5260 2.00000
164 -3.3110 2.00000
165 -3.0390 2.00000
166 -2.9749 2.00002
167 -2.7559 2.00504
168 -2.4691 2.01670
169 -2.4508 1.97561
170 1.5078 -0.00000
171 3.5224 0.00000
172 3.9201 0.00000
173 4.1303 0.00000
174 4.2023 0.00000
175 4.4038 0.00000
176 4.4918 0.00000
177 4.8625 0.00000
178 5.1350 0.00000
179 5.3410 0.00000
180 5.4528 0.00000
181 5.6270 0.00000
182 5.7101 0.00000
183 5.8046 0.00000
184 5.9711 0.00000
185 6.2105 0.00000
186 6.3527 0.00000
187 6.4027 0.00000
188 6.7835 0.00000
189 6.9161 0.00000
190 7.0014 0.00000
191 7.0421 0.00000
192 7.2089 0.00000
193 7.2918 0.00000
194 7.3262 0.00000
195 7.4568 0.00000
196 7.5685 0.00000
197 7.7179 0.00000
198 7.7575 0.00000
199 7.8873 0.00000
200 7.9846 0.00000
201 8.0323 0.00000
202 8.2014 0.00000
203 8.2615 0.00000
204 8.3184 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.8853 2.00000
2 -28.2746 2.00000
3 -28.1130 2.00000
4 -28.0608 2.00000
5 -27.9318 2.00000
6 -27.8687 2.00000
7 -27.7933 2.00000
8 -27.7177 2.00000
9 -27.6068 2.00000
10 -27.4524 2.00000
11 -27.2750 2.00000
12 -27.1939 2.00000
13 -27.1354 2.00000
14 -27.0682 2.00000
15 -26.8294 2.00000
16 -26.6017 2.00000
17 -26.4230 2.00000
18 -26.3984 2.00000
19 -26.1653 2.00000
20 -26.1010 2.00000
21 -26.0848 2.00000
22 -26.0331 2.00000
23 -25.9004 2.00000
24 -25.8339 2.00000
25 -25.7787 2.00000
26 -25.7656 2.00000
27 -25.6891 2.00000
28 -25.6274 2.00000
29 -25.5963 2.00000
30 -25.5621 2.00000
31 -25.5367 2.00000
32 -25.4508 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.586 18.066 0.001 0.006 0.012 -0.003 -0.019 -0.036
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 300.31510 -2081.68680 -5703.02059 -122.81051 -122.47080 -189.54898
Hartree 8651.36735 6397.35076 3175.62680 -11.08698 -224.06668 -150.17659
E(xc) -1776.38224 -1775.94795 -1776.70384 -0.60094 0.68990 -0.19306
Local -14148.96953 -9524.07635 -2676.18399 108.61245 397.25873 341.13486
n-local -1553.49196 -1553.44310 -1548.44640 -2.05159 1.74911 -0.54929
augment 646.05255 650.92491 646.49447 3.01224 -7.45231 0.78879
Kinetic 7268.42254 7271.46206 7241.80479 32.58901 -48.24623 6.53395
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.8046751 -9.5349597 -34.5472561 7.6636903 -2.5382812 7.9896897
in kB -14.7594049 -20.6814181 -74.9333265 16.6226170 -5.5055560 17.3297127
external PRESSURE = -36.7913832 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.733E+02 -.816E+01 -.332E+01 -.825E+02 0.754E+01 -.139E+01 0.900E+01 0.868E+00 0.549E+01 -.290E-02 0.150E-02 0.195E-02
0.204E+02 -.529E+02 -.636E+02 -.258E+02 0.443E+02 0.582E+02 0.594E+01 0.867E+01 0.562E+01 -.383E-03 -.522E-02 0.166E-02
-.349E+02 -.743E+02 -.474E+02 0.357E+02 0.743E+02 0.469E+02 -.480E+00 0.352E+00 0.977E+00 -.282E-02 -.106E-02 -.280E-02
-.396E+02 -.771E+01 0.415E+02 0.384E+02 0.233E+01 -.336E+02 0.839E+00 0.507E+01 -.749E+01 -.694E-03 0.206E-02 0.169E-02
0.867E+01 -.175E+02 0.113E+02 -.135E+02 0.239E+02 -.908E+01 0.538E+01 -.624E+01 -.234E+01 -.330E-02 0.555E-02 0.329E-02
0.141E+02 0.108E+03 -.144E+02 -.137E+02 -.107E+03 0.147E+02 -.224E+00 -.652E+00 -.121E+00 -.438E-02 0.716E-02 0.411E-02
0.290E+02 0.288E+02 0.984E+01 -.391E+02 -.261E+02 -.189E+02 0.103E+02 -.353E+01 0.915E+01 0.408E-02 0.656E-02 0.268E-02
-.222E+02 -.838E+01 -.598E+02 0.266E+02 0.112E+02 0.714E+02 -.398E+01 -.429E+01 -.124E+02 0.420E-02 0.488E-02 0.320E-02
-.333E+02 0.252E+02 -.116E+03 0.353E+02 -.229E+02 0.107E+03 -.204E+01 -.323E+01 0.869E+01 0.312E-02 0.502E-02 -.219E-02
-.608E+02 0.506E+02 -.108E+03 0.672E+02 -.428E+02 0.109E+03 -.587E+01 -.854E+01 -.141E+01 0.403E-02 0.791E-02 0.529E-03
0.354E+02 -.858E+02 -.109E+03 -.393E+02 0.791E+02 0.104E+03 0.392E+01 0.732E+01 0.455E+01 0.259E-02 -.879E-02 0.209E-03
-.731E+02 -.904E+02 -.182E+03 0.822E+02 0.896E+02 0.183E+03 -.102E+02 0.528E+00 -.494E+00 0.112E-02 -.281E-02 -.103E-02
0.600E+02 -.488E+02 0.656E+02 -.563E+02 0.552E+02 -.598E+02 -.477E+01 -.577E+01 -.511E+01 -.273E-03 -.857E-02 0.467E-02
0.979E+02 -.132E+03 -.451E+02 -.107E+03 0.140E+03 0.477E+02 0.795E+01 -.817E+01 -.241E+01 0.117E-02 -.821E-02 0.403E-02
0.128E+02 -.392E+02 0.127E+03 -.201E+02 0.449E+02 -.130E+03 0.678E+01 -.648E+01 0.356E+01 0.253E-02 -.577E-02 0.336E-02
0.751E+02 -.221E+02 0.104E+03 -.678E+02 0.175E+02 -.103E+03 -.692E+01 0.527E+01 -.991E+00 0.104E-03 -.785E-02 0.212E-02
-.178E+02 -.642E+02 0.161E+03 0.256E+02 0.708E+02 -.157E+03 -.703E+01 -.646E+01 -.449E+01 0.533E-02 0.610E-02 0.107E-03
-.370E+01 0.297E+02 0.190E+03 -.290E+01 -.328E+02 -.198E+03 0.626E+01 0.337E+01 0.725E+01 0.460E-02 0.483E-03 0.508E-02
-.216E+02 0.305E+03 -.371E+03 0.329E+02 -.339E+03 0.410E+03 -.110E+02 0.341E+02 -.391E+02 -.783E-02 0.752E-02 -.930E-03
-.718E+02 -.442E+03 -.430E+02 0.110E+03 0.485E+03 0.368E+02 -.381E+02 -.420E+02 0.566E+01 -.813E-02 -.935E-02 0.395E-02
-.102E+03 -.507E+03 -.764E+02 0.108E+03 0.557E+03 0.586E+02 -.704E+01 -.494E+02 0.179E+02 -.939E-03 -.172E-01 0.451E-02
0.764E+02 0.396E+03 -.933E+02 -.101E+03 -.446E+03 0.981E+02 0.244E+02 0.497E+02 -.503E+01 -.189E-02 0.949E-02 -.656E-02
0.288E+02 -.441E+03 -.104E+03 -.474E+02 0.473E+03 0.142E+03 0.186E+02 -.328E+02 -.385E+02 -.152E-02 -.163E-01 -.639E-02
-.331E+03 -.650E+02 -.205E+03 0.383E+03 0.588E+02 0.216E+03 -.527E+02 0.607E+01 -.110E+02 -.115E-01 -.295E-02 -.700E-02
-.245E+03 0.195E+03 0.450E+03 0.262E+03 -.215E+03 -.498E+03 -.176E+02 0.206E+02 0.485E+02 -.570E-02 0.116E-01 0.124E-02
-.156E+03 -.433E+03 0.214E+03 0.149E+03 0.490E+03 -.222E+03 0.668E+01 -.570E+02 0.820E+01 0.981E-04 -.105E-01 0.355E-02
-.223E+03 0.364E+02 0.380E+03 0.271E+03 -.299E+02 -.405E+03 -.479E+02 -.651E+01 0.255E+02 -.789E-02 0.719E-02 0.821E-02
-.908E+02 0.134E+03 0.315E+03 0.140E+03 -.138E+03 -.347E+03 -.492E+02 0.462E+01 0.319E+02 -.631E-02 0.111E-01 0.995E-02
0.846E+02 0.384E+03 0.900E+02 -.116E+03 -.431E+03 -.104E+03 0.311E+02 0.461E+02 0.139E+02 -.515E-02 0.220E-02 0.871E-02
0.553E+01 0.292E+03 -.572E+03 0.814E+01 -.296E+03 0.628E+03 -.135E+02 0.392E+01 -.556E+02 -.752E-02 0.133E-01 0.679E-03
-.236E+03 0.405E+03 -.290E+03 0.263E+03 -.454E+03 0.291E+03 -.271E+02 0.496E+02 -.805E+00 0.569E-02 0.153E-01 0.563E-02
-.156E+03 0.477E+02 -.349E+03 0.180E+03 -.217E+02 0.390E+03 -.235E+02 -.257E+02 -.403E+02 0.531E-02 0.881E-02 0.127E-02
-.174E+03 0.223E+03 0.328E+03 0.187E+03 -.267E+03 -.350E+03 -.132E+02 0.461E+02 0.230E+02 0.825E-02 0.196E-01 0.799E-02
0.155E+03 -.304E+02 0.433E+03 -.190E+03 0.546E+02 -.466E+03 0.351E+02 -.244E+02 0.340E+02 0.106E-01 0.757E-02 0.287E-02
0.331E+03 0.334E+03 -.419E+03 -.378E+03 -.355E+03 0.434E+03 0.469E+02 0.205E+02 -.150E+02 -.155E-02 0.148E-01 -.912E-02
-.132E+03 0.300E+02 -.402E+03 0.165E+03 -.315E+02 0.447E+03 -.326E+02 0.171E+01 -.458E+02 0.100E-01 0.154E-01 -.844E-02
-.181E+02 0.457E+03 -.362E+03 0.231E+02 -.503E+03 0.388E+03 -.465E+01 0.472E+02 -.256E+02 0.606E-02 0.162E-01 -.846E-02
0.226E+03 0.237E+03 0.676E+02 -.270E+03 -.247E+03 -.104E+03 0.447E+02 0.929E+01 0.360E+02 0.201E-02 0.153E-01 0.681E-02
0.206E+03 -.441E+03 -.360E+03 -.229E+03 0.491E+03 0.371E+03 0.233E+02 -.507E+02 -.122E+02 0.387E-02 -.162E-01 -.218E-02
-.202E+03 -.278E+03 -.433E+03 0.251E+03 0.285E+03 0.459E+03 -.489E+02 -.739E+01 -.251E+02 0.922E-02 -.165E-01 0.306E-03
0.163E+03 -.337E+03 -.485E+03 -.195E+03 0.357E+03 0.525E+03 0.329E+02 -.196E+02 -.399E+02 -.141E-02 -.113E-01 -.582E-02
0.189E+03 -.615E+01 -.137E+02 -.226E+03 -.919E+01 -.251E+02 0.374E+02 0.154E+02 0.390E+02 -.398E-02 -.118E-02 0.116E-02
0.908E+02 0.120E+03 0.576E+03 -.737E+02 -.147E+03 -.626E+03 -.171E+02 0.260E+02 0.489E+02 0.571E-02 -.104E-01 0.147E-02
0.380E+03 -.950E+02 0.245E+03 -.435E+03 0.819E+02 -.241E+03 0.551E+02 0.131E+02 -.409E+01 -.449E-02 -.127E-01 0.781E-02
0.968E+02 0.211E+03 0.132E+03 -.107E+03 -.263E+03 -.139E+03 0.103E+02 0.521E+02 0.682E+01 0.473E-02 0.462E-03 0.700E-02
-.287E+03 -.144E+03 0.305E+02 0.345E+03 0.154E+03 -.448E+02 -.570E+02 -.902E+01 0.143E+02 0.659E-02 -.142E-01 0.716E-02
-.209E+03 -.993E+02 -.348E+03 0.225E+03 0.996E+02 0.397E+03 -.161E+02 -.105E+00 -.495E+02 0.641E-02 -.974E-02 0.610E-02
-.277E+03 0.632E+02 0.483E+03 0.308E+03 -.971E+02 -.514E+03 -.315E+02 0.340E+02 0.314E+02 0.504E-02 -.185E-01 0.371E-02
0.328E+03 -.133E+03 -.198E+03 -.355E+03 0.158E+03 0.238E+03 0.272E+02 -.256E+02 -.406E+02 -.213E-02 -.648E-02 0.710E-02
0.389E+03 -.644E+02 0.558E+03 -.417E+03 0.774E+02 -.607E+03 0.276E+02 -.131E+02 0.492E+02 -.182E-02 -.143E-01 0.316E-02
-.878E+02 0.192E+03 0.377E+03 0.979E+02 -.217E+03 -.424E+03 -.105E+02 0.249E+02 0.469E+02 0.776E-02 0.567E-02 -.791E-02
0.429E+03 -.746E+02 0.270E+03 -.481E+03 0.794E+02 -.261E+03 0.526E+02 -.492E+01 -.103E+02 -.255E-03 0.107E-01 0.495E-02
-.489E+03 0.155E+03 0.369E+03 0.542E+03 -.163E+03 -.378E+03 -.527E+02 0.777E+01 0.829E+01 0.469E-02 0.347E-02 0.768E-02
0.149E+03 -.422E+02 -.669E+02 -.167E+03 0.695E+02 0.107E+03 0.182E+02 -.272E+02 -.395E+02 0.871E-02 0.123E-01 0.114E-01
-.735E+01 -.351E+03 -.158E+03 -.159E+01 0.388E+03 0.159E+03 0.894E+01 -.361E+02 -.190E+01 -.503E-02 -.101E-01 -.433E-02
0.464E+02 0.164E+03 0.258E+02 -.835E+02 -.173E+03 -.322E+02 0.362E+02 0.898E+01 0.673E+01 -.558E-02 0.128E-01 0.543E-02
0.203E+02 -.552E+01 -.865E+01 -.268E+02 0.363E+01 0.687E+01 0.646E+01 0.152E+01 0.187E+01 0.106E-02 -.101E-02 0.869E-03
-.482E+01 -.454E+02 0.465E+02 0.669E+01 0.502E+02 -.469E+02 -.176E+01 -.561E+01 -.492E-01 0.173E-02 0.348E-02 -.148E-03
-----------------------------------------------------------------------------------------------
0.151E+02 -.641E+02 -.605E+01 -.128E-12 0.130E-11 -.104E-11 -.152E+02 0.641E+02 0.595E+01 0.410E-01 0.241E-01 0.106E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.43352 4.82395 6.96489 -0.251197 0.244855 0.779347
2.27485 5.74767 7.49672 0.469768 0.108560 0.198317
2.63516 5.25250 0.99785 0.246169 0.347150 0.452950
2.42075 4.36839 4.62838 -0.344770 -0.309329 0.436945
3.49159 3.93794 5.63405 0.508837 0.161243 -0.161668
4.03424 1.48808 6.03552 0.171510 -0.261278 0.129946
0.31383 2.98073 6.82624 0.198395 -0.811324 0.123178
1.01370 3.66954 4.94385 0.386273 -1.453790 -0.871995
7.33504 3.76428 8.73686 -0.075578 -0.959270 -0.099304
7.82062 2.72735 7.58948 0.556300 -0.732782 -0.123894
7.73989 6.29856 7.64165 0.042898 0.621972 -0.531531
6.89559 5.16933 8.26807 -1.073689 -0.318904 0.743484
7.09114 6.41084 4.77140 -1.107354 0.572512 0.706424
7.95107 5.91100 6.02898 -1.562402 -0.171037 0.159276
8.55107 8.35918 4.51966 -0.540473 -0.790592 0.308314
7.10667 7.89748 4.55069 0.323136 0.734802 0.278522
8.19349 1.48120 2.95438 0.692424 0.152737 -0.039976
8.88033 0.70394 4.10718 -0.338174 0.269817 -1.092073
3.70741 3.94278 7.99128 0.309509 0.156895 -0.385149
4.33742 5.80787 6.83296 0.192686 0.471439 -0.495932
2.46005 7.02126 7.00828 -0.171609 -0.085402 0.095609
2.02610 4.04781 1.09682 0.022723 0.007681 -0.240546
2.14665 6.06843 1.98475 -0.011901 -0.268569 -0.204497
3.97034 5.09031 1.27163 -0.740223 -0.047698 -0.181051
2.84406 3.86367 3.43457 -0.111052 0.405269 0.085859
2.27318 5.70191 4.51010 0.481938 0.124225 0.318402
4.70785 4.11056 5.01856 -0.202054 -0.059252 0.469674
5.15081 1.42133 5.30419 -0.074146 0.635295 -0.381860
3.28987 0.41195 5.70850 -0.230788 -0.024751 0.116492
4.35823 1.40152 7.33726 0.118879 -0.149274 0.379688
0.96655 1.80249 6.85187 -0.140363 0.188098 0.089121
0.89266 3.71269 7.79981 0.282229 0.375628 0.234802
1.28358 2.46871 4.33329 -0.163796 1.855985 1.187030
0.13436 4.25693 4.09487 0.081271 -0.207836 0.453237
6.10941 3.22347 0.07314 0.790469 -0.175546 0.250959
8.13363 3.73730 0.78449 0.259592 0.237134 -0.080699
7.97062 1.53369 8.26529 0.296815 0.605040 -0.249582
6.79189 2.54467 6.75284 0.310962 -0.154803 -0.234010
7.14715 7.49529 7.90438 -0.175183 -0.548787 -0.563938
-0.06921 6.39180 8.21112 -0.475608 -0.154601 0.192239
6.13147 5.68404 0.24515 0.856338 0.384267 0.002497
6.03716 4.78473 7.29716 0.248437 0.014379 0.168460
7.51501 5.80460 3.65228 -0.036170 -0.468649 -0.313571
5.77165 6.12251 4.90238 0.300731 -0.047690 0.273327
7.74700 4.56790 5.94596 -0.135581 -0.337770 -0.103125
0.19160 6.06293 5.75805 1.255897 0.279720 -0.087405
-0.09937 8.30405 5.85219 0.481245 0.198341 -0.208178
0.23556 7.49285 3.75138 -0.200620 0.085217 0.091979
6.45045 8.50500 5.59218 0.211218 -0.421443 -0.423555
6.49080 8.17855 3.38774 -0.417417 -0.213294 -0.428289
8.45148 0.82691 1.78172 -0.421865 0.204773 -0.041228
6.85530 1.56758 3.23315 -0.109508 -0.107827 -0.571728
1.19181 0.50633 3.90392 -0.129580 -0.006171 -0.271796
8.44334 1.46410 5.15864 0.049179 0.105693 0.391525
2.37396 5.92818 8.90864 -0.011967 0.662053 -0.723770
3.26418 2.58133 5.78129 -0.892343 0.232772 0.342781
1.28907 5.49206 7.20733 -0.112914 -0.370168 0.093063
8.54784 2.53940 2.95444 0.112498 -0.785717 -0.443095
-----------------------------------------------------------------------------------
total drift: 0.004958 0.007372 0.005511
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -313.5557449034 eV
energy without entropy= -313.5814416308 energy(sigma->0) = -313.56431048
d Force = 0.6941914E-01[-0.338E-02, 0.142E+00] d Energy = 0.6830047E-01 0.112E-02
d Force = 0.1042943E+03[ 0.104E+03, 0.105E+03] d Ewald = 0.1042973E+03-0.294E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6105122E+00 (-0.5131915E+02)
number of electron 338.0000017 magnetization
augmentation part 48.4335532 magnetization
free energy = -0.312945238173E+03 energy without entropy= -0.312969159849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1142994E+01 (-0.1312431E+01)
number of electron 338.0000017 magnetization
augmentation part 48.5152994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8250
0.8250
free energy = -0.314088232240E+03 energy without entropy= -0.314112024182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.1147317E-01 (-0.1907538E-01)
number of electron 338.0000017 magnetization
augmentation part 48.4476480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
1.0040 1.7791
free energy = -0.314076759073E+03 energy without entropy= -0.314100541298E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.8314698E-02 (-0.1224762E-01)
number of electron 338.0000017 magnetization
augmentation part 48.4174693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.2295 0.8064 0.8064
free energy = -0.314085073771E+03 energy without entropy= -0.314108756602E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1093521E-02 (-0.2046154E-02)
number of electron 338.0000017 magnetization
augmentation part 48.4223784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.4627 0.9742 0.9742 0.8863
free energy = -0.314086167292E+03 energy without entropy= -0.314109901591E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1047304E-02 (-0.1033024E-02)
number of electron 338.0000017 magnetization
augmentation part 48.4228191 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
2.4786 1.0376 1.0376 0.8726 0.8726
free energy = -0.314085119988E+03 energy without entropy= -0.314108813865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 7) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.1478234E-05 (-0.2251922E-03)
number of electron 338.0000017 magnetization
augmentation part 48.4259162 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.4769 1.0014 1.0014 1.1462 1.1462 0.5524
free energy = -0.314085121466E+03 energy without entropy= -0.314108889461E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 8) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5016135E-04 (-0.2803314E-04)
number of electron 338.0000017 magnetization
augmentation part 48.4284089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2257
2.5151 1.3284 1.3284 0.9865 0.9865 0.8857 0.5493
free energy = -0.314085071305E+03 energy without entropy= -0.314108794058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 9) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.5890615E-07 (-0.7866262E-05)
number of electron 338.0000017 magnetization
augmentation part 48.4284089 magnetization
free energy = -0.314085071246E+03 energy without entropy= -0.314108796427E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4717 2 -57.4199 3 -60.5100 4 -58.6943 5 -58.5260
6 -60.7837 7 -58.9921 8 -58.7092 9 -58.9480 10 -58.9157
11 -59.3131 12 -58.9230 13 -58.9350 14 -59.3499 15 -58.6279
16 -58.7196 17 -57.8710 18 -58.5193 19 -81.5583 20 -81.4289
21 -80.7006 22 -81.3338 23 -81.1810 24 -81.1697 25 -81.5395
26 -81.7153 27 -81.4255 28 -81.5215 29 -81.3738 30 -81.4118
31 -81.8526 32 -82.4131 33 -81.7757 34 -82.0366 35 -81.4647
36 -82.0425 37 -81.6116 38 -81.7178 39 -81.9254 40 -82.3352
41 -81.7105 42 -81.8064 43 -81.7302 44 -81.7366 45 -82.4537
46 -82.2016 47 -81.6409 48 -81.6263 49 -81.8069 50 -81.7229
51 -81.0800 52 -81.0274 53 -81.3396 54 -81.7575 55 -77.1149
56 -77.6928 57 -38.2888 58 -38.0980
E-fermi : -2.1787 XC(G=0): -7.9036 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5990 2.00000
2 -28.2832 2.00000
3 -28.1430 2.00000
4 -28.0764 2.00000
5 -27.9350 2.00000
6 -27.8954 2.00000
7 -27.8550 2.00000
8 -27.8292 2.00000
9 -27.5674 2.00000
10 -27.4644 2.00000
11 -27.2975 2.00000
12 -27.2044 2.00000
13 -27.1571 2.00000
14 -27.0906 2.00000
15 -26.8202 2.00000
16 -26.4416 2.00000
17 -26.3851 2.00000
18 -26.3467 2.00000
19 -26.1786 2.00000
20 -26.1566 2.00000
21 -26.1185 2.00000
22 -26.0474 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.212 13.581 0.000 0.005 0.009 -0.002 -0.015 -0.028
13.581 18.060 0.001 0.006 0.012 -0.002 -0.019 -0.037
0.000 0.001 -4.375 0.009 -0.006 8.574 -0.017 0.012
0.005 0.006 0.009 -4.370 -0.002 -0.017 8.565 0.004
0.009 0.012 -0.006 -0.002 -4.368 0.012 0.004 8.560
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-0.015 -0.019 -0.017 8.565 0.004 0.034 -18.924 -0.008
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total augmentation occupancy for first ion, spin component: 1
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0.077 -0.055 0.007 -0.006 0.121 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 151.07072 -2199.65285 -5582.63756 -113.97438 -175.64193 -158.74415
Hartree 8525.54693 6283.39221 3269.26823 5.50757 -274.19414 -132.62308
E(xc) -1776.55890 -1776.04559 -1776.74206 -0.62115 0.69543 -0.14120
Local -13877.30384 -9289.06096 -2889.32705 80.00255 502.60011 295.52601
n-local -1553.63446 -1554.09347 -1548.94835 -2.01498 1.51838 -0.40221
augment 646.49991 650.66464 646.60892 3.29572 -7.60610 0.48999
Kinetic 7271.42061 7268.62646 7242.02919 35.30013 -49.21220 3.81518
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0775345 -10.2880576 -33.8671886 7.4954651 -1.8404562 7.9205371
in kB -15.3512396 -22.3148945 -73.4582537 16.2577350 -3.9919670 17.1797202
external PRESSURE = -37.0414626 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.887E+01 -.687E+02 0.147E+01 -.524E-12 -.145E-11 0.263E-12 -.888E+01 0.688E+02 -.147E+01 0.558E-02 -.979E-01 0.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.45680 4.84490 6.98301 -0.355907 0.178044 0.029209
2.30292 5.75356 7.51691 -0.153847 0.018767 0.071371
2.64559 5.28052 1.02768 -0.123122 0.081481 -0.411574
2.44238 4.36355 4.63676 -0.772817 0.141718 0.416811
3.50154 3.93893 5.65228 0.411287 0.355239 -0.100075
4.03964 1.48178 6.04113 0.113565 -0.083529 0.144415
0.32859 2.96395 6.83304 -0.333175 -0.602576 0.009289
1.02547 3.64448 4.93386 0.624686 -0.705610 -0.216299
7.33075 3.74293 8.76079 0.081215 -0.764829 -0.214834
7.81831 2.70468 7.60879 0.656731 -0.264531 -0.394067
7.73346 6.27945 7.63299 -0.568102 0.220894 -0.307082
6.88456 5.14797 8.29638 -0.270868 -0.242691 0.318977
7.06173 6.43626 4.78525 -0.595735 -0.423433 0.055581
7.90783 5.88636 6.02892 0.350949 0.536417 0.133946
8.51456 8.36439 4.51361 0.194735 -0.137290 -0.140733
7.08779 7.91654 4.53737 0.408938 0.242537 -0.315408
8.20930 1.49699 2.91730 -0.087877 -0.141682 -0.705348
8.86485 0.71630 4.05010 0.045296 -0.558110 -0.082494
3.75533 3.97475 7.99037 0.375209 -0.085679 0.095751
4.34947 5.83042 6.79353 0.282426 0.570690 -0.363094
2.44567 7.02393 7.01771 0.034420 0.132497 -0.039326
2.03129 4.07080 1.09417 -0.027615 0.033083 -0.159590
2.13440 6.07928 1.99859 0.004364 -0.089799 -0.095184
3.96330 5.10135 1.29410 -0.297876 0.027832 0.060989
2.88140 3.86637 3.44721 -0.171712 0.380341 0.019288
2.27802 5.70701 4.51646 0.562166 -0.297222 0.343257
4.71426 4.09908 5.03311 0.032683 0.017276 0.443240
5.14429 1.43238 5.29265 -0.036806 0.573413 -0.407839
3.29363 0.40664 5.71439 -0.251170 0.075357 0.078032
4.38423 1.37346 7.33809 0.066482 -0.076955 0.312762
0.95073 1.77584 6.86199 0.106081 0.185178 0.137578
0.89736 3.71357 7.79512 0.427770 0.220423 0.289663
1.32114 2.46650 4.35573 -0.053610 0.738900 0.655755
0.12912 4.21103 4.09847 0.023055 -0.032866 0.312172
6.12707 3.20538 0.13259 0.448269 -0.326488 0.155935
8.14529 3.73117 0.79389 0.466688 0.229719 0.042158
7.98808 1.52601 8.27494 0.151228 0.268631 -0.153335
6.79572 2.52773 6.75582 0.344797 -0.211246 -0.019648
7.08874 7.44810 7.88380 -0.218135 -0.173326 -0.625020
-0.09435 6.42724 8.20682 -0.071656 -0.244389 0.155449
6.15500 5.68402 0.26639 0.548335 0.410619 0.370950
6.01973 4.76837 7.33601 0.068155 -0.102279 -0.010174
7.48239 5.77477 3.67324 -0.113560 -0.035084 -0.005386
5.75275 6.15259 4.90954 -0.134349 -0.040832 0.327804
7.71396 4.55710 5.92994 -0.102236 -0.273642 -0.178422
0.20245 6.06516 5.76701 -0.543785 -0.150956 0.109371
-0.13544 8.32428 5.84588 0.446879 0.245349 -0.389571
0.19385 7.48624 3.75440 -0.132294 0.027667 0.090068
6.45582 8.51647 5.56152 -0.489608 0.144261 0.209333
6.48087 8.18454 3.35367 -0.305521 -0.255690 -0.087716
8.40720 0.84930 1.72275 -0.169491 0.212443 0.279171
6.86415 1.60165 3.19293 0.100257 0.034799 -0.435796
1.17796 0.48707 3.84753 -0.329731 0.327837 -0.294036
8.46143 1.49205 5.11331 0.016092 0.014824 0.147901
2.41371 5.95482 8.91449 0.006978 0.629638 -0.033910
3.26842 2.58794 5.81168 -0.834863 -0.166537 0.560548
1.31457 5.48127 7.22440 0.022222 -0.352637 0.204754
8.59440 2.53219 2.90906 0.123508 -0.435963 -0.395568
-----------------------------------------------------------------------------------
total drift: -0.001572 -0.005471 0.005408
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.0850712461 eV
energy without entropy= -314.1087964267 energy(sigma->0) = -314.09297964
d Force = 0.5325105E+00[ 0.274E+00, 0.791E+00] d Energy = 0.5293263E+00 0.318E-02
d Force = 0.1467877E+03[ 0.145E+03, 0.149E+03] d Ewald = 0.1468275E+03-0.398E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.529326 1 .order -0.532511 -0.790904 -0.274117
(g-gl).g = 0.174E+01 g.g = 0.182E+01 gl.gl = 0.167E+01
g(Force) = 0.182E+01 g(Stress)= 0.000E+00 ortho =-0.125E-01
gamma = 1.04693
trial = 0.43788
opt step = 0.68438 (harmonic = 0.67014) maximal distance =0.09291288
next E = -314.161661 (d E = -0.60592)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2506266E+00 (-0.1627736E+02)
number of electron 338.0000024 magnetization
augmentation part 48.4331243 magnetization
free energy = -0.313834444743E+03 energy without entropy= -0.313858368551E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.3224097E+00 (-0.3732883E+00)
number of electron 338.0000024 magnetization
augmentation part 48.4665071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
0.8742
free energy = -0.314156854491E+03 energy without entropy= -0.314180848553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1222115E-02 (-0.5215790E-02)
number of electron 338.0000024 magnetization
augmentation part 48.4415502 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
1.0154 1.9393
free energy = -0.314155632377E+03 energy without entropy= -0.314179585980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.3863497E-02 (-0.3766257E-02)
number of electron 338.0000024 magnetization
augmentation part 48.4305999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.2851 0.8772 0.7168
free energy = -0.314159495874E+03 energy without entropy= -0.314183376904E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.2653782E-04 (-0.6646465E-03)
number of electron 338.0000024 magnetization
augmentation part 48.4329976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3118
2.4587 0.9491 0.9491 0.8903
free energy = -0.314159469336E+03 energy without entropy= -0.314183373094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.4248031E-03 (-0.3283101E-03)
number of electron 338.0000024 magnetization
augmentation part 48.4332635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
2.4631 1.0179 1.0179 0.9946 0.9946
free energy = -0.314159044533E+03 energy without entropy= -0.314182963348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.5274815E-05 (-0.5824887E-04)
number of electron 338.0000024 magnetization
augmentation part 48.4353237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2520
2.4879 1.0069 1.0069 1.1532 1.1532 0.7039
free energy = -0.314159049808E+03 energy without entropy= -0.314182984867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) : 0.5864113E-05 (-0.6624266E-05)
number of electron 338.0000024 magnetization
augmentation part 48.4353237 magnetization
free energy = -0.314159043943E+03 energy without entropy= -0.314182969166E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4379 2 -57.3611 3 -60.5372 4 -58.6600 5 -58.4930
6 -60.8001 7 -58.9355 8 -58.7201 9 -58.9235 10 -58.8892
11 -59.2790 12 -58.8980 13 -58.9373 14 -59.3225 15 -58.6259
16 -58.7553 17 -57.8959 18 -58.5504 19 -81.6072 20 -81.3895
21 -80.6520 22 -81.2987 23 -81.2905 24 -81.2700 25 -81.5602
26 -81.6341 27 -81.4150 28 -81.5454 29 -81.3976 30 -81.4181
31 -81.8788 32 -82.4030 33 -81.8981 34 -82.0424 35 -81.5005
36 -82.0273 37 -81.6808 38 -81.6937 39 -81.8959 40 -82.3240
41 -81.7686 42 -81.8173 43 -81.6001 44 -81.7972 45 -82.5353
46 -81.9303 47 -81.6399 48 -81.5987 49 -81.9474 50 -81.6966
51 -81.0601 52 -81.0084 53 -81.3478 54 -81.7471 55 -77.0490
56 -77.6760 57 -38.1681 58 -38.2094
E-fermi : -2.1113 XC(G=0): -7.9066 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -28.2046 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald 68.17056 -2265.41177 -5514.84011 -109.82611 -206.22971 -141.13526
Hartree 8454.31246 6220.55152 3322.64168 14.44918 -302.56159 -122.38815
E(xc) -1776.63267 -1776.08197 -1776.74303 -0.63319 0.69521 -0.11270
Local -13724.65131 -9158.76371 -3010.06035 65.04678 562.64400 269.12914
n-local -1553.67028 -1554.36969 -1549.14625 -1.96989 1.40667 -0.30781
augment 646.74089 650.52176 646.68283 3.45351 -7.68516 0.31943
Kinetic 7273.06028 7267.09137 7242.23372 36.82120 -49.76721 2.22562
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.7885784 -10.5809759 -33.3500019 7.3414711 -1.4977838 7.7302582
in kB -14.7244909 -22.9502372 -72.3364709 15.9237205 -3.2487073 16.7670035
external PRESSURE = -36.6703997 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.378E+03 -.599E+02 0.552E+03 -.404E+03 0.711E+02 -.601E+03 0.256E+02 -.116E+02 0.487E+02 -.135E-01 0.127E-01 -.130E-01
-.813E+02 0.211E+03 0.342E+03 0.870E+02 -.234E+03 -.389E+03 -.571E+01 0.238E+02 0.474E+02 0.871E-03 0.923E-02 -.117E-01
0.426E+03 -.692E+02 0.245E+03 -.478E+03 0.747E+02 -.236E+03 0.517E+02 -.540E+01 -.915E+01 0.241E-03 -.106E-02 -.551E-02
-.487E+03 0.153E+03 0.370E+03 0.538E+03 -.163E+03 -.378E+03 -.514E+02 0.102E+02 0.791E+01 0.393E-02 0.750E-02 -.167E-01
0.139E+03 -.404E+02 -.584E+02 -.154E+03 0.675E+02 0.978E+02 0.156E+02 -.271E+02 -.394E+02 0.119E-01 0.501E-02 -.967E-02
-.585E+01 -.353E+03 -.160E+03 -.606E-01 0.390E+03 0.163E+03 0.591E+01 -.360E+02 -.247E+01 0.153E-01 0.220E-02 0.143E-01
0.567E+02 0.168E+03 -.235E+00 -.934E+02 -.177E+03 -.361E+01 0.360E+02 0.874E+01 0.453E+01 -.254E-02 -.355E-02 0.256E-02
0.232E+02 -.451E+01 -.925E+01 -.293E+02 0.260E+01 0.765E+01 0.620E+01 0.157E+01 0.186E+01 -.600E-03 -.255E-02 -.542E-03
-.127E+02 -.443E+02 0.452E+02 0.150E+02 0.498E+02 -.456E+02 -.216E+01 -.577E+01 0.542E-01 0.194E-02 -.789E-03 -.250E-03
-----------------------------------------------------------------------------------------------
0.543E+01 -.715E+02 0.576E+01 0.108E-11 -.327E-12 0.426E-13 -.546E+01 0.716E+02 -.574E+01 0.233E-01 -.121E+00 -.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.46991 4.85669 6.99321 -0.403658 0.167036 -0.395613
2.31872 5.75688 7.52828 -0.490438 -0.021890 -0.002951
2.65145 5.29630 1.04448 -0.340035 -0.079541 -0.902376
2.45455 4.36082 4.64148 -1.007252 0.391037 0.398280
3.50715 3.93949 5.66254 0.360005 0.460755 -0.071730
4.04269 1.47824 6.04428 0.087429 0.011655 0.156807
0.33690 2.95450 6.83687 -0.618100 -0.481577 -0.056513
1.03209 3.63037 4.92823 0.725918 -0.229930 0.168526
7.32833 3.73091 8.77425 0.165711 -0.655659 -0.272009
7.81701 2.69191 7.61966 0.697011 0.012719 -0.546949
7.72984 6.26869 7.62811 -0.885799 0.026332 -0.174048
6.87836 5.13595 8.31232 0.173391 -0.220427 0.073808
7.04517 6.45056 4.79304 -0.315457 -0.986161 -0.287241
7.88349 5.87250 6.02889 1.191114 0.927396 0.167174
8.49401 8.36732 4.51021 0.649185 0.202507 -0.404909
7.07716 7.92727 4.52987 0.469124 -0.085312 -0.701560
8.21820 1.50588 2.89643 -0.545232 -0.279185 -1.113377
8.85613 0.72326 4.01797 0.271327 -1.012694 0.505508
3.78231 3.99276 7.98986 0.404435 -0.231407 0.375444
4.35626 5.84311 6.77133 0.308777 0.590417 -0.267948
2.43757 7.02543 7.02302 0.141949 0.243736 -0.114112
2.03420 4.08374 1.09267 -0.055426 0.052592 -0.115941
2.12750 6.08538 2.00638 0.011546 0.015546 -0.030118
3.95934 5.10757 1.30674 -0.030004 0.065712 0.203283
2.90243 3.86789 3.45433 -0.206735 0.367601 -0.013341
2.28074 5.70989 4.52004 0.611746 -0.523587 0.355368
4.71787 4.09261 5.04130 0.163110 0.058613 0.431077
5.14063 1.43860 5.28616 -0.026391 0.538427 -0.415378
3.29575 0.40366 5.71771 -0.259027 0.133458 0.059838
4.39887 1.35766 7.33856 0.034469 -0.034181 0.262883
0.94182 1.76084 6.86768 0.244205 0.181847 0.159617
0.90000 3.71407 7.79248 0.504306 0.132032 0.319237
1.34229 2.46525 4.36836 0.031513 0.066097 0.332776
0.12617 4.18519 4.10051 -0.008944 0.056378 0.234268
6.13701 3.19521 0.16605 0.256698 -0.410140 0.112696
8.15185 3.72773 0.79918 0.580630 0.230271 0.098289
7.99790 1.52168 8.28037 0.074261 0.065502 -0.098077
6.79787 2.51819 6.75751 0.365107 -0.245484 0.094837
7.05585 7.42153 7.87222 -0.230454 0.005103 -0.665778
-0.10850 6.44720 8.20440 0.114772 -0.276800 0.130069
6.16824 5.68401 0.27834 0.377311 0.434371 0.587768
6.00992 4.75916 7.35788 -0.027893 -0.148483 -0.114619
7.46404 5.75798 3.68504 -0.150592 0.207780 0.137566
5.74211 6.16953 4.91356 -0.382675 -0.031653 0.340738
7.69536 4.55102 5.92092 -0.095080 -0.260191 -0.212116
0.20856 6.06641 5.77206 -1.299006 -0.359676 0.166916
-0.15574 8.33567 5.84233 0.432450 0.265382 -0.486505
0.17036 7.48252 3.75610 -0.091652 0.003520 0.092824
6.45884 8.52293 5.54426 -0.937479 0.512524 0.630676
6.47529 8.18791 3.33448 -0.247851 -0.277658 0.102867
8.38226 0.86191 1.68955 -0.021883 0.223289 0.483328
6.86914 1.62083 3.17029 0.217022 0.114395 -0.356309
1.17016 0.47623 3.81578 -0.443492 0.505484 -0.297590
8.47161 1.50778 5.08779 -0.004357 -0.049631 0.010289
2.43608 5.96982 8.91778 0.019319 0.617565 0.350898
3.27082 2.59166 5.82879 -0.795034 -0.392973 0.684380
1.32893 5.47519 7.23400 0.101144 -0.343301 0.267901
8.62061 2.52813 2.88352 0.134960 -0.249538 -0.378828
-----------------------------------------------------------------------------------
total drift: -0.008539 0.000069 -0.002613
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.1590439435 eV
energy without entropy= -314.1829691655 energy(sigma->0) = -314.16701902
d Force = 0.7469317E-01[-0.493E-02, 0.154E+00] d Energy = 0.7397270E-01 0.720E-03
d Force = 0.8085362E+02[ 0.802E+02, 0.815E+02] d Ewald = 0.8086171E+02-0.809E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4564921E+00 (-0.4058104E+02)
number of electron 337.9999997 magnetization
augmentation part 48.4278427 magnetization
free energy = -0.313702557748E+03 energy without entropy= -0.313727074295E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8874277E+00 (-0.1021831E+01)
number of electron 337.9999997 magnetization
augmentation part 48.4982913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8303
0.8303
free energy = -0.314589985400E+03 energy without entropy= -0.314614897779E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) : 0.9398467E-02 (-0.1593929E-01)
number of electron 337.9999997 magnetization
augmentation part 48.4391912 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
1.0050 1.7587
free energy = -0.314580586934E+03 energy without entropy= -0.314604864703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.6138570E-02 (-0.9430125E-02)
number of electron 337.9999997 magnetization
augmentation part 48.4126145 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2796
2.2391 0.7999 0.7999
free energy = -0.314586725503E+03 energy without entropy= -0.314611547641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.1204774E-02 (-0.1941214E-02)
number of electron 337.9999997 magnetization
augmentation part 48.4155246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
2.3975 0.8674 0.8674 0.8467
free energy = -0.314587930277E+03 energy without entropy= -0.314612117611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.9225557E-03 (-0.6553451E-03)
number of electron 337.9999997 magnetization
augmentation part 48.4176873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1870
2.4718 1.0078 1.0078 0.6705 0.7770
free energy = -0.314587007721E+03 energy without entropy= -0.314611517878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1194906E-03 (-0.1921505E-03)
number of electron 337.9999997 magnetization
augmentation part 48.4198802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2000
2.4563 1.0171 1.0171 1.0652 1.0652 0.5790
free energy = -0.314586888231E+03 energy without entropy= -0.314611168337E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 8) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.4134762E-04 (-0.2006998E-04)
number of electron 337.9999997 magnetization
augmentation part 48.4220834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2234
2.4927 1.3166 1.3166 1.0066 1.0066 0.8363 0.5887
free energy = -0.314586846883E+03 energy without entropy= -0.314611137085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 9) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.1105349E-04 (-0.5940346E-05)
number of electron 337.9999997 magnetization
augmentation part 48.4219055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
2.5538 1.8253 0.9908 0.9908 1.1129 0.9366 0.9366 0.5854
free energy = -0.314586835830E+03 energy without entropy= -0.314611127911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 10) ---------------------------------------
eigenvalue-minimisations : 2307
total energy-change (2. order) : 0.4542242E-05 (-0.1246883E-05)
number of electron 337.9999997 magnetization
augmentation part 48.4219055 magnetization
free energy = -0.314586831287E+03 energy without entropy= -0.314611112931E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3977 2 -57.3681 3 -60.4730 4 -58.6937 5 -58.4946
6 -60.7577 7 -58.9155 8 -58.8376 9 -58.9123 10 -58.9405
11 -59.2011 12 -58.8475 13 -58.9316 14 -59.2655 15 -58.6891
16 -58.7216 17 -57.9131 18 -58.5372 19 -81.5119 20 -81.2299
21 -80.5974 22 -81.2695 23 -81.2206 24 -81.1925 25 -81.4396
26 -81.7981 27 -81.5657 28 -81.5367 29 -81.3935 30 -81.3981
31 -82.0103 32 -82.1948 33 -82.2427 34 -81.9604 35 -81.5938
36 -81.8959 37 -81.7745 38 -81.6877 39 -81.9454 40 -82.1038
41 -81.7499 42 -81.7600 43 -81.5886 44 -81.8688 45 -82.2686
46 -82.0747 47 -81.6813 48 -81.7411 49 -81.7428 50 -81.7696
51 -81.2672 52 -80.9930 53 -81.5139 54 -81.6584 55 -77.0519
56 -77.5372 57 -38.2304 58 -38.1823
E-fermi : -2.1314 XC(G=0): -7.9127 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5187 2.00000
2 -28.3367 2.00000
3 -28.1785 2.00000
4 -28.0897 2.00000
5 -27.9112 2.00000
6 -27.9099 2.00000
7 -27.7800 2.00000
8 -27.7140 2.00000
9 -27.5796 2.00000
10 -27.4197 2.00000
11 -27.3445 2.00000
12 -27.1774 2.00000
13 -27.1123 2.00000
14 -26.9914 2.00000
15 -26.8882 2.00000
16 -26.5654 2.00000
17 -26.4947 2.00000
18 -26.2795 2.00000
19 -26.2204 2.00000
20 -26.1743 2.00000
21 -26.1537 2.00000
22 -26.0775 2.00000
23 -25.9376 2.00000
24 -25.9113 2.00000
25 -25.8456 2.00000
26 -25.8182 2.00000
27 -25.7594 2.00000
28 -25.7076 2.00000
29 -25.6814 2.00000
30 -25.6013 2.00000
31 -25.5887 2.00000
32 -25.5640 2.00000
33 -25.4235 2.00000
34 -25.4029 2.00000
35 -25.3070 2.00000
36 -25.1268 2.00000
37 -22.6536 2.00000
38 -22.0825 2.00000
39 -16.1179 2.00000
40 -15.9409 2.00000
41 -15.4782 2.00000
42 -15.0774 2.00000
43 -14.6983 2.00000
44 -14.5584 2.00000
45 -13.7987 2.00000
46 -13.6540 2.00000
47 -13.2719 2.00000
48 -13.0477 2.00000
49 -12.9204 2.00000
50 -12.3285 2.00000
51 -12.0611 2.00000
52 -11.8501 2.00000
53 -11.5391 2.00000
54 -11.3405 2.00000
55 -11.0996 2.00000
56 -11.0155 2.00000
57 -10.7836 2.00000
58 -10.6307 2.00000
59 -10.5185 2.00000
60 -10.4084 2.00000
61 -10.3811 2.00000
62 -10.2549 2.00000
63 -10.1812 2.00000
64 -10.1494 2.00000
65 -10.0485 2.00000
66 -9.9929 2.00000
67 -9.8971 2.00000
68 -9.7981 2.00000
69 -9.7329 2.00000
70 -9.6656 2.00000
71 -9.6456 2.00000
72 -9.5949 2.00000
73 -9.5090 2.00000
74 -9.4628 2.00000
75 -9.4252 2.00000
76 -9.3552 2.00000
77 -9.2777 2.00000
78 -9.2383 2.00000
79 -9.1826 2.00000
80 -9.1517 2.00000
81 -9.0910 2.00000
82 -9.0725 2.00000
83 -9.0272 2.00000
84 -8.9204 2.00000
85 -8.8718 2.00000
86 -8.7414 2.00000
87 -8.6546 2.00000
88 -8.5766 2.00000
89 -8.5035 2.00000
90 -8.3065 2.00000
91 -8.1907 2.00000
92 -8.0637 2.00000
93 -7.7491 2.00000
94 -7.4535 2.00000
95 -7.2515 2.00000
96 -7.0032 2.00000
97 -6.8795 2.00000
98 -6.7979 2.00000
99 -6.6950 2.00000
100 -6.6755 2.00000
101 -6.5694 2.00000
102 -6.4742 2.00000
103 -6.4530 2.00000
104 -6.4280 2.00000
105 -6.3427 2.00000
106 -6.2255 2.00000
107 -6.1801 2.00000
108 -6.1488 2.00000
109 -6.0523 2.00000
110 -5.9621 2.00000
111 -5.9029 2.00000
112 -5.8786 2.00000
113 -5.8675 2.00000
114 -5.8524 2.00000
115 -5.8164 2.00000
116 -5.7978 2.00000
117 -5.7414 2.00000
118 -5.6799 2.00000
119 -5.6532 2.00000
120 -5.6328 2.00000
121 -5.6114 2.00000
122 -5.5579 2.00000
123 -5.5113 2.00000
124 -5.4784 2.00000
125 -5.4370 2.00000
126 -5.3648 2.00000
127 -5.3258 2.00000
128 -5.2616 2.00000
129 -5.2236 2.00000
130 -5.2183 2.00000
131 -5.1516 2.00000
132 -5.1019 2.00000
133 -5.0813 2.00000
134 -5.0462 2.00000
135 -5.0033 2.00000
136 -4.9895 2.00000
137 -4.9835 2.00000
138 -4.9128 2.00000
139 -4.8889 2.00000
140 -4.8478 2.00000
141 -4.8221 2.00000
142 -4.7646 2.00000
143 -4.7501 2.00000
144 -4.7281 2.00000
145 -4.7036 2.00000
146 -4.6624 2.00000
147 -4.5793 2.00000
148 -4.5497 2.00000
149 -4.4870 2.00000
150 -4.4464 2.00000
151 -4.3685 2.00000
152 -4.3245 2.00000
153 -4.3051 2.00000
154 -4.2525 2.00000
155 -4.1659 2.00000
156 -4.1033 2.00000
157 -4.0383 2.00000
158 -3.9729 2.00000
159 -3.9104 2.00000
160 -3.8348 2.00000
161 -3.6772 2.00000
162 -3.6231 2.00000
163 -3.5067 2.00000
164 -3.2340 2.00000
165 -3.0661 2.00000
166 -2.9658 2.00000
167 -2.7404 2.00014
168 -2.3293 2.04796
169 -2.2768 1.93786
170 1.5615 -0.00000
171 3.6796 0.00000
172 3.9797 0.00000
173 4.2154 0.00000
174 4.2386 0.00000
175 4.5314 0.00000
176 4.6297 0.00000
177 4.9218 0.00000
178 5.0858 0.00000
179 5.3853 0.00000
180 5.4530 0.00000
181 5.6607 0.00000
182 5.7427 0.00000
183 5.9239 0.00000
184 5.9890 0.00000
185 6.1956 0.00000
186 6.4043 0.00000
187 6.5941 0.00000
188 6.7855 0.00000
189 6.8775 0.00000
190 7.0163 0.00000
191 7.1049 0.00000
192 7.2401 0.00000
193 7.3695 0.00000
194 7.4483 0.00000
195 7.5522 0.00000
196 7.6373 0.00000
197 7.7307 0.00000
198 7.8313 0.00000
199 7.9615 0.00000
200 7.9921 0.00000
201 8.1472 0.00000
202 8.1782 0.00000
203 8.2574 0.00000
204 8.3397 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.5075 2.00000
2 -28.3553 2.00000
3 -28.1760 2.00000
4 -28.0852 2.00000
5 -27.9220 2.00000
6 -27.9087 2.00000
7 -27.7810 2.00000
8 -27.7110 2.00000
9 -27.5734 2.00000
10 -27.4401 2.00000
11 -27.3410 2.00000
12 -27.1698 2.00000
13 -27.0954 2.00000
14 -27.0053 2.00000
15 -26.8866 2.00000
16 -26.5596 2.00000
17 -26.5029 2.00000
18 -26.2786 2.00000
19 -26.2178 2.00000
20 -26.1739 2.00000
21 -26.1667 2.00000
22 -26.0807 2.00000
23 -25.9279 2.00000
24 -25.9122 2.00000
25 -25.8570 2.00000
26 -25.8159 2.00000
27 -25.7607 2.00000
28 -25.7068 2.00000
29 -25.6817 2.00000
30 -25.6059 2.00000
31 -25.5888 2.00000
32 -25.5636 2.00000
33 -25.4236 2.00000
34 -25.4043 2.00000
35 -25.3061 2.00000
36 -25.1276 2.00000
37 -22.6540 2.00000
38 -22.0830 2.00000
39 -16.1174 2.00000
40 -15.9450 2.00000
41 -15.4785 2.00000
42 -15.0784 2.00000
43 -14.6906 2.00000
44 -14.5492 2.00000
45 -13.7901 2.00000
46 -13.6588 2.00000
47 -13.3058 2.00000
48 -13.0404 2.00000
49 -12.9221 2.00000
50 -12.2829 2.00000
51 -12.1005 2.00000
52 -11.8645 2.00000
53 -11.4453 2.00000
54 -11.4305 2.00000
55 -11.0923 2.00000
56 -11.0528 2.00000
57 -10.8084 2.00000
58 -10.5916 2.00000
59 -10.5082 2.00000
60 -10.4547 2.00000
61 -10.3011 2.00000
62 -10.2837 2.00000
63 -10.2355 2.00000
64 -10.1744 2.00000
65 -10.0421 2.00000
66 -9.9871 2.00000
67 -9.8575 2.00000
68 -9.8099 2.00000
69 -9.7007 2.00000
70 -9.6663 2.00000
71 -9.6121 2.00000
72 -9.5760 2.00000
73 -9.5114 2.00000
74 -9.4703 2.00000
75 -9.4447 2.00000
76 -9.3863 2.00000
77 -9.2702 2.00000
78 -9.1974 2.00000
79 -9.1870 2.00000
80 -9.1199 2.00000
81 -9.1132 2.00000
82 -9.0684 2.00000
83 -8.9935 2.00000
84 -8.8710 2.00000
85 -8.7870 2.00000
86 -8.7620 2.00000
87 -8.6847 2.00000
88 -8.6096 2.00000
89 -8.5279 2.00000
90 -8.3143 2.00000
91 -8.2336 2.00000
92 -8.0952 2.00000
93 -7.7393 2.00000
94 -7.5130 2.00000
95 -7.2941 2.00000
96 -6.9796 2.00000
97 -6.8995 2.00000
98 -6.7727 2.00000
99 -6.7339 2.00000
100 -6.6663 2.00000
101 -6.5901 2.00000
102 -6.5048 2.00000
103 -6.4573 2.00000
104 -6.3432 2.00000
105 -6.3176 2.00000
106 -6.2749 2.00000
107 -6.1547 2.00000
108 -6.1195 2.00000
109 -6.0398 2.00000
110 -5.9790 2.00000
111 -5.9716 2.00000
112 -5.8914 2.00000
113 -5.8614 2.00000
114 -5.8315 2.00000
115 -5.8167 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -35.37524 -2367.05077 -5445.03806 -74.52381 -249.33771 -142.03543
Hartree 8345.63676 6132.49787 3387.20198 43.22871 -342.70139 -112.84180
E(xc) -1776.32637 -1775.88484 -1776.50518 -0.60864 0.69792 -0.16393
Local -13509.52624 -8969.71505 -3147.68308 1.13064 647.76194 258.05482
n-local -1553.59834 -1553.91546 -1548.55977 -1.44070 1.44238 0.09194
augment 646.66300 650.37741 646.83511 3.40963 -7.76366 0.29858
Kinetic 7269.40910 7264.92671 7243.04093 35.24240 -50.77929 2.99675
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2358367 -12.8826206 -34.8265657 6.4382366 -0.6798076 6.4009449
in kB -15.6945985 -27.9425265 -75.5391517 13.9645963 -1.4745092 13.8837103
external PRESSURE = -39.7254255 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.248E+01 0.296E+03 -.376E+03 0.119E+02 -.331E+03 0.415E+03 -.143E+02 0.347E+02 -.391E+02 -.669E-02 -.396E-02 0.174E-03
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0.833E+02 0.384E+03 -.818E+02 -.107E+03 -.433E+03 0.840E+02 0.239E+02 0.489E+02 -.246E+01 -.597E-03 -.620E-02 0.460E-02
0.537E+02 -.432E+03 -.103E+03 -.756E+02 0.465E+03 0.143E+03 0.219E+02 -.327E+02 -.400E+02 -.186E-02 0.107E-01 0.374E-02
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0.103E+03 0.374E+03 0.923E+02 -.135E+03 -.420E+03 -.106E+03 0.314E+02 0.457E+02 0.136E+02 -.697E-02 -.132E-02 -.955E-02
0.116E+02 0.283E+03 -.562E+03 0.348E+01 -.289E+03 0.616E+03 -.150E+02 0.607E+01 -.542E+02 -.458E-02 -.319E-02 -.171E-02
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0.150E+03 -.541E+02 0.412E+03 -.188E+03 0.773E+02 -.443E+03 0.380E+02 -.231E+02 0.318E+02 0.384E-02 -.293E-02 -.457E-02
0.344E+03 0.323E+03 -.396E+03 -.391E+03 -.345E+03 0.416E+03 0.472E+02 0.211E+02 -.201E+02 -.709E-03 -.113E-01 0.234E-02
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0.214E+03 0.232E+03 0.604E+02 -.256E+03 -.241E+03 -.968E+02 0.430E+02 0.826E+01 0.365E+02 0.170E-02 -.967E-02 -.425E-02
0.215E+03 -.456E+03 -.335E+03 -.244E+03 0.505E+03 0.346E+03 0.287E+02 -.489E+02 -.112E+02 0.636E-02 0.122E-01 0.287E-03
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0.153E+03 -.332E+03 -.485E+03 -.183E+03 0.357E+03 0.527E+03 0.306E+02 -.243E+02 -.422E+02 -.113E-02 0.323E-02 0.187E-02
0.171E+03 0.121E+02 -.310E+02 -.209E+03 -.272E+02 -.758E+01 0.379E+02 0.150E+02 0.386E+02 -.146E-02 -.153E-02 -.323E-02
0.740E+02 0.127E+03 0.555E+03 -.584E+02 -.155E+03 -.599E+03 -.157E+02 0.285E+02 0.441E+02 0.579E-02 0.100E-01 -.560E-03
0.376E+03 -.106E+03 0.243E+03 -.435E+03 0.929E+02 -.237E+03 0.585E+02 0.127E+02 -.482E+01 -.450E-04 0.727E-02 -.613E-02
0.809E+02 0.209E+03 0.134E+03 -.910E+02 -.262E+03 -.142E+03 0.102E+02 0.531E+02 0.832E+01 0.492E-02 0.536E-03 -.449E-02
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-.209E+03 -.855E+02 -.344E+03 0.226E+03 0.867E+02 0.394E+03 -.161E+02 -.992E+00 -.504E+02 0.666E-02 0.630E-02 -.679E-02
-.275E+03 0.880E+02 0.467E+03 0.306E+03 -.125E+03 -.498E+03 -.309E+02 0.368E+02 0.308E+02 0.859E-02 0.118E-01 -.538E-02
0.317E+03 -.144E+03 -.187E+03 -.344E+03 0.170E+03 0.230E+03 0.270E+02 -.262E+02 -.428E+02 0.541E-02 0.439E-02 -.911E-02
0.375E+03 -.595E+02 0.546E+03 -.401E+03 0.701E+02 -.595E+03 0.262E+02 -.108E+02 0.487E+02 0.420E-02 0.855E-02 -.377E-03
-.796E+02 0.225E+03 0.334E+03 0.844E+02 -.250E+03 -.385E+03 -.462E+01 0.249E+02 0.500E+02 0.955E-02 -.847E-02 0.298E-02
0.428E+03 -.664E+02 0.226E+03 -.480E+03 0.730E+02 -.217E+03 0.519E+02 -.628E+01 -.997E+01 0.293E-02 -.108E-01 -.502E-03
-.491E+03 0.151E+03 0.374E+03 0.544E+03 -.160E+03 -.383E+03 -.526E+02 0.102E+02 0.905E+01 0.455E-02 -.484E-02 -.676E-02
0.135E+03 -.395E+02 -.499E+02 -.150E+03 0.667E+02 0.874E+02 0.147E+02 -.275E+02 -.378E+02 0.373E-02 -.100E-01 -.635E-02
-.826E+01 -.360E+03 -.154E+03 0.435E+01 0.399E+03 0.156E+03 0.385E+01 -.377E+02 -.182E+01 -.534E-02 0.257E-02 0.247E-02
0.592E+02 0.164E+03 -.171E+02 -.965E+02 -.172E+03 0.154E+02 0.370E+02 0.771E+01 0.242E+01 -.186E-02 -.662E-02 -.700E-02
0.249E+02 -.417E+01 -.894E+01 -.314E+02 0.208E+01 0.735E+01 0.627E+01 0.177E+01 0.189E+01 0.599E-03 0.734E-03 -.243E-03
-.177E+02 -.435E+02 0.432E+02 0.201E+02 0.490E+02 -.435E+02 -.239E+01 -.568E+01 -.399E-02 0.886E-03 -.206E-02 -.450E-04
-----------------------------------------------------------------------------------------------
0.624E+01 -.719E+02 -.159E+01 -.330E-12 0.412E-12 -.462E-12 -.628E+01 0.720E+02 0.170E+01 0.474E-01 -.474E-01 -.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.47865 4.87702 6.99811 0.398448 0.153592 -0.299384
2.32918 5.76098 7.54402 -0.144684 0.395198 0.011965
2.65162 5.31638 1.04663 -0.283931 -0.138657 -0.596029
2.44782 4.36621 4.65740 -0.059145 -0.020261 0.196343
3.52341 3.95109 5.67514 -0.335857 -0.057381 0.122253
4.04898 1.47359 6.05236 -0.078810 0.188370 0.101206
0.33394 2.93004 6.84087 -0.267014 0.227920 0.356022
1.05837 3.60534 4.92436 -0.094130 0.860794 0.560062
7.32886 3.69877 8.78659 0.482167 0.063287 0.027276
7.83158 2.67446 7.62193 0.442347 0.280737 -0.452170
7.70398 6.25435 7.61723 -0.276556 -0.203593 0.175623
6.87379 5.11404 8.33623 0.335735 -0.086307 -0.253497
7.01472 6.44729 4.79714 0.310836 -0.260808 -0.268426
7.87762 5.87501 6.03278 0.526888 0.184483 0.083313
8.48067 8.37616 4.49596 0.403427 0.236036 -0.208192
7.07341 7.94019 4.50295 -0.510240 -0.359129 0.152103
8.21777 1.51168 2.84122 -0.325924 -0.307932 0.124502
8.85039 0.70914 3.98516 -0.073770 -0.020697 0.145017
3.82934 4.01236 7.99797 0.108165 0.112724 0.124700
4.37296 5.87465 6.73414 -0.297465 0.109726 0.094996
2.42964 7.03325 7.02772 0.090069 0.070927 -0.111076
2.03696 4.10299 1.08787 -0.136569 0.045714 -0.213001
2.11817 6.09424 2.01651 -0.009244 0.056151 -0.052372
3.95312 5.11776 1.32911 0.126724 0.096281 0.207337
2.92682 3.87864 3.46392 -0.413189 0.327423 0.140443
2.29891 5.70158 4.53337 0.270530 -0.054734 0.367185
4.72672 4.08500 5.06283 0.209340 0.030511 0.333702
5.13490 1.45991 5.26736 -0.272507 0.475686 -0.167368
3.29261 0.40264 5.72373 -0.083264 0.173988 0.062058
4.42004 1.33489 7.34539 0.068990 -0.021430 -0.005644
0.93517 1.74425 6.87936 0.314402 0.025245 0.149487
0.91553 3.71787 7.79632 0.115911 -0.395839 -0.104132
1.37245 2.46507 4.39375 0.331042 -1.173081 -0.258569
0.12186 4.15056 4.10884 0.225992 0.040587 0.283268
6.15686 3.17141 0.21525 0.168620 -0.535920 -0.036268
8.17462 3.72834 0.80885 0.433842 0.104456 -0.183862
8.01331 1.51720 8.28562 0.113981 -0.337647 -0.003551
6.80945 2.49916 6.76207 0.358507 -0.251733 0.075031
7.00469 7.38470 7.84045 -0.301701 0.281575 -0.585537
-0.12548 6.46845 8.20408 -0.270019 -0.311878 -0.082135
6.19554 5.69420 0.30879 0.353915 0.115354 0.483708
5.99562 4.74286 7.38561 -0.089877 -0.146531 0.037304
7.43496 5.73951 3.70469 -0.156045 0.093525 -0.050320
5.71831 6.19235 4.92717 -0.521594 -0.077420 0.238114
7.66725 4.53645 5.90339 0.060369 0.290028 -0.033916
0.18652 6.05970 5.78300 -0.962619 -0.275736 0.054844
-0.17382 8.35774 5.82596 0.477610 0.133662 -0.337932
0.13554 7.47743 3.76064 0.341552 -0.304505 -0.194846
6.44102 8.54395 5.53507 -0.514946 0.191594 -0.066315
6.46169 8.18608 3.31021 -0.123193 -0.201097 0.216613
8.34707 0.88469 1.65473 0.172273 -0.273319 -0.303273
6.88117 1.65020 3.13041 -0.099848 0.225208 -0.260783
1.14888 0.47303 3.76462 -0.050138 0.524331 -0.268200
8.48567 1.52850 5.05254 -0.019757 -0.327940 -0.261843
2.46766 6.00519 8.93061 -0.056478 0.470848 0.108030
3.25546 2.58759 5.86867 -0.303863 0.050574 0.668429
1.35127 5.45867 7.25366 -0.194653 -0.329505 0.295171
8.66025 2.51661 2.83908 0.085349 -0.163453 -0.337462
-----------------------------------------------------------------------------------
total drift: 0.006347 -0.006161 -0.008922
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.5868312874 eV
energy without entropy= -314.6111129307 energy(sigma->0) = -314.59492517
d Force = 0.4270678E+00[ 0.207E+00, 0.647E+00] d Energy = 0.4277873E+00-0.720E-03
d Force = 0.1353351E+03[ 0.134E+03, 0.137E+03] d Ewald = 0.1353831E+03-0.480E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.427787 1 .order -0.427068 -0.647371 -0.206764
(g-gl).g = 0.128E+01 g.g = 0.134E+01 gl.gl = 0.182E+01
g(Force) = 0.134E+01 g(Stress)= 0.000E+00 ortho =-0.200E-01
gamma = 0.70386
trial = 0.48718
opt step = 0.71580 (harmonic = 0.71580) maximal distance =0.07229133
next E = -314.634626 (d E = -0.47558)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1305035E+00 (-0.8943386E+01)
number of electron 338.0000005 magnetization
augmentation part 48.4141340 magnetization
free energy = -0.314456332302E+03 energy without entropy= -0.314481031360E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1761530E+00 (-0.2040335E+00)
number of electron 338.0000005 magnetization
augmentation part 48.4358424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8738
0.8738
free energy = -0.314632485309E+03 energy without entropy= -0.314657477272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.6484826E-03 (-0.3015812E-02)
number of electron 338.0000005 magnetization
augmentation part 48.4192922 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
1.0163 1.9264
free energy = -0.314631836826E+03 energy without entropy= -0.314656446235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1964768E-02 (-0.2019477E-02)
number of electron 338.0000005 magnetization
augmentation part 48.4121637 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2945
2.2952 0.8885 0.6999
free energy = -0.314633801595E+03 energy without entropy= -0.314658687879E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.9200178E-04 (-0.4183380E-03)
number of electron 338.0000005 magnetization
augmentation part 48.4131377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
2.4185 0.8641 0.8587 0.8587
free energy = -0.314633893596E+03 energy without entropy= -0.314658494118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.2449622E-03 (-0.1482993E-03)
number of electron 338.0000005 magnetization
augmentation part 48.4140453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.4642 0.9922 0.9922 0.7724 0.7724
free energy = -0.314633648634E+03 energy without entropy= -0.314658372412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.1484877E-04 (-0.3474539E-04)
number of electron 338.0000005 magnetization
augmentation part 48.4147118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2109
2.4622 1.1106 1.1106 0.9750 0.9750 0.6318
free energy = -0.314633633785E+03 energy without entropy= -0.314658256487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 2982
total energy-change (2. order) : 0.9345826E-05 (-0.3106574E-05)
number of electron 338.0000005 magnetization
augmentation part 48.4147118 magnetization
free energy = -0.314633624440E+03 energy without entropy= -0.314658259902E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3809 2 -57.3719 3 -60.4417 4 -58.7098 5 -58.4959
6 -60.7377 7 -58.9059 8 -58.8968 9 -58.9076 10 -58.9636
11 -59.1655 12 -58.8254 13 -58.9293 14 -59.2402 15 -58.7176
16 -58.7074 17 -57.9233 18 -58.5294 19 -81.4662 20 -81.1593
21 -80.5737 22 -81.2539 23 -81.1876 24 -81.1531 25 -81.3817
26 -81.8754 27 -81.6361 28 -81.5308 29 -81.3922 30 -81.3897
31 -82.0745 32 -82.0979 33 -82.4154 34 -81.9197 35 -81.6371
36 -81.8335 37 -81.8192 38 -81.6833 39 -81.9685 40 -82.0008
41 -81.7388 42 -81.7339 43 -81.5822 44 -81.9034 45 -82.1450
46 -82.1448 47 -81.6992 48 -81.8067 49 -81.6487 50 -81.8038
51 -81.3697 52 -80.9834 53 -81.5920 54 -81.6132 55 -77.0519
56 -77.4730 57 -38.2634 58 -38.1645
E-fermi : -2.1361 XC(G=0): -7.9154 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.6496 2.00000
2 -28.3368 2.00000
3 -28.1323 2.00000
4 -28.0852 2.00000
5 -27.9095 2.00000
6 -27.8886 2.00000
7 -27.7632 2.00000
8 -27.7005 2.00000
9 -27.5692 2.00000
10 -27.4197 2.00000
11 -27.3812 2.00000
12 -27.1520 2.00000
13 -27.0793 2.00000
14 -26.9799 2.00000
15 -26.9341 2.00000
16 -26.6161 2.00000
17 -26.5517 2.00000
18 -26.2859 2.00000
19 -26.2364 2.00000
20 -26.1740 2.00000
21 -26.1433 2.00000
22 -26.0341 2.00000
23 -25.9414 2.00000
24 -25.8900 2.00000
25 -25.8434 2.00000
26 -25.7887 2.00000
27 -25.7483 2.00000
28 -25.6968 2.00000
29 -25.6727 2.00000
30 -25.6124 2.00000
31 -25.5679 2.00000
32 -25.5452 2.00000
33 -25.3917 2.00000
34 -25.3701 2.00000
35 -25.2433 2.00000
36 -25.1748 2.00000
37 -22.5421 2.00000
38 -22.0886 2.00000
39 -16.0989 2.00000
40 -15.9043 2.00000
41 -15.4472 2.00000
42 -15.0482 2.00000
43 -14.6963 2.00000
44 -14.5347 2.00000
45 -13.7835 2.00000
46 -13.6610 2.00000
47 -13.2765 2.00000
48 -13.0259 2.00000
49 -12.8810 2.00000
50 -12.3271 2.00000
51 -12.0603 2.00000
52 -11.8536 2.00000
53 -11.5375 2.00000
54 -11.3390 2.00000
55 -11.0806 2.00000
56 -10.9995 2.00000
57 -10.7726 2.00000
58 -10.5996 2.00000
59 -10.5007 2.00000
60 -10.4044 2.00000
61 -10.3887 2.00000
62 -10.2634 2.00000
63 -10.1760 2.00000
64 -10.1443 2.00000
65 -10.0475 2.00000
66 -9.9903 2.00000
67 -9.8842 2.00000
68 -9.7927 2.00000
69 -9.7262 2.00000
70 -9.6643 2.00000
71 -9.6342 2.00000
72 -9.5870 2.00000
73 -9.5077 2.00000
74 -9.4552 2.00000
75 -9.4161 2.00000
76 -9.3498 2.00000
77 -9.2911 2.00000
78 -9.2536 2.00000
79 -9.1796 2.00000
80 -9.1610 2.00000
81 -9.0700 2.00000
82 -9.0617 2.00000
83 -9.0064 2.00000
84 -8.9222 2.00000
85 -8.8748 2.00000
86 -8.7380 2.00000
87 -8.6453 2.00000
88 -8.5943 2.00000
89 -8.5057 2.00000
90 -8.3480 2.00000
91 -8.2270 2.00000
92 -8.0381 2.00000
93 -7.7238 2.00000
94 -7.4222 2.00000
95 -7.2616 2.00000
96 -7.0199 2.00000
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162 -3.5981 2.00000
163 -3.4884 2.00000
164 -3.2181 2.00000
165 -3.0860 2.00000
166 -2.8915 2.00000
167 -2.7604 2.00009
168 -2.3330 2.04684
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200 8.1204 0.00000
201 8.1694 0.00000
202 8.2572 0.00000
203 8.4083 0.00000
204 8.4589 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
10.206 13.572 0.000 0.004 0.009 -0.000 -0.013 -0.026
13.572 18.048 0.000 0.006 0.011 -0.001 -0.018 -0.035
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total augmentation occupancy for first ion, spin component: 1
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0.104 -0.065 1.440 0.115 -0.114 0.139 -0.010 -0.000
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0.063 -0.046 -0.000 -0.007 0.117 0.001 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -83.79188 -2414.37331 -5411.68328 -58.38034 -269.61856 -142.39027
Hartree 8294.70249 6091.57087 3418.04650 56.47774 -361.35437 -108.40828
E(xc) -1776.17720 -1775.78864 -1776.38903 -0.59706 0.69732 -0.18770
Local -13408.82164 -8881.60162 -3213.33000 -28.21388 687.54792 252.84840
n-local -1553.51385 -1553.66717 -1548.24042 -1.18011 1.45380 0.27481
augment 646.61707 650.28873 646.89315 3.38428 -7.79138 0.28358
Kinetic 7267.77071 7263.94291 7243.45181 34.46307 -51.19764 3.30947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.3327861 -13.7467297 -35.3697532 5.9537077 -0.2629054 5.7300067
in kB -15.9048827 -29.8167872 -76.7173305 12.9136485 -0.5702443 12.4284388
external PRESSURE = -40.8130001 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.866E+02 -.174E+02 -.181E+02 -.955E+02 0.173E+02 0.135E+02 0.964E+01 0.236E+00 0.432E+01 -.459E-02 -.253E-02 -.284E-02
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0.105E+03 0.373E+03 0.930E+02 -.137E+03 -.418E+03 -.106E+03 0.315E+02 0.454E+02 0.136E+02 -.110E-01 0.840E-03 -.902E-02
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0.150E+03 -.330E+03 -.483E+03 -.179E+03 0.355E+03 0.525E+03 0.298E+02 -.250E+02 -.422E+02 0.727E-02 0.626E-02 0.925E-02
0.168E+03 0.147E+02 -.350E+02 -.206E+03 -.297E+02 -.335E+01 0.379E+02 0.148E+02 0.385E+02 -.747E-03 -.799E-02 0.236E-02
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0.312E+03 -.142E+03 -.183E+03 -.339E+03 0.168E+03 0.224E+03 0.265E+02 -.256E+02 -.419E+02 0.317E-02 0.115E-01 -.963E-02
0.373E+03 -.593E+02 0.544E+03 -.400E+03 0.695E+02 -.592E+03 0.265E+02 -.104E+02 0.487E+02 0.229E-02 0.900E-02 -.105E-01
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0.429E+03 -.652E+02 0.217E+03 -.481E+03 0.722E+02 -.207E+03 0.520E+02 -.670E+01 -.104E+02 0.118E-01 -.960E-02 -.784E-02
-.493E+03 0.150E+03 0.375E+03 0.546E+03 -.159E+03 -.385E+03 -.531E+02 0.102E+02 0.961E+01 -.660E-02 -.432E-02 -.164E-01
0.134E+03 -.389E+02 -.460E+02 -.148E+03 0.661E+02 0.826E+02 0.143E+02 -.277E+02 -.370E+02 0.108E-01 -.806E-02 -.145E-01
-.949E+01 -.364E+03 -.152E+03 0.651E+01 0.402E+03 0.153E+03 0.289E+01 -.384E+02 -.153E+01 0.286E-02 0.102E-01 0.508E-02
0.601E+02 0.162E+03 -.250E+02 -.976E+02 -.169E+03 0.241E+02 0.374E+02 0.722E+01 0.148E+01 -.857E-02 -.813E-02 0.268E-02
0.257E+02 -.403E+01 -.880E+01 -.323E+02 0.184E+01 0.721E+01 0.630E+01 0.186E+01 0.190E+01 0.342E-03 0.618E-04 -.683E-03
-.200E+02 -.430E+02 0.422E+02 0.225E+02 0.485E+02 -.425E+02 -.249E+01 -.563E+01 -.311E-01 0.107E-02 -.256E-02 -.509E-04
-----------------------------------------------------------------------------------------------
0.671E+01 -.725E+02 -.500E+01 0.384E-12 0.860E-12 -.497E-13 -.676E+01 0.725E+02 0.511E+01 0.479E-01 -.466E-01 -.110E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.48275 4.88656 7.00040 0.760781 0.130727 -0.261081
2.33409 5.76290 7.55140 0.016607 0.600120 0.022912
2.65170 5.32580 1.04764 -0.250933 -0.164684 -0.449398
2.44465 4.36875 4.66487 0.388129 -0.216753 0.109377
3.53104 3.95654 5.68105 -0.669195 -0.272820 0.226422
4.05193 1.47140 6.05615 -0.158996 0.269640 0.077494
0.33254 2.91857 6.84275 -0.123022 0.544265 0.524499
1.07070 3.59359 4.92254 -0.508495 1.458574 0.770100
7.32911 3.68369 8.79238 0.626539 0.401052 0.166343
7.83842 2.66626 7.62300 0.316376 0.410963 -0.411690
7.69185 6.24761 7.61213 -0.006697 -0.300684 0.343036
6.87165 5.10376 8.34745 0.403744 -0.014118 -0.399920
7.00043 6.44575 4.79906 0.613038 0.056148 -0.267901
7.87486 5.87618 6.03460 0.201259 -0.136754 0.042141
8.47442 8.38031 4.48927 0.295378 0.262864 -0.110146
7.07164 7.94625 4.49032 -0.967302 -0.489499 0.518604
8.21757 1.51441 2.81531 -0.233516 -0.267105 0.730571
8.84769 0.70251 3.96976 -0.227376 0.433030 -0.011545
3.85142 4.02156 8.00178 -0.057335 0.265599 0.012312
4.38079 5.88944 6.71670 -0.570029 -0.109535 0.287960
2.42592 7.03692 7.02993 0.066921 -0.010210 -0.110636
2.03825 4.11202 1.08561 -0.174071 0.044976 -0.260177
2.11380 6.09840 2.02127 -0.018756 0.073784 -0.065740
3.95020 5.12255 1.33961 0.195087 0.110076 0.208066
2.93826 3.88369 3.46842 -0.509250 0.302427 0.207065
2.30744 5.69768 4.53962 0.110207 0.182740 0.369687
4.73088 4.08142 5.07293 0.242014 0.021329 0.284977
5.13222 1.46991 5.25854 -0.393331 0.445313 -0.043351
3.29114 0.40216 5.72656 -0.000517 0.193026 0.063362
4.42997 1.32420 7.34859 0.079508 -0.012070 -0.137948
0.93205 1.73646 6.88483 0.353947 -0.051720 0.143125
0.92282 3.71965 7.79811 -0.051156 -0.625603 -0.276701
1.38660 2.46499 4.40567 0.500845 -1.838578 -0.567191
0.11983 4.13431 4.11275 0.338456 0.030285 0.305147
6.16618 3.16024 0.23834 0.131122 -0.593948 -0.106993
8.18531 3.72863 0.81339 0.362332 0.045871 -0.314759
8.02055 1.51510 8.28808 0.134912 -0.535585 0.043975
6.81488 2.49022 6.76422 0.355386 -0.255830 0.063519
6.98068 7.36741 7.82555 -0.334773 0.401307 -0.544411
-0.13346 6.47842 8.20394 -0.445249 -0.329332 -0.174556
6.20835 5.69899 0.32307 0.348985 -0.034512 0.425579
5.98891 4.73521 7.39862 -0.101911 -0.134436 0.100595
7.42131 5.73085 3.71391 -0.165327 0.044715 -0.136791
5.70715 6.20306 4.93356 -0.576106 -0.093984 0.174667
7.65406 4.52961 5.89516 0.130764 0.521516 0.051832
0.17618 6.05656 5.78814 -0.784508 -0.236763 -0.005098
-0.18231 8.36811 5.81827 0.497220 0.077792 -0.266270
0.11920 7.47504 3.76278 0.551131 -0.460745 -0.334615
6.43265 8.55382 5.53076 -0.336737 0.058379 -0.357786
6.45531 8.18521 3.29882 -0.062562 -0.166162 0.270651
8.33055 0.89538 1.63839 0.257121 -0.533378 -0.720354
6.88682 1.66398 3.11170 -0.243645 0.285011 -0.210479
1.13890 0.47153 3.74062 0.149131 0.525095 -0.253415
8.49226 1.53823 5.03600 -0.031009 -0.460832 -0.383827
2.48249 6.02179 8.93663 -0.096539 0.392667 -0.011042
3.24825 2.58569 5.88738 -0.056962 0.222384 0.657777
1.36176 5.45091 7.26289 -0.327890 -0.324811 0.310174
8.67885 2.51121 2.81823 0.056259 -0.141223 -0.318146
-----------------------------------------------------------------------------------
total drift: 0.004817 0.004648 -0.005454
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.6336244396 eV
energy without entropy= -314.6582599021 energy(sigma->0) = -314.64183626
d Force = 0.4722136E-01[-0.259E-02, 0.970E-01] d Energy = 0.4679315E-01 0.428E-03
d Force = 0.6237914E+02[ 0.620E+02, 0.628E+02] d Ewald = 0.6238434E+02-0.520E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.7023807E+00 (-0.4610899E+02)
number of electron 337.9999987 magnetization
augmentation part 48.3810729 magnetization
free energy = -0.313931253054E+03 energy without entropy= -0.313957208909E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1075982E+01 (-0.1241443E+01)
number of electron 337.9999989 magnetization
augmentation part 48.4672456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8134
0.8134
free energy = -0.315007234672E+03 energy without entropy= -0.315032997287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.2580255E-01 (-0.1835135E-01)
number of electron 337.9999989 magnetization
augmentation part 48.3962179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3720
0.9676 1.7764
free energy = -0.314981432126E+03 energy without entropy= -0.315005487293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.5265360E-02 (-0.1055935E-01)
number of electron 337.9999989 magnetization
augmentation part 48.3555805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
2.2172 0.8099 0.8099
free energy = -0.314986697486E+03 energy without entropy= -0.315010869629E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.2716107E-02 (-0.2309935E-02)
number of electron 337.9999989 magnetization
augmentation part 48.3632812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
2.4574 0.8668 0.9879 0.9879
free energy = -0.314989413593E+03 energy without entropy= -0.315013571278E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.7770027E-03 (-0.7651527E-03)
number of electron 337.9999989 magnetization
augmentation part 48.3653037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2632
2.4445 0.8843 0.8843 1.0516 1.0516
free energy = -0.314988636590E+03 energy without entropy= -0.315012787384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.8697172E-04 (-0.9004460E-04)
number of electron 337.9999989 magnetization
augmentation part 48.3694540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.4370 1.2346 1.2346 0.9955 0.9955 0.8686
free energy = -0.314988549618E+03 energy without entropy= -0.315012722046E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1927808E-04 (-0.1696546E-04)
number of electron 337.9999989 magnetization
augmentation part 48.3705198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3125
2.4945 1.7479 1.0048 1.0048 1.0525 0.9415 0.9415
free energy = -0.314988530340E+03 energy without entropy= -0.315012687709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.7077208E-05 (-0.5194924E-05)
number of electron 337.9999989 magnetization
augmentation part 48.3705198 magnetization
free energy = -0.314988523263E+03 energy without entropy= -0.315012709392E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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band No. band energies occupation
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167 -2.7741 2.00042
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.575 0.000 0.004 0.009 -0.002 -0.012 -0.027
13.575 18.052 0.001 0.005 0.012 -0.002 -0.015 -0.036
0.000 0.001 -4.372 0.009 -0.005 8.569 -0.017 0.010
0.004 0.005 0.009 -4.368 -0.002 -0.017 8.562 0.004
0.009 0.012 -0.005 -0.002 -4.366 0.010 0.004 8.559
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-0.012 -0.015 -0.017 8.562 0.004 0.035 -18.921 -0.009
-0.027 -0.036 0.010 0.004 8.559 -0.020 -0.009 -18.914
total augmentation occupancy for first ion, spin component: 1
7.070 -3.266 0.119 0.153 0.265 0.023 0.034 0.066
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0.119 -0.079 1.440 0.117 -0.092 0.139 -0.010 0.003
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0.066 -0.048 0.003 -0.007 0.116 0.001 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -195.75039 -2500.99138 -5365.96659 0.22143 -311.24820 -115.12443
Hartree 8183.64281 6024.16364 3447.32588 89.34984 -384.93354 -94.00917
E(xc) -1775.48820 -1775.17283 -1775.67428 -0.47056 0.63681 -0.15379
Local -13185.89037 -8730.33944 -3288.96612 -115.06861 749.82497 214.04262
n-local -1552.79845 -1551.64924 -1547.66520 -1.71466 1.89317 -0.04849
augment 646.51033 649.92695 646.82687 3.16268 -7.67253 -0.01764
Kinetic 7263.65889 7258.66124 7241.78154 31.60167 -49.79102 1.15138
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.2338724 -19.5195438 -36.4563898 7.0817758 -1.2903443 5.8404788
in kB -22.1973664 -42.3380758 -79.0742556 15.3604389 -2.7987691 12.6680540
external PRESSURE = -47.8698993 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.118E+02 -.577E+02 -.602E+01 0.195E-12 -.220E-12 -.774E-12 -.118E+02 0.577E+02 0.598E+01 0.354E-01 -.786E-02 0.401E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.51036 4.90865 6.99820 0.197023 0.046150 0.168402
2.34415 5.78210 7.56649 0.019209 0.290422 -0.186433
2.64541 5.34006 1.03808 0.208426 0.080722 0.445798
2.44842 4.36814 4.68236 0.536838 -0.362817 -0.118478
3.52881 3.96021 5.69847 -0.242512 -0.545642 0.307390
4.05363 1.47405 6.06559 -0.306507 0.302960 0.038527
0.32665 2.91003 6.85991 0.360746 0.138097 0.269209
1.08183 3.60804 4.93878 -0.183119 -1.106292 -0.008856
7.34571 3.66440 8.80803 0.339432 0.445104 0.131358
7.85998 2.66075 7.61450 0.104605 -0.140932 0.252353
7.66786 6.22667 7.61093 0.057018 0.121203 0.127789
6.87783 5.08321 8.35919 -0.067747 0.230992 -0.009540
6.98814 6.44417 4.79594 -0.219005 0.248666 0.190932
7.87463 5.87498 6.03926 -1.201311 -0.346310 0.046698
8.46973 8.39521 4.47331 -0.500042 -0.566693 -0.113530
7.04331 7.94557 4.47886 -0.067381 -0.059249 0.603694
8.21117 1.51288 2.78324 0.041101 -0.121391 0.220216
8.83655 0.70064 3.93923 -0.087785 0.640369 -0.383346
3.89327 4.04645 8.00957 -0.287387 0.435948 -0.112295
4.38152 5.91568 6.68985 -0.374613 -0.200524 0.512139
2.42034 7.04387 7.03142 -0.040167 0.059518 -0.153277
2.03632 4.13090 1.07450 -0.213848 0.043610 -0.425143
2.10473 6.10846 2.02891 -0.027266 -0.056629 -0.267315
3.94949 5.13477 1.36556 -0.124239 0.123722 -0.029791
2.94763 3.90137 3.48257 -0.503817 0.168819 0.151881
2.32701 5.69473 4.56140 -0.083380 0.498538 0.409368
4.74526 4.07496 5.10009 -0.189152 -0.118942 0.306822
5.11684 1.50099 5.24011 -0.516121 0.377225 0.137865
3.28823 0.40618 5.73373 0.107948 0.235159 0.047298
4.45152 1.30291 7.35134 0.127074 0.021874 -0.276972
0.93502 1.71984 6.89927 0.062288 0.272162 0.010015
0.93581 3.70707 7.79453 -0.079954 -0.503834 -0.083215
1.42725 2.41756 4.41448 0.038271 0.791534 0.422500
0.12456 4.10320 4.12827 0.383374 0.142517 0.176649
6.18785 3.12305 0.28092 0.547470 -0.312859 -0.403024
8.21560 3.73038 0.81420 0.328377 0.004023 -0.351452
8.03821 1.49721 8.29405 0.136714 -0.110640 -0.248301
6.83469 2.46611 6.77006 0.293424 -0.122027 -0.090826
6.92495 7.34380 7.78229 -0.107159 0.089070 -0.384223
-0.16055 6.48953 8.19916 -0.489203 -0.274157 -0.116965
6.24246 5.70749 0.36206 0.526047 -0.466445 -0.062734
5.97312 4.71674 7.42675 0.095399 -0.024891 0.262268
7.39028 5.71498 3.72850 -0.110720 -0.047390 -0.333368
5.67042 6.22166 4.95058 0.347442 -0.004328 -0.110273
7.63152 4.52960 5.88034 0.076971 0.257964 0.176556
0.13572 6.04429 5.79809 0.616021 0.045314 -0.214700
-0.18618 8.39045 5.79635 0.523619 -0.015706 -0.150656
0.10130 7.45851 3.75836 0.520177 -0.172023 -0.234358
6.40757 8.57469 5.51309 -0.239164 -0.124909 -0.503769
6.44118 8.17925 3.28342 -0.166246 -0.136957 0.202540
8.30474 0.90265 1.58780 0.259289 -0.529068 -0.239850
6.89164 1.69836 3.06956 -0.411731 0.283639 -0.082402
1.12314 0.48208 3.68698 0.197758 0.182833 -0.348721
8.50442 1.54547 4.99365 -0.183598 -0.315998 -0.141981
2.50910 6.06448 8.94817 -0.121798 0.145014 -0.259456
3.23264 2.58766 5.94103 0.297566 0.506001 0.607531
1.37392 5.42734 7.28898 -0.109995 -0.101359 0.418733
8.71680 2.49697 2.76911 -0.094663 -0.341158 -0.199279
-----------------------------------------------------------------------------------
total drift: 0.004672 -0.004255 0.001972
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.9885232630 eV
energy without entropy= -315.0127093924 energy(sigma->0) = -314.99658531
d Force = 0.3605090E+00[ 0.863E-01, 0.635E+00] d Energy = 0.3548988E+00 0.561E-02
d Force = 0.1528246E+03[ 0.151E+03, 0.154E+03] d Ewald = 0.1528601E+03-0.355E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.354899 1 .order -0.360509 -0.634721 -0.086297
(g-gl).g = 0.113E+01 g.g = 0.120E+01 gl.gl = 0.134E+01
g(Force) = 0.120E+01 g(Stress)= 0.000E+00 ortho =-0.113E-01
gamma = 0.84214
trial = 0.53290
opt step = 0.62324 (harmonic = 0.61676) maximal distance =0.06274457
next E = -314.995811 (d E = -0.36219)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1912210E-01 (-0.1326252E+01)
number of electron 337.9999989 magnetization
augmentation part 48.3625342 magnetization
free energy = -0.314969408244E+03 energy without entropy= -0.314993546260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.2602172E-01 (-0.3034336E-01)
number of electron 337.9999989 magnetization
augmentation part 48.3683808 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
0.8665
free energy = -0.314995429968E+03 energy without entropy= -0.315019902645E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.3499397E-03 (-0.6088001E-03)
number of electron 337.9999989 magnetization
augmentation part 48.3638115 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
0.9654 1.5255
free energy = -0.314995080028E+03 energy without entropy= -0.315019231299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.1711602E-03 (-0.2191690E-03)
number of electron 337.9999989 magnetization
augmentation part 48.3625931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.3141 0.9076 0.6443
free energy = -0.314995251189E+03 energy without entropy= -0.315019547088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.1705406E-03 (-0.8478430E-04)
number of electron 337.9999989 magnetization
augmentation part 48.3624076 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.3883 0.9261 0.9261 0.6762
free energy = -0.314995421729E+03 energy without entropy= -0.315019642142E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.2133169E-04 (-0.1526187E-04)
number of electron 337.9999989 magnetization
augmentation part 48.3625829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2346
2.4773 1.1283 1.1283 0.7777 0.6614
free energy = -0.314995400397E+03 energy without entropy= -0.315019625913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.5770453E-06 (-0.5417738E-05)
number of electron 337.9999989 magnetization
augmentation part 48.3625829 magnetization
free energy = -0.314995400975E+03 energy without entropy= -0.315019627511E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4267 2 -57.4994 3 -60.4492 4 -58.7915 5 -58.5004
6 -60.7198 7 -59.0091 8 -58.8271 9 -58.9859 10 -59.0239
11 -59.1665 12 -58.8715 13 -58.8887 14 -59.2758 15 -58.6874
16 -58.6868 17 -57.8787 18 -58.5131 19 -81.4033 20 -81.3169
21 -80.7455 22 -81.4356 23 -81.0584 24 -80.9876 25 -81.3556
26 -81.9404 27 -81.5903 28 -81.5387 29 -81.3651 30 -81.3824
31 -81.9587 32 -82.2521 33 -81.7004 34 -82.1493 35 -81.5827
36 -81.9249 37 -81.6140 38 -81.7824 39 -81.8987 40 -82.0516
41 -81.5956 42 -81.7988 43 -81.7486 44 -81.6532 45 -82.0455
46 -82.5707 47 -81.7435 48 -81.7427 49 -81.5918 50 -81.8203
51 -81.1957 52 -81.0421 53 -81.5271 54 -81.6340 55 -77.2824
56 -77.4160 57 -38.3234 58 -38.0251
E-fermi : -2.2134 XC(G=0): -7.9246 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5474 2.00000
2 -28.0990 2.00000
3 -28.0151 2.00000
4 -27.9862 2.00000
5 -27.8720 2.00000
6 -27.8175 2.00000
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8 -27.6344 2.00000
9 -27.5384 2.00000
10 -27.3793 2.00000
11 -27.3270 2.00000
12 -27.1740 2.00000
13 -27.0371 2.00000
14 -26.9278 2.00000
15 -26.9129 2.00000
16 -26.5932 2.00000
17 -26.4690 2.00000
18 -26.3598 2.00000
19 -26.2373 2.00000
20 -26.1512 2.00000
21 -26.0069 2.00000
22 -25.9981 2.00000
23 -25.9227 2.00000
24 -25.8417 2.00000
25 -25.7949 2.00000
26 -25.7640 2.00000
27 -25.7327 2.00000
28 -25.6892 2.00000
29 -25.6454 2.00000
30 -25.6035 2.00000
31 -25.5025 2.00000
32 -25.4947 2.00000
33 -25.4399 2.00000
34 -25.4143 2.00000
35 -25.1504 2.00000
36 -25.1406 2.00000
37 -22.4269 2.00000
38 -22.3082 2.00000
39 -15.9721 2.00000
40 -15.9202 2.00000
41 -15.4934 2.00000
42 -15.0467 2.00000
43 -14.6936 2.00000
44 -14.5576 2.00000
45 -13.7709 2.00000
46 -13.7010 2.00000
47 -13.3693 2.00000
48 -13.0516 2.00000
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50 -12.3020 2.00000
51 -12.0659 2.00000
52 -11.8310 2.00000
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66 -9.9714 2.00000
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68 -9.7770 2.00000
69 -9.7115 2.00000
70 -9.6247 2.00000
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74 -9.4234 2.00000
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76 -9.3318 2.00000
77 -9.2378 2.00000
78 -9.2270 2.00000
79 -9.1740 2.00000
80 -9.1490 2.00000
81 -9.0581 2.00000
82 -9.0330 2.00000
83 -9.0048 2.00000
84 -8.8764 2.00000
85 -8.8265 2.00000
86 -8.6961 2.00000
87 -8.6053 2.00000
88 -8.5629 2.00000
89 -8.4645 2.00000
90 -8.2284 2.00000
91 -8.1929 2.00000
92 -8.0343 2.00000
93 -7.7625 2.00000
94 -7.4511 2.00000
95 -7.1993 2.00000
96 -7.0028 2.00000
97 -6.8888 2.00000
98 -6.7504 2.00000
99 -6.7453 2.00000
100 -6.6440 2.00000
101 -6.5837 2.00000
102 -6.5129 2.00000
103 -6.4296 2.00000
104 -6.4141 2.00000
105 -6.3099 2.00000
106 -6.2058 2.00000
107 -6.1797 2.00000
108 -6.1265 2.00000
109 -6.0595 2.00000
110 -5.9486 2.00000
111 -5.8992 2.00000
112 -5.8724 2.00000
113 -5.8630 2.00000
114 -5.8339 2.00000
115 -5.8251 2.00000
116 -5.7794 2.00000
117 -5.7457 2.00000
118 -5.6889 2.00000
119 -5.6365 2.00000
120 -5.5943 2.00000
121 -5.5730 2.00000
122 -5.5386 2.00000
123 -5.4850 2.00000
124 -5.4654 2.00000
125 -5.4211 2.00000
126 -5.3378 2.00000
127 -5.3055 2.00000
128 -5.2594 2.00000
129 -5.2333 2.00000
130 -5.1891 2.00000
131 -5.1528 2.00000
132 -5.0929 2.00000
133 -5.0643 2.00000
134 -5.0589 2.00000
135 -5.0044 2.00000
136 -4.9830 2.00000
137 -4.9347 2.00000
138 -4.8907 2.00000
139 -4.8726 2.00000
140 -4.8312 2.00000
141 -4.8008 2.00000
142 -4.7556 2.00000
143 -4.7412 2.00000
144 -4.6955 2.00000
145 -4.6470 2.00000
146 -4.6088 2.00000
147 -4.5652 2.00000
148 -4.5587 2.00000
149 -4.4998 2.00000
150 -4.4389 2.00000
151 -4.3697 2.00000
152 -4.3122 2.00000
153 -4.2797 2.00000
154 -4.2102 2.00000
155 -4.1339 2.00000
156 -4.0770 2.00000
157 -4.0343 2.00000
158 -3.9946 2.00000
159 -3.9724 2.00000
160 -3.8569 2.00000
161 -3.7978 2.00000
162 -3.6687 2.00000
163 -3.6078 2.00000
164 -3.2356 2.00000
165 -3.0450 2.00000
166 -2.9431 2.00000
167 -2.7277 2.00168
168 -2.3967 2.02822
169 -2.3694 1.96947
170 1.3370 -0.00000
171 3.6940 0.00000
172 4.0090 0.00000
173 4.1539 0.00000
174 4.2254 0.00000
175 4.3610 0.00000
176 4.5577 0.00000
177 4.8823 0.00000
178 5.1072 0.00000
179 5.3724 0.00000
180 5.4515 0.00000
181 5.5061 0.00000
182 5.6044 0.00000
183 5.8578 0.00000
184 5.9510 0.00000
185 6.1965 0.00000
186 6.3550 0.00000
187 6.6018 0.00000
188 6.7883 0.00000
189 6.8518 0.00000
190 6.9869 0.00000
191 7.1488 0.00000
192 7.1921 0.00000
193 7.3262 0.00000
194 7.3908 0.00000
195 7.6054 0.00000
196 7.6414 0.00000
197 7.7784 0.00000
198 7.8500 0.00000
199 7.8817 0.00000
200 7.9122 0.00000
201 8.0669 0.00000
202 8.1316 0.00000
203 8.1807 0.00000
204 8.2394 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.5438 2.00000
2 -28.0994 2.00000
3 -28.0214 2.00000
4 -27.9953 2.00000
5 -27.8812 2.00000
6 -27.8092 2.00000
7 -27.7849 2.00000
8 -27.6179 2.00000
9 -27.5348 2.00000
10 -27.4280 2.00000
11 -27.2982 2.00000
12 -27.1653 2.00000
13 -27.0296 2.00000
14 -26.9370 2.00000
15 -26.9145 2.00000
16 -26.5924 2.00000
17 -26.4682 2.00000
18 -26.3624 2.00000
19 -26.2366 2.00000
20 -26.1508 2.00000
21 -26.0287 2.00000
22 -26.0089 2.00000
23 -25.9011 2.00000
24 -25.8395 2.00000
25 -25.7962 2.00000
26 -25.7697 2.00000
27 -25.7341 2.00000
28 -25.6855 2.00000
29 -25.6443 2.00000
30 -25.6062 2.00000
31 -25.5025 2.00000
32 -25.4968 2.00000
33 -25.4433 2.00000
34 -25.4130 2.00000
35 -25.1512 2.00000
36 -25.1413 2.00000
37 -22.4273 2.00000
38 -22.3086 2.00000
39 -15.9627 2.00000
40 -15.9346 2.00000
41 -15.4928 2.00000
42 -15.0469 2.00000
43 -14.6908 2.00000
44 -14.5431 2.00000
45 -13.7646 2.00000
46 -13.7027 2.00000
47 -13.4006 2.00000
48 -13.0464 2.00000
49 -12.8635 2.00000
50 -12.2586 2.00000
51 -12.0994 2.00000
52 -11.8594 2.00000
53 -11.4393 2.00000
54 -11.4230 2.00000
55 -11.0800 2.00000
56 -11.0267 2.00000
57 -10.7828 2.00000
58 -10.5648 2.00000
59 -10.4999 2.00000
60 -10.4437 2.00000
61 -10.2862 2.00000
62 -10.2398 2.00000
63 -10.1812 2.00000
64 -10.1185 2.00000
65 -10.0140 2.00000
66 -9.9619 2.00000
67 -9.8479 2.00000
68 -9.7558 2.00000
69 -9.7005 2.00000
70 -9.6262 2.00000
71 -9.5584 2.00000
72 -9.5280 2.00000
73 -9.4736 2.00000
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75 -9.4247 2.00000
76 -9.3376 2.00000
77 -9.2703 2.00000
78 -9.1991 2.00000
79 -9.1654 2.00000
80 -9.1205 2.00000
81 -9.0659 2.00000
82 -9.0209 2.00000
83 -8.9488 2.00000
84 -8.8580 2.00000
85 -8.7625 2.00000
86 -8.7284 2.00000
87 -8.6073 2.00000
88 -8.5885 2.00000
89 -8.5004 2.00000
90 -8.2536 2.00000
91 -8.2150 2.00000
92 -8.0766 2.00000
93 -7.7592 2.00000
94 -7.4908 2.00000
95 -7.2430 2.00000
96 -6.9825 2.00000
97 -6.9143 2.00000
98 -6.7501 2.00000
99 -6.7209 2.00000
100 -6.6489 2.00000
101 -6.6227 2.00000
102 -6.5090 2.00000
103 -6.4282 2.00000
104 -6.3571 2.00000
105 -6.3182 2.00000
106 -6.2208 2.00000
107 -6.1745 2.00000
108 -6.1085 2.00000
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110 -5.9976 2.00000
111 -5.9602 2.00000
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113 -5.8490 2.00000
114 -5.8403 2.00000
115 -5.8065 2.00000
116 -5.7555 2.00000
117 -5.7279 2.00000
118 -5.6558 2.00000
119 -5.6396 2.00000
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123 -5.5057 2.00000
124 -5.4350 2.00000
125 -5.4245 2.00000
126 -5.3362 2.00000
127 -5.3139 2.00000
128 -5.2971 2.00000
129 -5.2282 2.00000
130 -5.1894 2.00000
131 -5.1587 2.00000
132 -5.1161 2.00000
133 -5.0826 2.00000
134 -5.0416 2.00000
135 -4.9896 2.00000
136 -4.9514 2.00000
137 -4.9231 2.00000
138 -4.9123 2.00000
139 -4.8572 2.00000
140 -4.8247 2.00000
141 -4.8209 2.00000
142 -4.7873 2.00000
143 -4.7645 2.00000
144 -4.6922 2.00000
145 -4.6515 2.00000
146 -4.6187 2.00000
147 -4.5921 2.00000
148 -4.5017 2.00000
149 -4.4717 2.00000
150 -4.4465 2.00000
151 -4.3834 2.00000
152 -4.3032 2.00000
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154 -4.1911 2.00000
155 -4.1452 2.00000
156 -4.1128 2.00000
157 -4.0748 2.00000
158 -3.9944 2.00000
159 -3.9357 2.00000
160 -3.8111 2.00000
161 -3.7775 2.00000
162 -3.6678 2.00000
163 -3.6204 2.00000
164 -3.2456 2.00000
165 -3.0370 2.00000
166 -2.9573 2.00000
167 -2.7255 2.00176
168 -2.4183 2.05495
169 -2.3710 1.97371
170 1.3392 -0.00000
171 3.6515 0.00000
172 3.9835 0.00000
173 4.1732 0.00000
174 4.2807 0.00000
175 4.3584 0.00000
176 4.5706 0.00000
177 4.8454 0.00000
178 5.1384 0.00000
179 5.3040 0.00000
180 5.4715 0.00000
181 5.5733 0.00000
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183 5.8789 0.00000
184 5.9589 0.00000
185 6.0909 0.00000
186 6.1646 0.00000
187 6.4757 0.00000
188 6.6915 0.00000
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196 7.6290 0.00000
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199 7.8725 0.00000
200 7.9023 0.00000
201 8.0281 0.00000
202 8.0926 0.00000
203 8.1315 0.00000
204 8.2949 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.5382 2.00000
2 -28.1303 2.00000
3 -28.0228 2.00000
4 -27.9814 2.00000
5 -27.8659 2.00000
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25 -25.7944 2.00000
26 -25.7598 2.00000
27 -25.7338 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -214.52808 -2515.72884 -5358.05885 10.07859 -318.03748 -110.53491
Hartree 8165.00741 6012.74222 3452.46427 94.76752 -388.72528 -91.59299
E(xc) -1775.36963 -1775.06700 -1775.55125 -0.44846 0.62641 -0.14798
Local -13148.46908 -8704.59301 -3302.12709 -129.55007 759.95116 207.50809
n-local -1552.66402 -1551.29656 -1547.55042 -1.80810 1.96483 -0.09776
augment 646.48486 649.85779 646.81277 3.12323 -7.65446 -0.06756
Kinetic 7263.00786 7257.77875 7241.53163 31.08423 -49.53885 0.76947
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6491784 -20.4251630 -36.5974256 7.2469487 -1.4136761 5.8363562
in kB -23.0981691 -44.3023724 -79.3801636 15.7187006 -3.0662768 12.6591121
external PRESSURE = -48.9269017 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.108E+03 0.371E+03 0.943E+02 -.140E+03 -.415E+03 -.108E+03 0.317E+02 0.449E+02 0.136E+02 -.433E-02 0.743E-03 0.571E-02
0.931E+01 0.278E+03 -.555E+03 0.664E+01 -.286E+03 0.608E+03 -.158E+02 0.746E+01 -.534E+02 0.745E-03 0.582E-03 -.167E-02
-.236E+03 0.402E+03 -.275E+03 0.263E+03 -.454E+03 0.276E+03 -.262E+02 0.515E+02 -.117E+01 0.344E-02 -.613E-03 0.152E-02
-.162E+03 0.207E+02 -.323E+03 0.186E+03 0.609E+01 0.359E+03 -.235E+02 -.272E+02 -.360E+02 0.359E-02 -.270E-03 -.186E-02
-.206E+03 0.252E+03 0.302E+03 0.221E+03 -.300E+03 -.322E+03 -.156E+02 0.489E+02 0.203E+02 0.593E-02 -.988E-02 0.420E-02
0.144E+03 -.576E+02 0.404E+03 -.185E+03 0.785E+02 -.437E+03 0.406E+02 -.207E+02 0.324E+02 -.589E-03 -.521E-03 0.549E-02
0.347E+03 0.310E+03 -.378E+03 -.392E+03 -.332E+03 0.399E+03 0.454E+02 0.213E+02 -.218E+02 0.237E-02 -.137E-02 0.218E-02
-.169E+03 -.162E+02 -.356E+03 0.204E+03 0.192E+02 0.398E+03 -.340E+02 -.304E+01 -.424E+02 0.124E-01 0.615E-02 -.505E-03
-.318E+02 0.452E+03 -.314E+03 0.382E+02 -.500E+03 0.341E+03 -.630E+01 0.479E+02 -.276E+02 0.634E-02 0.179E-02 -.493E-02
0.213E+03 0.230E+03 0.582E+02 -.257E+03 -.240E+03 -.945E+02 0.441E+02 0.960E+01 0.362E+02 0.542E-02 0.537E-03 -.653E-03
0.216E+03 -.455E+03 -.321E+03 -.246E+03 0.502E+03 0.329E+03 0.306E+02 -.477E+02 -.833E+01 -.508E-02 -.102E-01 -.137E-01
-.225E+03 -.289E+03 -.415E+03 0.271E+03 0.302E+03 0.439E+03 -.463E+02 -.136E+02 -.244E+02 -.274E-02 -.358E-02 -.658E-02
0.140E+03 -.322E+03 -.472E+03 -.166E+03 0.347E+03 0.513E+03 0.268E+02 -.251E+02 -.412E+02 0.866E-02 -.105E-02 0.263E-02
0.160E+03 0.215E+02 -.478E+02 -.198E+03 -.365E+02 0.107E+02 0.386E+02 0.150E+02 0.374E+02 -.255E-02 -.458E-02 0.162E-03
0.663E+02 0.132E+03 0.550E+03 -.510E+02 -.163E+03 -.595E+03 -.154E+02 0.308E+02 0.448E+02 0.227E-02 -.733E-02 0.721E-02
0.355E+03 -.119E+03 0.244E+03 -.411E+03 0.109E+03 -.238E+03 0.565E+02 0.104E+02 -.629E+01 -.653E-02 -.145E-02 0.853E-02
0.813E+02 0.212E+03 0.134E+03 -.926E+02 -.263E+03 -.144E+03 0.113E+02 0.506E+02 0.949E+01 0.218E-03 0.152E-02 -.341E-02
-.296E+03 -.139E+03 0.282E+02 0.353E+03 0.149E+03 -.404E+02 -.563E+02 -.955E+01 0.119E+02 -.103E-01 -.591E-02 0.194E-02
-.208E+03 -.704E+02 -.339E+03 0.224E+03 0.721E+02 0.390E+03 -.160E+02 -.179E+01 -.513E+02 0.314E-02 -.112E-02 -.125E-02
-.271E+03 0.971E+02 0.454E+03 0.301E+03 -.135E+03 -.484E+03 -.292E+02 0.380E+02 0.296E+02 -.139E-02 -.125E-01 0.467E-02
0.300E+03 -.143E+03 -.171E+03 -.326E+03 0.170E+03 0.212E+03 0.260E+02 -.262E+02 -.412E+02 -.177E-02 0.289E-02 0.409E-03
0.366E+03 -.619E+02 0.540E+03 -.392E+03 0.719E+02 -.589E+03 0.260E+02 -.102E+02 0.494E+02 0.177E-02 -.453E-02 0.269E-02
-.746E+02 0.242E+03 0.304E+03 0.777E+02 -.266E+03 -.355E+03 -.290E+01 0.237E+02 0.507E+02 -.124E-02 0.612E-02 -.939E-02
0.428E+03 -.624E+02 0.199E+03 -.481E+03 0.712E+02 -.189E+03 0.528E+02 -.848E+01 -.100E+02 0.428E-02 0.910E-02 -.107E-02
-.490E+03 0.157E+03 0.383E+03 0.543E+03 -.166E+03 -.394E+03 -.533E+02 0.906E+01 0.106E+02 -.590E-02 0.374E-02 -.609E-03
0.132E+03 -.459E+02 -.449E+02 -.146E+03 0.749E+02 0.823E+02 0.130E+02 -.292E+02 -.375E+02 0.715E-02 0.371E-02 -.264E-02
-.132E+02 -.372E+03 -.149E+03 0.125E+02 0.413E+03 0.150E+03 0.551E+00 -.406E+02 -.127E+01 0.260E-02 0.476E-02 -.225E-02
0.639E+02 0.157E+03 -.474E+02 -.102E+03 -.164E+03 0.497E+02 0.384E+02 0.703E+01 -.170E+01 -.672E-02 0.366E-02 0.124E-01
0.261E+02 -.343E+01 -.947E+01 -.322E+02 0.122E+01 0.816E+01 0.603E+01 0.214E+01 0.175E+01 -.652E-03 -.404E-03 -.489E-03
-.251E+02 -.417E+02 0.407E+02 0.276E+02 0.467E+02 -.410E+02 -.271E+01 -.534E+01 0.109E+00 0.493E-03 0.131E-02 0.297E-03
-----------------------------------------------------------------------------------------------
0.127E+02 -.554E+02 -.626E+01 -.565E-12 0.995E-12 -.789E-12 -.127E+02 0.554E+02 0.624E+01 0.107E-01 0.299E-02 0.260E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.51504 4.91240 6.99782 0.105974 0.029140 0.240787
2.34585 5.78536 7.56905 0.015935 0.240894 -0.216269
2.64434 5.34248 1.03645 0.286175 0.122378 0.597222
2.44906 4.36804 4.68532 0.562594 -0.386418 -0.158763
3.52843 3.96084 5.70142 -0.171500 -0.593064 0.322175
4.05392 1.47450 6.06719 -0.329452 0.305087 0.031405
0.32565 2.90858 6.86283 0.444954 0.073594 0.218489
1.08372 3.61048 4.94153 -0.150133 -1.452453 -0.091857
7.34853 3.66113 8.81068 0.292943 0.451583 0.127005
7.86363 2.65981 7.61306 0.064781 -0.230871 0.364482
7.66379 6.22312 7.61072 0.066183 0.194959 0.093700
6.87888 5.07973 8.36118 -0.144510 0.271290 0.052873
6.98606 6.44391 4.79541 -0.350284 0.286313 0.267507
7.87459 5.87477 6.04006 -1.474562 -0.386148 0.054958
8.46893 8.39774 4.47061 -0.623635 -0.705367 -0.112793
7.03851 7.94546 4.47691 0.072358 0.010288 0.615462
8.21008 1.51263 2.77780 0.087191 -0.094324 0.133693
8.83466 0.70032 3.93406 -0.063673 0.675983 -0.446987
3.90036 4.05066 8.01089 -0.333494 0.461796 -0.132154
4.38164 5.92013 6.68530 -0.350829 -0.220523 0.556390
2.41939 7.04504 7.03167 -0.058354 0.071825 -0.162212
2.03599 4.13410 1.07262 -0.220834 0.042055 -0.453235
2.10319 6.11016 2.03020 -0.028541 -0.078794 -0.301748
3.94937 5.13684 1.36996 -0.175652 0.125051 -0.070994
2.94922 3.90437 3.48497 -0.502981 0.144490 0.142554
2.33033 5.69423 4.56510 -0.115833 0.552506 0.415500
4.74770 4.07386 5.10469 -0.260720 -0.140361 0.309313
5.11423 1.50626 5.23698 -0.539469 0.364685 0.171868
3.28773 0.40686 5.73495 0.126409 0.242940 0.044496
4.45517 1.29930 7.35180 0.131635 0.030937 -0.304682
0.93553 1.71703 6.90171 0.015081 0.325245 -0.011247
0.93801 3.70494 7.79392 -0.084463 -0.482176 -0.048941
1.43414 2.40951 4.41597 -0.019531 1.144773 0.546788
0.12536 4.09792 4.13090 0.388993 0.164255 0.151624
6.19152 3.11674 0.28813 0.616384 -0.264939 -0.453786
8.22074 3.73068 0.81434 0.319046 -0.003285 -0.360702
8.04121 1.49418 8.29506 0.137425 -0.042583 -0.297510
6.83804 2.46202 6.77105 0.281143 -0.099933 -0.119254
6.91550 7.33979 7.77496 -0.064886 0.032344 -0.354295
-0.16514 6.49141 8.19835 -0.498408 -0.265032 -0.107725
6.24824 5.70893 0.36867 0.552196 -0.535851 -0.143464
5.97044 4.71360 7.43152 0.141021 -0.004760 0.287720
7.38501 5.71229 3.73097 -0.100904 -0.063662 -0.369322
5.66419 6.22482 4.95347 0.498915 0.008630 -0.164728
7.62770 4.52959 5.87783 0.068725 0.214854 0.198517
0.12886 6.04221 5.79977 0.890819 0.098478 -0.258189
-0.18684 8.39423 5.79263 0.529495 -0.030654 -0.128106
0.09826 7.45570 3.75761 0.514779 -0.123218 -0.216875
6.40332 8.57822 5.51010 -0.222875 -0.155913 -0.527816
6.43878 8.17824 3.28081 -0.182823 -0.133027 0.192689
8.30036 0.90389 1.57922 0.260775 -0.528199 -0.153572
6.89246 1.70418 3.06242 -0.439074 0.285216 -0.059760
1.12047 0.48387 3.67789 0.205910 0.127214 -0.365144
8.50648 1.54670 4.98648 -0.209240 -0.289295 -0.098477
2.51361 6.07171 8.95012 -0.127820 0.099089 -0.302336
3.22999 2.58800 5.95013 0.360413 0.552237 0.597569
1.37598 5.42335 7.29340 -0.070055 -0.061682 0.436980
8.72324 2.49456 2.76079 -0.123716 -0.377594 -0.178823
-----------------------------------------------------------------------------------
total drift: 0.002693 -0.005231 0.004665
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -314.9954009745 eV
energy without entropy= -315.0196275111 energy(sigma->0) = -315.00347649
d Force = 0.6974583E-02[-0.680E-03, 0.146E-01] d Energy = 0.6877712E-02 0.969E-04
d Force = 0.2560723E+02[ 0.256E+02, 0.257E+02] d Ewald = 0.2560743E+02-0.200E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4682268E+00 (-0.3860272E+02)
number of electron 338.0000003 magnetization
augmentation part 48.3841396 magnetization
free energy = -0.314527173582E+03 energy without entropy= -0.314552131251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.8362746E+00 (-0.9640932E+00)
number of electron 338.0000003 magnetization
augmentation part 48.4424069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8332
0.8332
free energy = -0.315363448144E+03 energy without entropy= -0.315388714495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.1365941E-01 (-0.1617037E-01)
number of electron 338.0000002 magnetization
augmentation part 48.3943683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
0.9981 1.6505
free energy = -0.315349788731E+03 energy without entropy= -0.315373662488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.5114591E-02 (-0.8575665E-02)
number of electron 338.0000003 magnetization
augmentation part 48.3765451 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2651
2.2475 0.8709 0.6770
free energy = -0.315354903322E+03 energy without entropy= -0.315379445350E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2841552E-02 (-0.2654253E-02)
number of electron 338.0000002 magnetization
augmentation part 48.3748933 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.3510 0.7977 0.7977 0.7350
free energy = -0.315357744874E+03 energy without entropy= -0.315381454053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1052626E-02 (-0.5022452E-03)
number of electron 338.0000002 magnetization
augmentation part 48.3760294 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1965
2.4808 1.0426 1.0426 0.7881 0.6284
free energy = -0.315356692247E+03 energy without entropy= -0.315380390900E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 7) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.1032274E-03 (-0.2403635E-03)
number of electron 338.0000002 magnetization
augmentation part 48.3776671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.4780 1.0433 1.0433 1.0171 1.0171 0.6135
free energy = -0.315356589020E+03 energy without entropy= -0.315380277233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 8) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2986871E-04 (-0.1702451E-04)
number of electron 338.0000002 magnetization
augmentation part 48.3790512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2149
2.5037 1.0409 1.0409 1.2488 1.3018 0.7480 0.6198
free energy = -0.315356559151E+03 energy without entropy= -0.315380247688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 9) ---------------------------------------
eigenvalue-minimisations : 3387
total energy-change (2. order) : 0.7482129E-05 (-0.4765296E-05)
number of electron 338.0000002 magnetization
augmentation part 48.3790512 magnetization
free energy = -0.315356551669E+03 energy without entropy= -0.315380240951E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3751 2 -57.4167 3 -60.4782 4 -58.7097 5 -58.4401
6 -60.7792 7 -58.9537 8 -58.7630 9 -58.9892 10 -58.9579
11 -59.1827 12 -58.9073 13 -58.8988 14 -59.2150 15 -58.6547
16 -58.7447 17 -57.8732 18 -58.5621 19 -81.4181 20 -81.4532
21 -80.7898 22 -81.4905 23 -81.1401 24 -81.0902 25 -81.5538
26 -81.6819 27 -81.5008 28 -81.5916 29 -81.4246 30 -81.3950
31 -81.8782 32 -82.4142 33 -81.7881 34 -82.1378 35 -81.5427
36 -82.0439 37 -81.5362 38 -81.7666 39 -81.8650 40 -82.1983
41 -81.6568 42 -81.8873 43 -81.6749 44 -81.6848 45 -82.1762
46 -82.2165 47 -81.6886 48 -81.6085 49 -81.7836 50 -81.7261
51 -81.0412 52 -81.0467 53 -81.4741 54 -81.7680 55 -77.1908
56 -77.5357 57 -38.1664 58 -38.0705
E-fermi : -2.1067 XC(G=0): -7.9282 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4395 2.00000
2 -28.1749 2.00000
3 -28.0853 2.00000
4 -28.0590 2.00000
5 -27.9262 2.00000
6 -27.8686 2.00000
7 -27.8018 2.00000
8 -27.6570 2.00000
9 -27.5636 2.00000
10 -27.4095 2.00000
11 -27.3034 2.00000
12 -27.2368 2.00000
13 -27.1006 2.00000
14 -27.0118 2.00000
15 -26.8305 2.00000
16 -26.4728 2.00000
17 -26.3733 2.00000
18 -26.2998 2.00000
19 -26.2198 2.00000
20 -26.1819 2.00000
21 -26.0885 2.00000
22 -26.0578 2.00000
23 -25.9628 2.00000
24 -25.9170 2.00000
25 -25.8660 2.00000
26 -25.7915 2.00000
27 -25.7218 2.00000
28 -25.6884 2.00000
29 -25.6556 2.00000
30 -25.5873 2.00000
31 -25.5634 2.00000
32 -25.5484 2.00000
33 -25.5448 2.00000
34 -25.5152 2.00000
35 -25.2538 2.00000
36 -25.0204 2.00000
37 -22.6321 2.00000
38 -22.1646 2.00000
39 -15.9726 2.00000
40 -15.8969 2.00000
41 -15.4992 2.00000
42 -15.0202 2.00000
43 -14.5798 2.00000
44 -14.5316 2.00000
45 -13.8074 2.00000
46 -13.6562 2.00000
47 -13.4015 2.00000
48 -13.0471 2.00000
49 -12.8547 2.00000
50 -12.2934 2.00000
51 -12.0741 2.00000
52 -11.8026 2.00000
53 -11.5487 2.00000
54 -11.3581 2.00000
55 -11.0849 2.00000
56 -11.0170 2.00000
57 -10.7623 2.00000
58 -10.5663 2.00000
59 -10.5017 2.00000
60 -10.3729 2.00000
61 -10.3345 2.00000
62 -10.2540 2.00000
63 -10.1427 2.00000
64 -10.0920 2.00000
65 -10.0061 2.00000
66 -9.9790 2.00000
67 -9.8907 2.00000
68 -9.7889 2.00000
69 -9.7276 2.00000
70 -9.6390 2.00000
71 -9.6222 2.00000
72 -9.5933 2.00000
73 -9.5018 2.00000
74 -9.4319 2.00000
75 -9.4217 2.00000
76 -9.3653 2.00000
77 -9.2420 2.00000
78 -9.2180 2.00000
79 -9.1855 2.00000
80 -9.1487 2.00000
81 -9.1095 2.00000
82 -9.0706 2.00000
83 -9.0033 2.00000
84 -8.8929 2.00000
85 -8.8470 2.00000
86 -8.6931 2.00000
87 -8.6276 2.00000
88 -8.5343 2.00000
89 -8.4625 2.00000
90 -8.1613 2.00000
91 -8.1060 2.00000
92 -8.0883 2.00000
93 -7.8117 2.00000
94 -7.4837 2.00000
95 -7.2435 2.00000
96 -7.0277 2.00000
97 -6.8698 2.00000
98 -6.7534 2.00000
99 -6.7174 2.00000
100 -6.6329 2.00000
101 -6.5504 2.00000
102 -6.4909 2.00000
103 -6.4502 2.00000
104 -6.4189 2.00000
105 -6.3288 2.00000
106 -6.2357 2.00000
107 -6.1992 2.00000
108 -6.1082 2.00000
109 -6.0982 2.00000
110 -5.9752 2.00000
111 -5.9189 2.00000
112 -5.9080 2.00000
113 -5.8617 2.00000
114 -5.8515 2.00000
115 -5.8175 2.00000
116 -5.7764 2.00000
117 -5.7559 2.00000
118 -5.6719 2.00000
119 -5.6429 2.00000
120 -5.6092 2.00000
121 -5.5958 2.00000
122 -5.5542 2.00000
123 -5.4834 2.00000
124 -5.4540 2.00000
125 -5.4271 2.00000
126 -5.3624 2.00000
127 -5.2935 2.00000
128 -5.2679 2.00000
129 -5.2271 2.00000
130 -5.1800 2.00000
131 -5.1498 2.00000
132 -5.1233 2.00000
133 -5.0908 2.00000
134 -5.0637 2.00000
135 -5.0293 2.00000
136 -4.9792 2.00000
137 -4.9376 2.00000
138 -4.9316 2.00000
139 -4.8824 2.00000
140 -4.8324 2.00000
141 -4.8113 2.00000
142 -4.7890 2.00000
143 -4.7494 2.00000
144 -4.7275 2.00000
145 -4.6384 2.00000
146 -4.5970 2.00000
147 -4.5907 2.00000
148 -4.5490 2.00000
149 -4.5067 2.00000
150 -4.4816 2.00000
151 -4.3818 2.00000
152 -4.3344 2.00000
153 -4.2534 2.00000
154 -4.2365 2.00000
155 -4.1832 2.00000
156 -4.0893 2.00000
157 -4.0484 2.00000
158 -4.0156 2.00000
159 -4.0066 2.00000
160 -3.9249 2.00000
161 -3.8200 2.00000
162 -3.6422 2.00000
163 -3.6117 2.00000
164 -3.2493 2.00000
165 -3.0897 2.00000
166 -2.9536 2.00000
167 -2.7170 2.00014
168 -2.2889 2.02646
169 -2.2630 1.97018
170 1.4804 -0.00000
171 3.6409 0.00000
172 4.0532 0.00000
173 4.2316 0.00000
174 4.3173 0.00000
175 4.5255 0.00000
176 4.5943 0.00000
177 4.9141 0.00000
178 5.1388 0.00000
179 5.3128 0.00000
180 5.4527 0.00000
181 5.6110 0.00000
182 5.6210 0.00000
183 5.9013 0.00000
184 6.1297 0.00000
185 6.2696 0.00000
186 6.4370 0.00000
187 6.6125 0.00000
188 6.7774 0.00000
189 6.8648 0.00000
190 7.0342 0.00000
191 7.1797 0.00000
192 7.2224 0.00000
193 7.3780 0.00000
194 7.4180 0.00000
195 7.6156 0.00000
196 7.6468 0.00000
197 7.7562 0.00000
198 7.8835 0.00000
199 7.9185 0.00000
200 7.9547 0.00000
201 8.1028 0.00000
202 8.1713 0.00000
203 8.2011 0.00000
204 8.2659 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.4298 2.00000
2 -28.1864 2.00000
3 -28.0986 2.00000
4 -28.0590 2.00000
5 -27.9055 2.00000
6 -27.8876 2.00000
7 -27.8036 2.00000
8 -27.6540 2.00000
9 -27.5292 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.206 13.572 0.001 0.004 0.010 -0.003 -0.011 -0.030
13.572 18.048 0.001 0.005 0.013 -0.004 -0.015 -0.040
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0.004 0.005 0.010 -4.366 -0.002 -0.018 8.556 0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -276.99512 -2561.16641 -5317.95016 26.68990 -328.20972 -79.77895
Hartree 8113.14707 5966.16363 3480.69406 106.61216 -396.02106 -77.55652
E(xc) -1775.59785 -1775.22708 -1775.70034 -0.41790 0.62096 -0.09335
Local -13035.38750 -8610.00910 -3370.99023 -157.76592 777.54652 166.25679
n-local -1552.78872 -1551.94407 -1548.49671 -2.14758 1.63539 -0.19363
augment 646.54028 649.68694 647.12179 3.24382 -7.57071 -0.40492
Kinetic 7263.94219 7256.08964 7244.81190 31.45636 -48.55273 -1.96536
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2581346 -20.5249495 -34.6281986 7.6708336 -0.5513442 6.2640559
in kB -24.4190008 -44.5188104 -75.1088916 16.6381110 -1.1958708 13.5867966
external PRESSURE = -48.0155676 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.977E+02 -.167E+02 -.294E+02 -.108E+03 0.157E+02 0.256E+02 0.940E+01 0.892E+00 0.407E+01 0.464E-02 -.517E-02 -.517E-05
0.446E+02 -.376E+02 -.733E+02 -.495E+02 0.280E+02 0.689E+02 0.464E+01 0.930E+01 0.420E+01 0.257E-02 -.471E-02 0.357E-02
-.169E+02 -.826E+02 -.312E+02 0.171E+02 0.831E+02 0.297E+02 -.116E+00 -.898E-01 0.159E+01 0.277E-02 -.574E-02 0.151E-02
-.551E+01 -.839E+01 0.388E+02 0.392E+01 0.347E+01 -.309E+02 0.142E+01 0.531E+01 -.758E+01 0.158E-02 -.813E-02 -.113E-05
0.315E+02 -.689E+01 0.676E+01 -.368E+02 0.133E+02 -.439E+01 0.556E+01 -.628E+01 -.212E+01 -.990E-04 -.692E-02 -.689E-03
0.200E+02 0.103E+03 -.231E+02 -.201E+02 -.102E+03 0.233E+02 -.904E-01 -.866E+00 -.108E+00 0.887E-04 0.329E-02 0.936E-03
0.268E+02 0.151E+02 0.152E+02 -.363E+02 -.115E+02 -.252E+02 0.971E+01 -.379E+01 0.951E+01 0.341E-02 0.678E-03 0.101E-02
-.196E+02 -.347E+02 -.578E+02 0.234E+02 0.391E+02 0.700E+02 -.352E+01 -.511E+01 -.119E+02 0.590E-02 -.655E-02 0.283E-02
-.205E+02 0.235E+02 -.768E+02 0.218E+02 -.211E+02 0.672E+02 -.112E+01 -.241E+01 0.920E+01 0.936E-03 0.125E-02 0.758E-03
-.510E+02 0.237E+02 -.905E+02 0.567E+02 -.153E+02 0.920E+02 -.571E+01 -.864E+01 -.104E+01 0.219E-02 0.264E-02 0.108E-02
-.273E+01 -.652E+02 -.108E+03 -.213E+00 0.569E+02 0.103E+03 0.263E+01 0.855E+01 0.367E+01 -.576E-02 -.444E-02 0.148E-02
-.811E+02 -.597E+02 -.168E+03 0.913E+02 0.582E+02 0.169E+03 -.101E+02 0.161E+01 0.544E-02 -.170E-02 -.269E-02 0.102E-02
0.262E+02 -.642E+02 0.674E+02 -.210E+02 0.704E+02 -.627E+02 -.551E+01 -.640E+01 -.451E+01 -.567E-02 -.237E-02 0.324E-02
0.621E+02 -.125E+03 -.342E+02 -.698E+02 0.133E+03 0.368E+02 0.758E+01 -.809E+01 -.278E+01 -.524E-02 -.458E-02 0.427E-02
0.642E+01 -.406E+02 0.125E+03 -.131E+02 0.464E+02 -.129E+03 0.694E+01 -.610E+01 0.373E+01 -.335E-02 0.369E-02 0.505E-03
0.634E+02 -.171E+02 0.116E+03 -.560E+02 0.121E+02 -.115E+03 -.700E+01 0.495E+01 -.872E+00 -.583E-02 0.212E-02 0.228E-02
-.484E+02 -.345E+02 0.123E+03 0.561E+02 0.394E+02 -.119E+03 -.795E+01 -.491E+01 -.452E+01 0.231E-02 0.523E-02 0.855E-03
0.433E+01 0.509E+02 0.187E+03 -.116E+02 -.553E+02 -.193E+03 0.726E+01 0.374E+01 0.663E+01 0.172E-02 0.502E-02 0.515E-03
0.202E+02 0.279E+03 -.389E+03 -.489E+01 -.313E+03 0.428E+03 -.156E+02 0.334E+02 -.385E+02 0.486E-02 -.609E-02 0.471E-02
-.319E+02 -.435E+03 -.287E+02 0.664E+02 0.478E+03 0.143E+02 -.342E+02 -.431E+02 0.149E+02 0.613E-02 -.112E-02 0.106E-02
-.393E+02 -.487E+03 -.606E+02 0.413E+02 0.538E+03 0.393E+02 -.219E+01 -.504E+02 0.210E+02 0.831E-02 0.296E-02 0.141E-02
0.785E+02 0.370E+03 -.859E+02 -.103E+03 -.419E+03 0.872E+02 0.243E+02 0.496E+02 -.171E+01 0.440E-02 -.630E-02 -.150E-02
0.670E+02 -.417E+03 -.109E+03 -.890E+02 0.449E+03 0.148E+03 0.219E+02 -.314E+02 -.399E+02 0.561E-02 -.145E-01 -.474E-02
-.327E+03 -.569E+02 -.183E+03 0.380E+03 0.486E+02 0.197E+03 -.530E+02 0.830E+01 -.142E+02 -.315E-03 -.114E-01 0.881E-03
-.219E+03 0.176E+03 0.456E+03 0.239E+03 -.193E+03 -.505E+03 -.206E+02 0.170E+02 0.489E+02 0.773E-03 -.903E-02 -.745E-03
-.869E+02 -.431E+03 0.207E+03 0.819E+02 0.486E+03 -.214E+03 0.492E+01 -.559E+02 0.723E+01 0.855E-02 -.136E-01 0.102E-02
-.212E+03 0.595E+02 0.361E+03 0.261E+03 -.550E+02 -.386E+03 -.493E+02 -.471E+01 0.246E+02 -.346E-02 -.995E-02 0.373E-02
-.922E+02 0.122E+03 0.355E+03 0.137E+03 -.120E+03 -.391E+03 -.452E+02 -.136E+01 0.368E+02 -.103E-01 0.745E-02 0.119E-02
0.113E+03 0.373E+03 0.970E+02 -.144E+03 -.418E+03 -.111E+03 0.316E+02 0.456E+02 0.137E+02 0.767E-02 0.138E-01 0.152E-02
0.341E+01 0.279E+03 -.554E+03 0.138E+02 -.287E+03 0.606E+03 -.171E+02 0.867E+01 -.529E+02 -.110E-02 0.499E-02 -.368E-02
-.233E+03 0.409E+03 -.266E+03 0.260E+03 -.460E+03 0.267E+03 -.261E+02 0.515E+02 -.969E+00 0.771E-02 0.105E-01 0.428E-03
-.169E+03 0.946E+01 -.324E+03 0.195E+03 0.192E+02 0.362E+03 -.254E+02 -.285E+02 -.375E+02 0.332E-02 -.970E-02 0.240E-02
-.207E+03 0.262E+03 0.300E+03 0.224E+03 -.311E+03 -.320E+03 -.170E+02 0.497E+02 0.205E+02 0.151E-01 0.299E-02 0.383E-02
0.145E+03 -.634E+02 0.402E+03 -.186E+03 0.853E+02 -.434E+03 0.409E+02 -.217E+02 0.326E+02 0.117E-01 -.132E-01 0.599E-02
0.352E+03 0.306E+03 -.369E+03 -.396E+03 -.329E+03 0.390E+03 0.442E+02 0.226E+02 -.217E+02 -.319E-02 0.348E-02 -.768E-03
-.176E+03 -.209E+02 -.356E+03 0.212E+03 0.242E+02 0.398E+03 -.357E+02 -.324E+01 -.426E+02 0.797E-02 0.181E-02 -.467E-02
-.313E+02 0.453E+03 -.305E+03 0.376E+02 -.501E+03 0.332E+03 -.612E+01 0.480E+02 -.273E+02 0.195E-02 0.106E-01 -.653E-02
0.213E+03 0.229E+03 0.610E+02 -.256E+03 -.239E+03 -.972E+02 0.439E+02 0.103E+02 0.361E+02 -.127E-02 0.116E-04 0.993E-03
0.217E+03 -.454E+03 -.313E+03 -.248E+03 0.501E+03 0.319E+03 0.313E+02 -.466E+02 -.605E+01 -.116E-01 -.682E-02 -.722E-02
-.233E+03 -.293E+03 -.412E+03 0.281E+03 0.308E+03 0.437E+03 -.479E+02 -.144E+02 -.248E+02 -.111E-01 -.116E-01 0.624E-04
0.137E+03 -.318E+03 -.474E+03 -.162E+03 0.343E+03 0.516E+03 0.251E+02 -.254E+02 -.424E+02 -.321E-03 -.105E-01 -.123E-02
0.157E+03 0.283E+02 -.544E+02 -.196E+03 -.441E+02 0.176E+02 0.394E+02 0.158E+02 0.369E+02 -.322E-02 -.627E-02 0.795E-02
0.624E+02 0.133E+03 0.544E+03 -.479E+02 -.164E+03 -.588E+03 -.146E+02 0.309E+02 0.438E+02 -.949E-02 -.100E-01 0.126E-02
0.353E+03 -.119E+03 0.245E+03 -.410E+03 0.109E+03 -.238E+03 0.568E+02 0.101E+02 -.659E+01 -.594E-02 -.224E-02 0.622E-02
0.786E+02 0.219E+03 0.137E+03 -.892E+02 -.272E+03 -.147E+03 0.105E+02 0.527E+02 0.104E+02 -.490E-02 -.562E-02 0.455E-02
-.289E+03 -.141E+03 0.284E+02 0.343E+03 0.149E+03 -.399E+02 -.533E+02 -.885E+01 0.114E+02 -.669E-02 -.122E-01 0.617E-02
-.209E+03 -.642E+02 -.330E+03 0.226E+03 0.665E+02 0.381E+03 -.174E+02 -.238E+01 -.505E+02 -.382E-02 0.961E-02 -.196E-02
-.266E+03 0.936E+02 0.444E+03 0.296E+03 -.131E+03 -.473E+03 -.294E+02 0.373E+02 0.282E+02 -.186E-02 -.132E-02 0.931E-03
0.295E+03 -.151E+03 -.163E+03 -.323E+03 0.179E+03 0.205E+03 0.276E+02 -.280E+02 -.417E+02 -.124E-01 0.822E-02 0.989E-03
0.358E+03 -.651E+02 0.538E+03 -.384E+03 0.746E+02 -.587E+03 0.252E+02 -.959E+01 0.488E+02 -.106E-01 0.211E-02 0.540E-02
-.701E+02 0.248E+03 0.280E+03 0.725E+02 -.271E+03 -.329E+03 -.223E+01 0.224E+02 0.493E+02 0.311E-04 0.128E-01 -.768E-02
0.422E+03 -.592E+02 0.187E+03 -.474E+03 0.692E+02 -.178E+03 0.522E+02 -.990E+01 -.909E+01 -.910E-02 0.111E-01 0.181E-02
-.484E+03 0.159E+03 0.385E+03 0.536E+03 -.168E+03 -.397E+03 -.525E+02 0.932E+01 0.110E+02 0.676E-02 0.184E-01 -.121E-02
0.131E+03 -.481E+02 -.441E+02 -.145E+03 0.779E+02 0.836E+02 0.130E+02 -.297E+02 -.394E+02 0.341E-02 0.598E-02 -.150E-02
-.152E+02 -.376E+03 -.154E+03 0.155E+02 0.417E+03 0.156E+03 -.380E+00 -.407E+02 -.204E+01 0.589E-02 -.644E-02 0.498E-02
0.691E+02 0.160E+03 -.678E+02 -.107E+03 -.167E+03 0.739E+02 0.383E+02 0.733E+01 -.547E+01 0.455E-03 -.487E-03 0.320E-02
0.269E+02 -.286E+01 -.110E+02 -.325E+02 0.700E+00 0.985E+01 0.580E+01 0.236E+01 0.153E+01 -.151E-03 -.216E-02 0.952E-03
-.285E+02 -.411E+02 0.397E+02 0.312E+02 0.461E+02 -.401E+02 -.290E+01 -.524E+01 0.256E+00 0.106E-02 0.103E-02 -.475E-03
-----------------------------------------------------------------------------------------------
0.172E+02 -.533E+02 0.120E+00 -.245E-12 -.103E-11 -.227E-12 -.172E+02 0.534E+02 -.167E+00 0.126E-02 -.702E-01 0.549E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.54059 4.93135 7.00241 -1.044956 -0.104214 0.235059
2.35456 5.80757 7.57572 -0.199811 -0.355532 -0.166933
2.64676 5.35747 1.04445 0.142558 0.346798 0.128448
2.46712 4.35728 4.69549 -0.170847 0.385215 0.298576
3.52204 3.94810 5.72432 0.271588 0.089892 0.244466
4.04657 1.48479 6.07579 -0.198275 0.237032 0.120142
0.33262 2.90351 6.88276 0.156261 -0.243654 -0.497991
1.08889 3.58376 4.95245 0.236688 -0.704419 0.357566
7.36997 3.65726 8.82693 0.086354 0.057050 -0.362853
7.88310 2.64913 7.61576 0.001181 -0.232667 0.497854
7.64580 6.21106 7.61222 -0.315416 0.208276 -0.367826
6.88012 5.07003 8.37225 0.062181 0.165085 0.209402
6.96663 6.45022 4.79995 -0.338658 -0.149765 0.173224
7.83521 5.86352 6.04535 -0.121491 -0.019941 -0.198348
8.44850 8.39125 4.45447 0.288949 -0.298946 -0.371160
7.01712 7.94517 4.48384 0.407611 -0.021505 -0.152069
8.20713 1.50887 2.75496 -0.234267 0.061856 -0.880729
8.82380 0.71675 3.89705 -0.028366 -0.633989 -0.159264
3.92595 4.08342 8.01379 -0.355436 0.247212 0.221410
4.37292 5.93586 6.67799 0.344531 0.055642 0.469979
2.41325 7.05267 7.02858 -0.141399 0.242840 -0.272893
2.02852 4.15076 1.05142 -0.090899 0.128155 -0.398873
2.09496 6.11635 2.02848 -0.101422 -0.027276 -0.141231
3.94411 5.15022 1.38944 -0.109265 0.058137 -0.102983
2.94357 3.92276 3.50041 -0.206555 -0.069951 -0.298734
2.34336 5.70648 4.59407 -0.057750 -0.120738 0.452388
4.75260 4.06481 5.13527 -0.253577 -0.235309 0.208206
5.08723 1.54153 5.22638 -0.399453 0.307554 0.094083
3.28870 0.41663 5.74204 -0.037666 0.231349 -0.025033
4.47640 1.28260 7.34596 0.139843 0.072339 -0.209905
0.93837 1.71200 6.91330 0.088124 -0.009173 -0.100581
0.94646 3.68176 7.78967 0.292077 0.115868 0.507644
1.46709 2.40090 4.43775 -0.087742 0.542530 0.347902
0.13959 4.07668 4.14770 0.112343 0.144703 -0.100851
6.22574 3.07909 0.31111 0.694446 0.007153 -0.479803
8.25416 3.73203 0.80542 0.434432 0.062088 -0.098092
8.05940 1.47832 8.29207 0.128817 0.047700 -0.284674
6.86181 2.43952 6.77269 0.180692 0.030843 -0.187036
6.86790 7.32122 7.72994 0.040404 -0.040172 -0.100081
-0.20070 6.49351 8.19156 -0.156696 -0.070085 0.067250
6.29100 5.70169 0.39694 0.292300 -0.461041 -0.039243
5.96119 4.69827 7.46232 0.114688 0.029832 0.161937
7.35679 5.69754 3.73316 -0.132181 0.224824 -0.093461
5.64722 6.24036 4.96311 0.328129 -0.058419 -0.246084
7.61098 4.53529 5.87091 -0.152685 -0.274761 0.209246
0.11923 6.03473 5.80110 0.026662 0.087247 -0.054784
-0.17595 8.41181 5.77117 0.303023 -0.103848 -0.285858
0.09720 7.43882 3.74821 0.069817 0.283027 0.017358
6.37676 8.59126 5.48153 -0.331008 0.052480 -0.102858
6.42229 8.16980 3.27326 -0.104501 -0.154248 0.284544
8.28605 0.89583 1.53349 0.186294 -0.324543 0.652517
6.88476 1.74006 3.02614 -0.021589 0.140877 -0.063579
1.11296 0.49594 3.62403 -0.109052 0.122979 -0.306262
8.51092 1.54497 4.94901 -0.196589 0.058353 0.146620
2.53211 6.10948 8.95158 0.006097 -0.176796 0.147474
3.22672 2.60430 6.01017 0.294843 0.136650 0.628092
1.38412 5.40231 7.32648 0.170166 0.192754 0.400659
8.75119 2.47280 2.71561 -0.203547 -0.283348 -0.131973
-----------------------------------------------------------------------------------
total drift: 0.003216 0.003635 0.008004
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -315.3565516690 eV
energy without entropy= -315.3802409509 energy(sigma->0) = -315.36444810
d Force = 0.3623310E+00[ 0.157E+00, 0.567E+00] d Energy = 0.3611507E+00 0.118E-02
d Force = 0.6777923E+02[ 0.671E+02, 0.685E+02] d Ewald = 0.6779625E+02-0.170E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.361151 1 .order -0.362331 -0.567222 -0.157440
(g-gl).g = 0.956E+00 g.g = 0.104E+01 gl.gl = 0.120E+01
g(Force) = 0.104E+01 g(Stress)= 0.000E+00 ortho =-0.753E-02
gamma = 0.79613
trial = 0.55097
opt step = 0.76788 (harmonic = 0.76265) maximal distance =0.08368219
next E = -315.387471 (d E = -0.39207)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8680585E-01 (-0.5986322E+01)
number of electron 338.0000000 magnetization
augmentation part 48.3837181 magnetization
free energy = -0.315269753304E+03 energy without entropy= -0.315293788564E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1155729E+00 (-0.1351872E+00)
number of electron 338.0000000 magnetization
augmentation part 48.3957240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
0.8713
free energy = -0.315385326209E+03 energy without entropy= -0.315409335405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.8992469E-03 (-0.2980691E-02)
number of electron 338.0000000 magnetization
augmentation part 48.3872702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
1.0060 1.4045
free energy = -0.315384426962E+03 energy without entropy= -0.315408270265E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.7474830E-03 (-0.1403486E-02)
number of electron 338.0000000 magnetization
augmentation part 48.3860694 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2703
2.3164 0.9264 0.5679
free energy = -0.315385174445E+03 energy without entropy= -0.315408976728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.6578127E-03 (-0.6038871E-03)
number of electron 338.0000000 magnetization
augmentation part 48.3845544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1058
2.3540 0.7232 0.7232 0.6226
free energy = -0.315385832257E+03 energy without entropy= -0.315409480309E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.1266541E-03 (-0.7240254E-04)
number of electron 338.0000000 magnetization
augmentation part 48.3848394 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1988
2.4793 1.0839 1.0839 0.7839 0.5628
free energy = -0.315385705603E+03 energy without entropy= -0.315409345950E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3788919E-04 (-0.5869156E-04)
number of electron 338.0000000 magnetization
augmentation part 48.3849471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.4770 0.5640 0.9559 0.9559 0.9613 0.9613
free energy = -0.315385667714E+03 energy without entropy= -0.315409306738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 3243
total energy-change (2. order) : 0.3666129E-05 (-0.5376312E-05)
number of electron 338.0000000 magnetization
augmentation part 48.3849471 magnetization
free energy = -0.315385664048E+03 energy without entropy= -0.315409306942E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3563 2 -57.3848 3 -60.4914 4 -58.6778 5 -58.4158
6 -60.8033 7 -58.9325 8 -58.7370 9 -58.9913 10 -58.9314
11 -59.1893 12 -58.9220 13 -58.9025 14 -59.1934 15 -58.6421
16 -58.7675 17 -57.8723 18 -58.5814 19 -81.4243 20 -81.5096
21 -80.8076 22 -81.5089 23 -81.1749 24 -81.1316 25 -81.6298
26 -81.5814 27 -81.4657 28 -81.6122 29 -81.4493 30 -81.4011
31 -81.8462 32 -82.4801 33 -81.8245 34 -82.1305 35 -81.5255
36 -82.0937 37 -81.5061 38 -81.7584 39 -81.8492 40 -82.2543
41 -81.6793 42 -81.9214 43 -81.6449 44 -81.6986 45 -82.2285
46 -82.0790 47 -81.6623 48 -81.5559 49 -81.8577 50 -81.6898
51 -80.9838 52 -81.0454 53 -81.4536 54 -81.8191 55 -77.1571
56 -77.5838 57 -38.1026 58 -38.0854
E-fermi : -2.0616 XC(G=0): -7.9293 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.205 13.571 0.001 0.004 0.010 -0.004 -0.011 -0.031
13.571 18.046 0.001 0.005 0.013 -0.005 -0.015 -0.041
0.001 0.001 -4.369 0.010 -0.006 8.562 -0.019 0.011
0.004 0.005 0.010 -4.364 -0.002 -0.019 8.554 0.004
0.010 0.013 -0.006 -0.002 -4.362 0.011 0.004 8.549
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-0.011 -0.015 -0.019 8.554 0.004 0.037 -18.903 -0.009
-0.031 -0.041 0.011 0.004 8.549 -0.021 -0.009 -18.894
total augmentation occupancy for first ion, spin component: 1
7.348 -3.452 0.158 0.142 0.353 0.033 0.033 0.082
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0.082 -0.057 0.008 -0.006 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -301.36591 -2579.39248 -5301.64582 33.05357 -332.43422 -67.63657
Hartree 8092.81448 5947.76349 3492.09208 111.08126 -398.81376 -72.19630
E(xc) -1775.68321 -1775.28729 -1775.75445 -0.40553 0.61734 -0.07069
Local -12991.14370 -8572.37601 -3398.82291 -168.49080 784.55260 150.18453
n-local -1552.80291 -1552.16315 -1548.83524 -2.28887 1.51296 -0.22729
augment 646.55866 649.60528 647.22401 3.28917 -7.53123 -0.54239
Kinetic 7264.32706 7255.49395 7246.06998 31.60784 -48.11768 -3.09444
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4140148 -20.4746914 -33.7908421 7.8466221 -0.2139986 6.4168305
in kB -24.7571066 -44.4098001 -73.2926573 17.0193978 -0.4641650 13.9181662
external PRESSURE = -47.4865213 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.192E+02 -.525E+02 0.244E+01 0.192E-12 0.462E-12 0.853E-13 -.191E+02 0.525E+02 -.249E+01 -.122E-01 -.210E-01 0.444E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.55065 4.93882 7.00421 -1.508243 -0.180969 0.234888
2.35799 5.81631 7.57835 -0.297502 -0.595224 -0.135968
2.64772 5.36337 1.04760 0.088664 0.426906 -0.046992
2.47423 4.35304 4.69949 -0.459887 0.672151 0.506812
3.51952 3.94308 5.73334 0.442465 0.376579 0.207358
4.04368 1.48883 6.07917 -0.147182 0.210660 0.157368
0.33537 2.90151 6.89061 0.024139 -0.391907 -0.811366
1.09092 3.57324 4.95675 0.377447 -0.409957 0.544556
7.37842 3.65573 8.83333 -0.002777 -0.097999 -0.555226
7.89076 2.64493 7.61682 -0.029155 -0.237083 0.551663
7.63872 6.20631 7.61282 -0.478712 0.213339 -0.551352
6.88061 5.06621 8.37661 0.138428 0.126591 0.270766
6.95898 6.45271 4.80174 -0.335731 -0.321564 0.142354
7.81970 5.85908 6.04744 0.360922 0.134060 -0.286787
8.44045 8.38870 4.44812 0.634304 -0.162021 -0.452700
7.00869 7.94505 4.48656 0.547400 -0.039327 -0.456743
8.20597 1.50739 2.74596 -0.373030 0.158186 -1.278180
8.81952 0.72321 3.88248 0.000631 -1.132702 -0.043929
3.93602 4.09632 8.01494 -0.378148 0.160785 0.364302
4.36948 5.94205 6.67511 0.622309 0.181174 0.427382
2.41083 7.05567 7.02736 -0.174635 0.311920 -0.317944
2.02558 4.15731 1.04308 -0.037866 0.166195 -0.375447
2.09172 6.11878 2.02779 -0.131354 -0.006273 -0.079249
3.94204 5.15549 1.39710 -0.084700 0.031545 -0.116550
2.94134 3.93001 3.50649 -0.082686 -0.158228 -0.498796
2.34849 5.71131 4.60548 -0.036589 -0.360615 0.458201
4.75453 4.06125 5.14731 -0.246024 -0.270654 0.170532
5.07660 1.55542 5.22220 -0.353361 0.283602 0.071879
3.28908 0.42048 5.74483 -0.102582 0.226612 -0.051478
4.48476 1.27603 7.34366 0.140863 0.092506 -0.187253
0.93949 1.71002 6.91786 0.121066 -0.147028 -0.134483
0.94979 3.67264 7.78800 0.462144 0.379019 0.757735
1.48006 2.39751 4.44633 -0.109334 0.294997 0.263029
0.14520 4.06831 4.15432 -0.002318 0.142777 -0.207577
6.23921 3.06426 0.32016 0.725688 0.117732 -0.491735
8.26731 3.73256 0.80191 0.477874 0.087839 0.004952
8.06657 1.47207 8.29089 0.125365 0.083603 -0.282374
6.87117 2.43066 6.77333 0.138390 0.083187 -0.216105
6.84916 7.31390 7.71222 0.090034 -0.073617 0.004811
-0.21469 6.49434 8.18888 -0.010053 0.014037 0.140851
6.30783 5.69884 0.40808 0.194221 -0.430891 -0.004694
5.95755 4.69223 7.47445 0.126907 0.046106 0.115105
7.34567 5.69173 3.73402 -0.142325 0.338686 0.009337
5.64053 6.24648 4.96690 0.264376 -0.086632 -0.282208
7.60440 4.53754 5.86819 -0.239105 -0.484437 0.209190
0.11544 6.03179 5.80162 -0.259765 0.090751 0.014638
-0.17167 8.41872 5.76273 0.214010 -0.134792 -0.349948
0.09679 7.43217 3.74451 -0.099250 0.434077 0.102164
6.36630 8.59639 5.47028 -0.382130 0.141841 0.073130
6.41579 8.16647 3.27029 -0.074082 -0.166005 0.317080
8.28041 0.89266 1.51549 0.161274 -0.253522 0.953086
6.88173 1.75419 3.01186 0.146628 0.078492 -0.063306
1.11001 0.50069 3.60282 -0.223115 0.125617 -0.276546
8.51267 1.54429 4.93425 -0.193537 0.201692 0.252246
2.53940 6.12435 8.95216 0.052907 -0.285979 0.310851
3.22543 2.61072 6.03381 0.283509 -0.052325 0.647034
1.38733 5.39402 7.33951 0.274939 0.301901 0.386297
8.76220 2.46424 2.69782 -0.241728 -0.255418 -0.114660
-----------------------------------------------------------------------------------
total drift: 0.001086 -0.002723 -0.004478
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -315.3856640478 eV
energy without entropy= -315.4093069419 energy(sigma->0) = -315.39354501
d Force = 0.2960357E-01[-0.277E-02, 0.620E-01] d Energy = 0.2911238E-01 0.491E-03
d Force = 0.2629151E+02[ 0.262E+02, 0.264E+02] d Ewald = 0.2629272E+02-0.121E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4760248E+00 (-0.3938201E+02)
number of electron 337.9999985 magnetization
augmentation part 48.4217053 magnetization
free energy = -0.314909642893E+03 energy without entropy= -0.314934357268E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8293181E+00 (-0.9550667E+00)
number of electron 337.9999985 magnetization
augmentation part 48.4523442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8481
0.8481
free energy = -0.315738960988E+03 energy without entropy= -0.315762995384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.6279450E-02 (-0.1479853E-01)
number of electron 337.9999985 magnetization
augmentation part 48.4102981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
1.0222 1.8329
free energy = -0.315732681538E+03 energy without entropy= -0.315756594500E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8558261E-02 (-0.9807949E-02)
number of electron 337.9999985 magnetization
augmentation part 48.3968054 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.2674 0.8580 0.7342
free energy = -0.315741239799E+03 energy without entropy= -0.315765359412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.3408212E-03 (-0.1710534E-02)
number of electron 337.9999985 magnetization
augmentation part 48.3972594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2970
2.4509 0.9296 0.9296 0.8779
free energy = -0.315741580620E+03 energy without entropy= -0.315765472986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1126954E-02 (-0.8561154E-03)
number of electron 337.9999985 magnetization
augmentation part 48.3971454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2207
2.4756 1.0090 1.0090 0.8049 0.8049
free energy = -0.315740453666E+03 energy without entropy= -0.315764469997E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 7) ---------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) : 0.3620953E-05 (-0.1908157E-03)
number of electron 337.9999985 magnetization
augmentation part 48.3986903 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2067
2.4699 0.9843 0.9843 1.1169 1.1169 0.5680
free energy = -0.315740450046E+03 energy without entropy= -0.315764314843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 8) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4075085E-04 (-0.1734345E-04)
number of electron 337.9999985 magnetization
augmentation part 48.4001655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.5283 1.3406 1.3406 0.9981 0.9981 0.8795 0.5605
free energy = -0.315740409295E+03 energy without entropy= -0.315764303610E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 9) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.4595164E-05 (-0.5296626E-05)
number of electron 337.9999985 magnetization
augmentation part 48.4001655 magnetization
free energy = -0.315740404700E+03 energy without entropy= -0.315764295507E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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26 -81.6983 27 -81.5745 28 -81.5943 29 -81.4590 30 -81.3910
31 -81.8960 32 -82.2538 33 -82.1200 34 -81.9299 35 -81.6401
36 -81.9905 37 -81.6550 38 -81.6431 39 -81.9132 40 -82.1858
41 -81.8282 42 -81.8819 43 -81.5704 44 -81.8538 45 -82.1908
46 -81.9580 47 -81.5823 48 -81.6924 49 -81.7810 50 -81.7063
51 -81.1975 52 -81.0092 53 -81.5092 54 -81.6833 55 -77.0440
56 -77.6684 57 -38.2288 58 -38.1009
E-fermi : -2.1030 XC(G=0): -7.9303 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -351.33621 -2623.54814 -5249.46903 25.16033 -324.20921 -66.28902
Hartree 8052.79807 5901.47518 3536.53900 118.46826 -395.89552 -64.19243
E(xc) -1775.94391 -1775.50563 -1775.97862 -0.46661 0.63903 -0.10904
Local -12900.73838 -8479.77646 -3497.08379 -170.82164 775.42067 139.48705
n-local -1553.27597 -1552.57552 -1549.08236 -1.76523 1.46258 0.25260
augment 646.57972 649.55156 647.49848 3.41926 -7.64245 -0.74748
Kinetic 7266.09664 7254.14136 7248.62092 32.83827 -48.93581 -3.31250
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.9385355 -20.3561603 -33.0738865 6.8326313 0.8392882 5.0891823
in kB -21.5567779 -44.1527050 -71.7375738 14.8200422 1.8204241 11.0384847
external PRESSURE = -45.8156856 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.729E+02 0.223E+03 0.142E+03 -.828E+02 -.278E+03 -.152E+03 0.976E+01 0.538E+02 0.107E+02 -.619E-02 0.209E-02 -.117E-02
-.283E+03 -.140E+03 0.294E+02 0.334E+03 0.148E+03 -.400E+02 -.513E+02 -.828E+01 0.107E+02 -.631E-02 0.637E-02 -.527E-02
-.208E+03 -.574E+02 -.320E+03 0.226E+03 0.606E+02 0.369E+03 -.185E+02 -.334E+01 -.494E+02 -.172E-02 0.472E-02 -.131E-01
-.265E+03 0.990E+02 0.436E+03 0.295E+03 -.137E+03 -.464E+03 -.305E+02 0.384E+02 0.278E+02 0.146E-02 0.110E-01 -.119E-01
0.286E+03 -.157E+03 -.148E+03 -.315E+03 0.186E+03 0.188E+03 0.292E+02 -.288E+02 -.398E+02 -.383E-02 0.102E-02 -.103E-01
0.354E+03 -.716E+02 0.538E+03 -.379E+03 0.805E+02 -.586E+03 0.257E+02 -.905E+01 0.482E+02 -.425E-02 0.189E-02 -.122E-01
-.644E+02 0.260E+03 0.268E+03 0.671E+02 -.285E+03 -.318E+03 -.272E+01 0.243E+02 0.503E+02 -.229E-02 -.158E-01 -.584E-02
0.417E+03 -.563E+02 0.167E+03 -.469E+03 0.681E+02 -.157E+03 0.512E+02 -.118E+02 -.991E+01 -.573E-02 -.897E-02 -.137E-01
-.481E+03 0.153E+03 0.386E+03 0.533E+03 -.161E+03 -.398E+03 -.523E+02 0.832E+01 0.122E+02 0.138E-02 -.432E-02 -.163E-01
0.130E+03 -.475E+02 -.347E+02 -.143E+03 0.769E+02 0.734E+02 0.125E+02 -.294E+02 -.388E+02 0.316E-02 -.119E-01 -.137E-01
-.183E+02 -.386E+03 -.150E+03 0.198E+02 0.427E+03 0.152E+03 -.139E+01 -.411E+02 -.145E+01 0.485E-02 0.703E-02 0.101E-01
0.780E+02 0.159E+03 -.965E+02 -.116E+03 -.165E+03 0.108E+03 0.377E+02 0.628E+01 -.113E+02 0.482E-03 -.373E-02 0.124E-02
0.296E+02 -.286E+01 -.125E+02 -.358E+02 0.422E+00 0.115E+02 0.592E+01 0.270E+01 0.126E+01 0.279E-03 0.982E-04 0.302E-03
-.334E+02 -.407E+02 0.366E+02 0.364E+02 0.459E+02 -.370E+02 -.323E+01 -.517E+01 0.250E+00 0.132E-03 -.225E-02 -.117E-02
-----------------------------------------------------------------------------------------------
0.222E+02 -.608E+02 0.872E+00 -.142E-12 -.966E-12 -.122E-11 -.222E+02 0.608E+02 -.806E+00 0.110E-02 -.191E-01 -.671E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.53505 4.95157 7.01452 -0.511409 0.207270 0.204757
2.35828 5.82132 7.58097 0.057332 0.187523 0.227191
2.65225 5.38823 1.05374 -0.199605 0.023306 -0.447215
2.47892 4.36055 4.72198 -0.306158 0.201747 0.358694
3.52511 3.94113 5.75979 0.058127 0.600621 0.005903
4.03310 1.50376 6.09117 0.097214 0.041652 0.132848
0.34241 2.88669 6.88793 0.358190 0.086091 -0.320503
1.10547 3.53804 4.98091 -0.152749 0.910743 0.508101
7.39808 3.64963 8.83389 0.502787 -0.237570 -0.422073
7.90791 2.62896 7.63360 -0.079883 0.118069 -0.199571
7.60976 6.20074 7.59991 -0.184635 0.011370 -0.433259
6.88534 5.06056 8.39381 0.360620 -0.083203 -0.229194
6.93241 6.45018 4.80961 0.393113 -0.118516 -0.061598
7.79282 5.85220 6.04488 0.744704 -0.002972 -0.275418
8.43809 8.37853 4.42154 0.581254 0.251512 -0.012819
7.00320 7.94377 4.48109 0.168719 0.022915 -0.267432
8.19358 1.50803 2.69181 -0.147057 -0.099688 0.085151
8.80955 0.70896 3.84729 -0.275418 -0.312076 -0.207284
3.94976 4.13063 8.02705 -0.678304 0.070602 0.452305
4.37758 5.96122 6.67947 0.101236 -0.272805 0.569078
2.40064 7.07077 7.01628 -0.279218 -0.238636 -0.085925
2.01774 4.17695 1.01385 0.150121 0.339510 -0.217680
2.08075 6.12431 2.02415 -0.224920 0.182316 0.265719
3.93501 5.16862 1.41200 0.132840 -0.002925 -0.017204
2.93399 3.94283 3.50777 -0.162567 -0.015327 -0.038040
2.35952 5.71323 4.64401 -0.130847 -0.316696 0.358522
4.75267 4.04590 5.17986 0.026533 -0.140179 0.086651
5.04260 1.59522 5.21431 -0.121693 0.214786 -0.096751
3.28731 0.43534 5.75002 -0.317005 0.147611 -0.089240
4.50795 1.26306 7.33344 0.196297 0.038190 0.072169
0.94525 1.70158 6.92502 0.189596 -0.378389 -0.222715
0.96954 3.66114 7.80373 0.191223 0.096982 0.256593
1.50754 2.39723 4.47319 0.080474 -0.745114 -0.025931
0.15823 4.05247 4.16440 0.190471 -0.111147 0.055308
6.28950 3.03267 0.32856 0.396071 0.165647 -0.330066
8.31044 3.73608 0.79384 0.242903 0.098324 -0.142349
8.08656 1.45965 8.28081 0.135920 -0.190301 0.049729
6.89663 2.41211 6.76924 0.097918 0.167756 -0.045414
6.80770 7.29490 7.67092 -0.005232 0.080931 0.204076
-0.24766 6.49664 8.18628 0.028147 0.164105 0.061818
6.35221 5.68100 0.43397 -0.094469 -0.194617 0.324273
5.95232 4.67932 7.50577 0.015911 -0.005404 0.067918
7.31601 5.68694 3.73627 -0.048936 0.318868 0.011628
5.63177 6.25853 4.96845 -0.476653 -0.249710 -0.195503
7.58282 4.53022 5.86724 -0.224602 -0.468115 0.172729
0.09985 6.02726 5.80322 -0.553594 0.070838 0.038073
-0.15610 8.43140 5.73392 0.103008 -0.225514 -0.296049
0.09324 7.42789 3.73851 0.030644 0.114987 -0.163566
6.33195 8.61205 5.44589 0.052096 0.016997 -0.040268
6.39870 8.15440 3.27155 -0.009577 -0.142823 0.093317
8.27142 0.87868 1.49812 0.002445 -0.533328 0.209515
6.87844 1.78924 2.97684 0.170155 0.017216 -0.206189
1.09733 0.51505 3.54611 -0.216936 0.082970 -0.157143
8.51174 1.54792 4.90632 -0.103161 -0.101547 -0.141104
2.55780 6.15168 8.96156 0.070147 -0.232320 -0.132247
3.22977 2.62437 6.10583 0.001687 0.072504 0.568426
1.40195 5.38249 7.37996 -0.221749 0.258156 0.219318
8.78165 2.43760 2.65328 -0.201527 0.036809 -0.140058
-----------------------------------------------------------------------------------
total drift: 0.005885 -0.001934 -0.000824
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -315.7404046995 eV
energy without entropy= -315.7642955070 energy(sigma->0) = -315.74836830
d Force = 0.3556472E+00[ 0.176E+00, 0.536E+00] d Energy = 0.3547407E+00 0.907E-03
d Force = 0.4194389E+02[ 0.418E+02, 0.420E+02] d Ewald = 0.4194902E+02-0.513E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.354741 1 .order -0.355647 -0.535569 -0.175726
(g-gl).g = 0.977E+00 g.g = 0.101E+01 gl.gl = 0.104E+01
g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho =-0.128E-01
gamma = 0.94346
trial = 0.53730
opt step = 0.80576 (harmonic = 0.79968) maximal distance =0.10799764
next E = -315.784194 (d E = -0.39853)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1480764E+00 (-0.9842336E+01)
number of electron 337.9999992 magnetization
augmentation part 48.4126113 magnetization
free energy = -0.315592332936E+03 energy without entropy= -0.315616842124E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1874029E+00 (-0.2190789E+00)
number of electron 337.9999992 magnetization
augmentation part 48.4185074 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8850
0.8850
free energy = -0.315779735793E+03 energy without entropy= -0.315803985205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 3954
total energy-change (2. order) :-0.1077208E-03 (-0.3290076E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4085580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5112
1.0269 1.9956
free energy = -0.315779843514E+03 energy without entropy= -0.315803954354E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.2935507E-02 (-0.2550713E-02)
number of electron 337.9999992 magnetization
augmentation part 48.4056415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.3156 0.9103 0.6585
free energy = -0.315782779021E+03 energy without entropy= -0.315807090512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1824406E-03 (-0.4612274E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4056485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
2.4310 0.8851 0.8424 0.8424
free energy = -0.315782596580E+03 energy without entropy= -0.315806705455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3365465E-03 (-0.1932373E-03)
number of electron 337.9999992 magnetization
augmentation part 48.4057229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
2.4713 0.9708 0.9708 0.7724 0.7724
free energy = -0.315782260034E+03 energy without entropy= -0.315806457699E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.2292873E-04 (-0.5041686E-04)
number of electron 337.9999992 magnetization
augmentation part 48.4060737 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
2.4745 1.1486 1.1486 0.9337 0.9337 0.5796
free energy = -0.315782237105E+03 energy without entropy= -0.315806335019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 3549
total energy-change (2. order) : 0.7853105E-05 (-0.5335698E-05)
number of electron 337.9999992 magnetization
augmentation part 48.4060737 magnetization
free energy = -0.315782229252E+03 energy without entropy= -0.315806348056E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3351 2 -57.3669 3 -60.4146 4 -58.6907 5 -58.5087
6 -60.8041 7 -58.8568 8 -58.8361 9 -58.9951 10 -58.9293
11 -59.1418 12 -58.9443 13 -58.9240 14 -59.1219 15 -58.7036
16 -58.7638 17 -57.8803 18 -58.4904 19 -81.4442 20 -81.2367
21 -80.6707 22 -81.2514 23 -81.2996 24 -81.2061 25 -81.5404
26 -81.7570 27 -81.6260 28 -81.5835 29 -81.4644 30 -81.3823
31 -81.9217 32 -82.1427 33 -82.2743 34 -81.8253 35 -81.6936
36 -81.9405 37 -81.7319 38 -81.5818 39 -81.9450 40 -82.1486
41 -81.9015 42 -81.8601 43 -81.5327 44 -81.9353 45 -82.1735
46 -81.8967 47 -81.5397 48 -81.7637 49 -81.7418 50 -81.7162
51 -81.3112 52 -80.9902 53 -81.5367 54 -81.6132 55 -76.9849
56 -77.7103 57 -38.2921 58 -38.1046
E-fermi : -2.1173 XC(G=0): -7.9303 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4464 2.00000
2 -28.3171 2.00000
3 -28.2617 2.00000
4 -28.0993 2.00000
5 -27.9635 2.00000
6 -27.9297 2.00000
7 -27.7527 2.00000
8 -27.6567 2.00000
9 -27.5690 2.00000
10 -27.4210 2.00000
11 -27.3451 2.00000
12 -27.1962 2.00000
13 -27.1196 2.00000
14 -26.9834 2.00000
15 -26.8915 2.00000
16 -26.5670 2.00000
17 -26.5317 2.00000
18 -26.2361 2.00000
19 -26.1750 2.00000
20 -26.1513 2.00000
21 -26.1261 2.00000
22 -26.0501 2.00000
23 -25.9585 2.00000
24 -25.8966 2.00000
25 -25.8257 2.00000
26 -25.8061 2.00000
27 -25.7840 2.00000
28 -25.6965 2.00000
29 -25.6663 2.00000
30 -25.6113 2.00000
31 -25.5895 2.00000
32 -25.5219 2.00000
33 -25.4812 2.00000
34 -25.3748 2.00000
35 -25.3161 2.00000
36 -25.1495 2.00000
37 -22.9263 2.00000
38 -21.9336 2.00000
39 -15.9775 2.00000
40 -15.9323 2.00000
41 -15.4669 2.00000
42 -14.9641 2.00000
43 -14.5376 2.00000
44 -14.5090 2.00000
45 -13.7862 2.00000
46 -13.6297 2.00000
47 -13.3827 2.00000
48 -13.0288 2.00000
49 -12.8056 2.00000
50 -12.3204 2.00000
51 -12.0873 2.00000
52 -11.8081 2.00000
53 -11.5508 2.00000
54 -11.3796 2.00000
55 -11.0858 2.00000
56 -11.0070 2.00000
57 -10.7523 2.00000
58 -10.5438 2.00000
59 -10.4594 2.00000
60 -10.3907 2.00000
61 -10.3566 2.00000
62 -10.2604 2.00000
63 -10.1359 2.00000
64 -10.0822 2.00000
65 -10.0188 2.00000
66 -9.9468 2.00000
67 -9.9393 2.00000
68 -9.8056 2.00000
69 -9.7571 2.00000
70 -9.6461 2.00000
71 -9.6306 2.00000
72 -9.5991 2.00000
73 -9.5093 2.00000
74 -9.4438 2.00000
75 -9.4311 2.00000
76 -9.3654 2.00000
77 -9.2732 2.00000
78 -9.2358 2.00000
79 -9.2040 2.00000
80 -9.1359 2.00000
81 -9.1071 2.00000
82 -9.0766 2.00000
83 -8.9951 2.00000
84 -8.9177 2.00000
85 -8.8626 2.00000
86 -8.7089 2.00000
87 -8.6135 2.00000
88 -8.5634 2.00000
89 -8.4637 2.00000
90 -8.2496 2.00000
91 -8.1946 2.00000
92 -8.0300 2.00000
93 -7.7505 2.00000
94 -7.3881 2.00000
95 -7.2868 2.00000
96 -7.1003 2.00000
97 -6.8693 2.00000
98 -6.7948 2.00000
99 -6.6913 2.00000
100 -6.6389 2.00000
101 -6.5192 2.00000
102 -6.4704 2.00000
103 -6.4249 2.00000
104 -6.4057 2.00000
105 -6.3433 2.00000
106 -6.1983 2.00000
107 -6.1838 2.00000
108 -6.0861 2.00000
109 -6.0541 2.00000
110 -5.9608 2.00000
111 -5.9299 2.00000
112 -5.8945 2.00000
113 -5.8453 2.00000
114 -5.8266 2.00000
115 -5.7937 2.00000
116 -5.7829 2.00000
117 -5.7196 2.00000
118 -5.7010 2.00000
119 -5.6453 2.00000
120 -5.5996 2.00000
121 -5.5766 2.00000
122 -5.5368 2.00000
123 -5.5283 2.00000
124 -5.4749 2.00000
125 -5.4579 2.00000
126 -5.4180 2.00000
127 -5.3027 2.00000
128 -5.2804 2.00000
129 -5.2431 2.00000
130 -5.1855 2.00000
131 -5.1599 2.00000
132 -5.1455 2.00000
133 -5.1074 2.00000
134 -5.0584 2.00000
135 -5.0261 2.00000
136 -5.0253 2.00000
137 -4.9837 2.00000
138 -4.9400 2.00000
139 -4.9079 2.00000
140 -4.8866 2.00000
141 -4.8491 2.00000
142 -4.8022 2.00000
143 -4.7676 2.00000
144 -4.7311 2.00000
145 -4.6502 2.00000
146 -4.6183 2.00000
147 -4.5538 2.00000
148 -4.5472 2.00000
149 -4.4889 2.00000
150 -4.4768 2.00000
151 -4.3605 2.00000
152 -4.3237 2.00000
153 -4.3155 2.00000
154 -4.2759 2.00000
155 -4.1999 2.00000
156 -4.1382 2.00000
157 -4.0387 2.00000
158 -4.0276 2.00000
159 -4.0047 2.00000
160 -3.9379 2.00000
161 -3.8000 2.00000
162 -3.5882 2.00000
163 -3.5546 2.00000
164 -3.2746 2.00000
165 -3.0823 2.00000
166 -2.9077 2.00000
167 -2.7401 2.00010
168 -2.3017 2.03008
169 -2.2757 1.97600
170 1.6381 -0.00000
171 3.6541 0.00000
172 3.9708 0.00000
173 4.2607 0.00000
174 4.3368 0.00000
175 4.5927 0.00000
176 4.6275 0.00000
177 5.0032 0.00000
178 5.1403 0.00000
179 5.3050 0.00000
180 5.4776 0.00000
181 5.6101 0.00000
182 5.6152 0.00000
183 5.9391 0.00000
184 6.0692 0.00000
185 6.3233 0.00000
186 6.4630 0.00000
187 6.6468 0.00000
188 6.7522 0.00000
189 6.9086 0.00000
190 7.0412 0.00000
191 7.2134 0.00000
192 7.2432 0.00000
193 7.4080 0.00000
194 7.5116 0.00000
195 7.6468 0.00000
196 7.6551 0.00000
197 7.7459 0.00000
198 7.9448 0.00000
199 7.9734 0.00000
200 8.0617 0.00000
201 8.1581 0.00000
202 8.2096 0.00000
203 8.2808 0.00000
204 8.4836 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.4183 2.00000
2 -28.3619 2.00000
3 -28.2508 2.00000
4 -28.0965 2.00000
5 -27.9695 2.00000
6 -27.9297 2.00000
7 -27.7562 2.00000
8 -27.6456 2.00000
9 -27.5617 2.00000
10 -27.4505 2.00000
11 -27.3393 2.00000
12 -27.1936 2.00000
13 -27.0988 2.00000
14 -26.9975 2.00000
15 -26.8920 2.00000
16 -26.5653 2.00000
17 -26.5347 2.00000
18 -26.2276 2.00000
19 -26.1817 2.00000
20 -26.1528 2.00000
21 -26.1266 2.00000
22 -26.0556 2.00000
23 -25.9694 2.00000
24 -25.8884 2.00000
25 -25.8294 2.00000
26 -25.8046 2.00000
27 -25.7833 2.00000
28 -25.7037 2.00000
29 -25.6651 2.00000
30 -25.6129 2.00000
31 -25.5865 2.00000
32 -25.5223 2.00000
33 -25.4814 2.00000
34 -25.3762 2.00000
35 -25.3169 2.00000
36 -25.1502 2.00000
37 -22.9266 2.00000
38 -21.9340 2.00000
39 -15.9668 2.00000
40 -15.9473 2.00000
41 -15.4673 2.00000
42 -14.9647 2.00000
43 -14.5651 2.00000
44 -14.4603 2.00000
45 -13.7841 2.00000
46 -13.6316 2.00000
47 -13.4091 2.00000
48 -13.0235 2.00000
49 -12.8090 2.00000
50 -12.2723 2.00000
51 -12.1286 2.00000
52 -11.8239 2.00000
53 -11.4715 2.00000
54 -11.4513 2.00000
55 -11.0868 2.00000
56 -11.0221 2.00000
57 -10.7858 2.00000
58 -10.5597 2.00000
59 -10.4640 2.00000
60 -10.3948 2.00000
61 -10.2835 2.00000
62 -10.2645 2.00000
63 -10.2259 2.00000
64 -10.0936 2.00000
65 -10.0407 2.00000
66 -9.9474 2.00000
67 -9.8699 2.00000
68 -9.8039 2.00000
69 -9.6681 2.00000
70 -9.6403 2.00000
71 -9.5844 2.00000
72 -9.5596 2.00000
73 -9.5419 2.00000
74 -9.4845 2.00000
75 -9.4432 2.00000
76 -9.3972 2.00000
77 -9.2821 2.00000
78 -9.2055 2.00000
79 -9.1718 2.00000
80 -9.1297 2.00000
81 -9.1103 2.00000
82 -9.0872 2.00000
83 -8.9979 2.00000
84 -8.9109 2.00000
85 -8.7762 2.00000
86 -8.7557 2.00000
87 -8.6063 2.00000
88 -8.5976 2.00000
89 -8.4628 2.00000
90 -8.2538 2.00000
91 -8.2323 2.00000
92 -8.0509 2.00000
93 -7.7375 2.00000
94 -7.4172 2.00000
95 -7.3495 2.00000
96 -7.0445 2.00000
97 -6.9039 2.00000
98 -6.7905 2.00000
99 -6.7388 2.00000
100 -6.6382 2.00000
101 -6.5716 2.00000
102 -6.4741 2.00000
103 -6.4114 2.00000
104 -6.3204 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -376.45512 -2645.82207 -5222.95586 20.86520 -319.77710 -66.15597
Hartree 8032.45713 5878.20013 3559.16339 122.00183 -394.23235 -60.81809
E(xc) -1776.06164 -1775.60238 -1776.07836 -0.49711 0.64973 -0.12722
Local -12855.03824 -8433.11671 -3546.98323 -171.51074 770.36149 135.32980
n-local -1553.44990 -1552.74004 -1549.14693 -1.50085 1.42698 0.50945
augment 646.57717 649.50885 647.62963 3.48646 -7.69539 -0.85926
Kinetic 7266.95274 7253.49362 7249.82074 33.46811 -49.30292 -3.49435
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.1363492 -20.1970885 -32.6691258 6.3129067 1.4304403 4.3843612
in kB -19.8168282 -43.8076767 -70.8596440 13.6927546 3.1026386 9.5097211
external PRESSURE = -44.8280496 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.361E+03 -.114E+03 0.244E+03 -.422E+03 0.105E+03 -.238E+03 0.604E+02 0.945E+01 -.700E+01 -.713E-03 0.772E-02 -.905E-02
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0.416E+03 -.555E+02 0.159E+03 -.467E+03 0.679E+02 -.149E+03 0.508E+02 -.125E+02 -.105E+02 -.515E-02 -.433E-02 -.119E-01
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0.130E+03 -.469E+02 -.303E+02 -.142E+03 0.759E+02 0.681E+02 0.123E+02 -.292E+02 -.382E+02 0.129E-02 -.960E-02 -.132E-01
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0.810E+02 0.158E+03 -.107E+03 -.119E+03 -.164E+03 0.121E+03 0.374E+02 0.570E+01 -.135E+02 0.350E-02 0.171E-03 0.121E-01
0.308E+02 -.297E+01 -.130E+02 -.373E+02 0.360E+00 0.120E+02 0.601E+01 0.284E+01 0.115E+01 -.169E-03 -.958E-05 0.154E-04
-.351E+02 -.406E+02 0.352E+02 0.383E+02 0.459E+02 -.356E+02 -.337E+01 -.514E+01 0.216E+00 0.110E-04 -.182E-02 -.479E-03
-----------------------------------------------------------------------------------------------
0.240E+02 -.651E+02 -.328E-01 -.277E-12 0.966E-12 0.711E-14 -.240E+02 0.651E+02 0.957E-01 0.117E-01 -.962E-02 -.602E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.52726 4.95794 7.01967 -0.018149 0.360233 0.192076
2.35843 5.82382 7.58227 0.222488 0.579488 0.405857
2.65451 5.40065 1.05681 -0.337506 -0.176743 -0.658379
2.48127 4.36431 4.73322 -0.235765 -0.033727 0.285490
3.52790 3.94015 5.77300 -0.144186 0.706672 -0.078903
4.02781 1.51122 6.09716 0.222259 -0.046281 0.126748
0.34593 2.87928 6.88659 0.511894 0.308036 -0.098936
1.11273 3.52044 4.99299 -0.436002 1.618878 0.534957
7.40790 3.64658 8.83417 0.754421 -0.304312 -0.362116
7.91649 2.62098 7.64198 -0.103667 0.312967 -0.584080
7.59529 6.19796 7.59346 -0.042575 -0.085387 -0.364921
6.88771 5.05774 8.40241 0.465106 -0.189180 -0.490838
6.91913 6.44892 4.81355 0.793460 -0.013777 -0.167974
7.77939 5.84876 6.04360 0.931156 -0.075005 -0.270473
8.43691 8.37345 4.40826 0.551479 0.469084 0.212579
7.00045 7.94313 4.47836 -0.020129 0.056066 -0.175949
8.18740 1.50835 2.66476 -0.052416 -0.166436 0.781749
8.80456 0.70184 3.82971 -0.398353 0.080164 -0.272700
3.95662 4.14777 8.03310 -0.841029 0.032809 0.493526
4.38163 5.97080 6.68164 -0.141510 -0.471903 0.631258
2.39556 7.07831 7.01074 -0.327248 -0.499495 0.028620
2.01381 4.18676 0.99924 0.248216 0.427059 -0.134884
2.07527 6.12707 2.02233 -0.276686 0.276629 0.438949
3.93150 5.17518 1.41945 0.239059 -0.021319 0.033071
2.93032 3.94924 3.50841 -0.199284 0.053228 0.184075
2.36504 5.71420 4.66327 -0.177379 -0.289463 0.307743
4.75174 4.03823 5.19612 0.167282 -0.069527 0.044803
5.02561 1.61511 5.21037 -0.027496 0.179667 -0.168263
3.28643 0.44276 5.75261 -0.420991 0.112186 -0.105825
4.51953 1.25658 7.32833 0.221032 0.012915 0.174332
0.94813 1.69736 6.92861 0.230424 -0.500069 -0.263420
0.97941 3.65540 7.81159 0.068003 -0.024453 0.024596
1.52126 2.39709 4.48661 0.205163 -1.319983 -0.203867
0.16474 4.04455 4.16944 0.273486 -0.229669 0.171724
6.31463 3.01688 0.33276 0.230512 0.187260 -0.244711
8.33199 3.73784 0.78980 0.119250 0.103384 -0.215313
8.09654 1.45344 8.27578 0.144100 -0.345229 0.225161
6.90935 2.40285 6.76719 0.071904 0.209644 0.035584
6.78698 7.28541 7.65028 -0.048722 0.156133 0.303762
-0.26413 6.49778 8.18498 0.048258 0.241744 0.022358
6.37438 5.67209 0.44691 -0.232379 -0.073324 0.492203
5.94971 4.67287 7.52142 -0.026841 -0.031649 0.049448
7.30119 5.68454 3.73740 -0.003865 0.308633 0.010604
5.62739 6.26456 4.96922 -0.885625 -0.330314 -0.148073
7.57203 4.52657 5.86677 -0.218341 -0.458151 0.154644
0.09206 6.02500 5.80402 -0.692884 0.063789 0.046112
-0.14833 8.43773 5.71952 0.048675 -0.270714 -0.271059
0.09147 7.42575 3.73552 0.103778 -0.059880 -0.303362
6.31479 8.61988 5.43371 0.265585 -0.046985 -0.087943
6.39016 8.14837 3.27219 0.021825 -0.135124 -0.018751
8.26693 0.87170 1.48944 -0.079106 -0.701624 -0.203247
6.87680 1.80675 2.95935 0.196309 -0.017042 -0.282188
1.09099 0.52222 3.51777 -0.211987 0.058474 -0.090555
8.51128 1.54974 4.89236 -0.062572 -0.246429 -0.325220
2.56699 6.16534 8.96625 0.076170 -0.205476 -0.344034
3.23194 2.63118 6.14181 -0.112361 0.127936 0.529619
1.40925 5.37673 7.40018 -0.468307 0.228248 0.145437
8.79137 2.42429 2.63103 -0.187931 0.167346 -0.151103
-----------------------------------------------------------------------------------
total drift: 0.001308 -0.001640 0.002796
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -315.7822292520 eV
energy without entropy= -315.8063480560 energy(sigma->0) = -315.79026885
d Force = 0.4275245E-01[-0.230E-02, 0.878E-01] d Energy = 0.4182455E-01 0.928E-03
d Force = 0.2087885E+02[ 0.208E+02, 0.209E+02] d Ewald = 0.2087985E+02-0.100E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5809073E+00 (-0.4149919E+02)
number of electron 338.0000005 magnetization
augmentation part 48.4039476 magnetization
free energy = -0.315201329765E+03 energy without entropy= -0.315226617191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9128758E+00 (-0.1044283E+01)
number of electron 338.0000004 magnetization
augmentation part 48.4477919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8437
0.8437
free energy = -0.316114205532E+03 energy without entropy= -0.316139546055E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) : 0.1409676E-01 (-0.1786201E-01)
number of electron 338.0000004 magnetization
augmentation part 48.3949632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
0.9915 1.6788
free energy = -0.316100108774E+03 energy without entropy= -0.316124657230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.6719469E-02 (-0.8765651E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3757337 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2783
2.2769 0.8698 0.6882
free energy = -0.316106828244E+03 energy without entropy= -0.316132172986E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.3484602E-02 (-0.2406499E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3754634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2121
2.3874 0.8397 0.8397 0.7817
free energy = -0.316110312845E+03 energy without entropy= -0.316134978334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1073502E-02 (-0.5448592E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3768916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.4784 1.0509 1.0509 0.7362 0.7362
free energy = -0.316109239343E+03 energy without entropy= -0.316133874247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.5643445E-04 (-0.2055825E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3792053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2203
2.4607 1.0403 1.0403 1.0436 1.0436 0.6935
free energy = -0.316109182908E+03 energy without entropy= -0.316133783906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3215914E-04 (-0.1009205E-04)
number of electron 338.0000004 magnetization
augmentation part 48.3803529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2596
2.4871 1.7543 1.0286 1.0286 1.0382 0.7403 0.7403
free energy = -0.316109150749E+03 energy without entropy= -0.316133738908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) : 0.4961614E-05 (-0.5182289E-05)
number of electron 338.0000004 magnetization
augmentation part 48.3803529 magnetization
free energy = -0.316109145788E+03 energy without entropy= -0.316133742596E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3784 2 -57.4696 3 -60.4396 4 -58.7417 5 -58.5395
6 -60.7551 7 -58.8757 8 -58.8150 9 -59.0339 10 -58.9519
11 -59.1474 12 -58.9503 13 -58.9138 14 -59.2145 15 -58.7540
16 -58.7659 17 -57.8815 18 -58.4518 19 -81.4314 20 -81.2579
21 -80.7901 22 -81.3532 23 -81.2067 24 -81.1173 25 -81.4182
26 -81.9147 27 -81.7039 28 -81.5752 29 -81.4021 30 -81.3778
31 -81.8353 32 -82.0609 33 -81.7889 34 -81.9395 35 -81.7250
36 -81.9294 37 -81.6485 38 -81.6438 39 -81.9795 40 -82.0814
41 -81.8115 42 -81.8723 43 -81.6251 44 -81.7499 45 -82.1252
46 -82.2290 47 -81.6335 48 -81.8194 49 -81.6714 50 -81.7457
51 -81.2532 52 -81.0540 53 -81.4780 54 -81.5211 55 -77.1465
56 -77.6006 57 -38.2684 58 -38.0807
E-fermi : -2.2064 XC(G=0): -7.9313 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4089 2.00000
2 -28.2595 2.00000
3 -28.0515 2.00000
4 -27.9533 2.00000
5 -27.8571 2.00000
6 -27.8216 2.00000
7 -27.7640 2.00000
8 -27.6356 2.00000
9 -27.5249 2.00000
10 -27.3773 2.00000
11 -27.3222 2.00000
12 -27.1910 2.00000
13 -27.0836 2.00000
14 -26.9891 2.00000
15 -26.8930 2.00000
16 -26.6310 2.00000
17 -26.5205 2.00000
18 -26.3209 2.00000
19 -26.1222 2.00000
20 -26.0839 2.00000
21 -26.0687 2.00000
22 -26.0259 2.00000
23 -25.9625 2.00000
24 -25.8889 2.00000
25 -25.8217 2.00000
26 -25.8005 2.00000
27 -25.7900 2.00000
28 -25.6931 2.00000
29 -25.6444 2.00000
30 -25.5498 2.00000
31 -25.5390 2.00000
32 -25.5227 2.00000
33 -25.4446 2.00000
34 -25.3934 2.00000
35 -25.3050 2.00000
36 -25.1852 2.00000
37 -22.7693 2.00000
38 -22.1626 2.00000
39 -15.9774 2.00000
40 -15.9199 2.00000
41 -15.4968 2.00000
42 -15.0103 2.00000
43 -14.6395 2.00000
44 -14.5602 2.00000
45 -13.8053 2.00000
46 -13.6277 2.00000
47 -13.3757 2.00000
48 -13.0579 2.00000
49 -12.8012 2.00000
50 -12.3373 2.00000
51 -12.0946 2.00000
52 -11.8063 2.00000
53 -11.5434 2.00000
54 -11.3633 2.00000
55 -11.0701 2.00000
56 -11.0132 2.00000
57 -10.7505 2.00000
58 -10.5157 2.00000
59 -10.4716 2.00000
60 -10.3910 2.00000
61 -10.3443 2.00000
62 -10.2676 2.00000
63 -10.1350 2.00000
64 -10.0638 2.00000
65 -10.0123 2.00000
66 -9.9433 2.00000
67 -9.8817 2.00000
68 -9.8013 2.00000
69 -9.7351 2.00000
70 -9.6388 2.00000
71 -9.6149 2.00000
72 -9.5567 2.00000
73 -9.4987 2.00000
74 -9.4209 2.00000
75 -9.4070 2.00000
76 -9.3434 2.00000
77 -9.2689 2.00000
78 -9.2319 2.00000
79 -9.1595 2.00000
80 -9.1201 2.00000
81 -9.0922 2.00000
82 -9.0120 2.00000
83 -8.9760 2.00000
84 -8.9206 2.00000
85 -8.8460 2.00000
86 -8.7080 2.00000
87 -8.5901 2.00000
88 -8.5614 2.00000
89 -8.4679 2.00000
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155 -4.1885 2.00000
156 -4.1813 2.00000
157 -4.1107 2.00000
158 -4.0555 2.00000
159 -4.0082 2.00000
160 -3.9091 2.00000
161 -3.7532 2.00000
162 -3.6703 2.00000
163 -3.6271 2.00000
164 -3.2761 2.00000
165 -3.1263 2.00000
166 -2.8788 2.00002
167 -2.8225 2.00012
168 -2.4159 2.05872
169 -2.3468 1.92096
170 1.6893 -0.00000
171 3.6123 0.00000
172 3.8528 0.00000
173 4.2287 0.00000
174 4.2746 0.00000
175 4.4177 0.00000
176 4.6780 0.00000
177 5.0178 0.00000
178 5.1711 0.00000
179 5.2205 0.00000
180 5.3902 0.00000
181 5.5476 0.00000
182 5.9189 0.00000
183 5.9682 0.00000
184 6.1029 0.00000
185 6.2683 0.00000
186 6.4439 0.00000
187 6.4962 0.00000
188 6.6065 0.00000
189 6.7701 0.00000
190 6.7972 0.00000
191 6.9480 0.00000
192 7.1565 0.00000
193 7.2022 0.00000
194 7.3939 0.00000
195 7.4831 0.00000
196 7.5736 0.00000
197 7.7567 0.00000
198 7.8678 0.00000
199 8.0248 0.00000
200 8.1351 0.00000
201 8.2663 0.00000
202 8.3224 0.00000
203 8.4018 0.00000
204 8.4692 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
10.207 13.574 0.000 0.004 0.009 -0.002 -0.012 -0.028
13.574 18.050 0.001 0.005 0.012 -0.002 -0.016 -0.036
0.000 0.001 -4.369 0.009 -0.004 8.561 -0.018 0.009
0.004 0.005 0.009 -4.366 -0.002 -0.018 8.556 0.004
0.009 0.012 -0.004 -0.002 -4.364 0.009 0.004 8.552
-0.002 -0.002 8.561 -0.018 0.009 -18.916 0.036 -0.019
-0.012 -0.016 -0.018 8.556 0.004 0.036 -18.907 -0.008
-0.028 -0.036 0.009 0.004 8.552 -0.019 -0.008 -18.898
total augmentation occupancy for first ion, spin component: 1
7.286 -3.390 0.110 0.202 0.267 0.021 0.044 0.069
-3.390 1.797 -0.076 -0.188 -0.311 -0.013 -0.031 -0.051
0.110 -0.076 1.464 0.121 -0.106 0.141 -0.010 -0.000
0.202 -0.188 0.121 1.431 -0.081 -0.010 0.128 -0.005
0.267 -0.311 -0.106 -0.081 1.442 -0.000 -0.005 0.120
0.021 -0.013 0.141 -0.010 -0.000 0.017 -0.004 0.001
0.044 -0.031 -0.010 0.128 -0.005 -0.004 0.014 -0.000
0.069 -0.051 -0.000 -0.005 0.120 0.001 -0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -443.61856 -2720.86131 -5140.66874 29.11554 -308.34934 -43.68548
Hartree 7976.92738 5822.92443 3612.09606 128.52293 -375.65994 -51.32301
E(xc) -1775.78343 -1775.34524 -1775.66389 -0.47081 0.61251 -0.08983
Local -12733.91935 -8306.56122 -3679.16716 -184.81874 738.68985 106.50014
n-local -1553.13814 -1551.63723 -1548.61347 -1.84016 2.05540 0.37069
augment 646.52284 649.52892 647.33778 3.34398 -7.75681 -1.28453
Kinetic 7266.56808 7252.79670 7245.54557 32.70647 -49.07410 -6.04739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.5596762 -23.2734442 -33.2523574 6.5591979 0.5175767 4.4405928
in kB -22.9040379 -50.4803215 -72.1246790 14.2269625 1.1226289 9.6316879
external PRESSURE = -48.5030128 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.982E+02 -.265E+02 -.231E+02 -.107E+03 0.260E+02 0.190E+02 0.993E+01 0.741E+00 0.436E+01 0.456E-03 0.119E-04 -.569E-02
0.571E+02 -.525E+02 -.758E+02 -.623E+02 0.437E+02 0.726E+02 0.464E+01 0.918E+01 0.355E+01 -.366E-02 0.106E-02 -.708E-02
-.211E+02 -.879E+02 -.431E+02 0.211E+02 0.880E+02 0.414E+02 -.180E+00 -.183E+00 0.163E+01 -.342E-02 0.296E-02 0.196E-02
-.271E+01 0.619E+00 0.525E+02 0.143E+01 -.709E+01 -.454E+02 0.119E+01 0.582E+01 -.727E+01 -.366E-02 0.302E-02 0.504E-02
0.398E+02 -.786E+01 0.190E+02 -.458E+02 0.140E+02 -.176E+02 0.571E+01 -.611E+01 -.123E+01 -.296E-02 0.199E-02 -.750E-03
0.217E+02 0.111E+03 -.264E+02 -.219E+02 -.110E+03 0.264E+02 0.197E+00 -.794E+00 0.102E-01 -.109E-02 0.322E-02 0.276E-02
0.305E+02 0.382E+01 0.221E+02 -.398E+02 0.477E+00 -.308E+02 0.100E+02 -.415E+01 0.885E+01 0.581E-04 0.324E-02 -.322E-02
-.877E+01 -.350E+02 -.562E+02 0.118E+02 0.400E+02 0.678E+02 -.296E+01 -.505E+01 -.117E+02 0.658E-03 0.300E-02 0.457E-02
-.180E+02 0.118E+02 -.688E+02 0.194E+02 -.886E+01 0.594E+02 -.762E+00 -.308E+01 0.911E+01 0.315E-02 0.405E-02 -.318E-02
-.435E+02 0.167E+02 -.847E+02 0.489E+02 -.794E+01 0.856E+02 -.501E+01 -.879E+01 -.162E+01 0.250E-02 0.239E-02 -.290E-02
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-.779E+02 -.572E+02 -.161E+03 0.881E+02 0.560E+02 0.159E+03 -.100E+02 0.112E+01 0.943E+00 0.293E-02 0.324E-02 -.426E-02
0.114E+02 -.672E+02 0.630E+02 -.575E+01 0.734E+02 -.585E+02 -.574E+01 -.610E+01 -.462E+01 0.130E-02 -.226E-02 0.424E-02
0.530E+02 -.119E+03 -.222E+02 -.605E+02 0.127E+03 0.246E+02 0.749E+01 -.781E+01 -.253E+01 -.545E-03 -.171E-02 -.130E-02
0.174E+02 -.401E+02 0.124E+03 -.244E+02 0.461E+02 -.127E+03 0.686E+01 -.575E+01 0.355E+01 -.404E-03 -.640E-02 0.289E-02
0.415E+02 -.233E+02 0.997E+02 -.341E+02 0.186E+02 -.981E+02 -.745E+01 0.483E+01 -.145E+01 0.306E-02 -.463E-02 0.345E-02
-.412E+02 -.311E+02 0.968E+02 0.492E+02 0.358E+02 -.919E+02 -.786E+01 -.498E+01 -.431E+01 -.259E-03 -.241E-03 0.211E-02
0.156E+02 0.517E+02 0.177E+03 -.236E+02 -.553E+02 -.183E+03 0.802E+01 0.427E+01 0.633E+01 -.223E-02 -.489E-02 0.473E-02
0.513E+01 0.265E+03 -.405E+03 0.126E+02 -.297E+03 0.445E+03 -.187E+02 0.319E+02 -.395E+02 0.301E-02 0.191E-02 -.734E-02
-.325E+02 -.429E+03 -.330E+02 0.661E+02 0.469E+03 0.195E+02 -.339E+02 -.403E+02 0.142E+02 0.414E-02 0.852E-03 -.679E-02
-.198E+02 -.476E+03 -.537E+02 0.202E+02 0.525E+03 0.314E+02 -.705E+00 -.493E+02 0.223E+02 -.740E-02 0.147E-02 -.117E-01
0.683E+02 0.351E+03 -.115E+03 -.930E+02 -.399E+03 0.113E+03 0.249E+02 0.483E+02 0.198E+01 -.480E-02 0.701E-02 -.308E-02
0.761E+02 -.401E+03 -.125E+03 -.100E+03 0.431E+03 0.165E+03 0.241E+02 -.301E+02 -.403E+02 -.856E-02 -.304E-02 0.859E-02
-.331E+03 -.515E+02 -.189E+03 0.383E+03 0.421E+02 0.205E+03 -.524E+02 0.946E+01 -.159E+02 -.554E-03 0.397E-03 0.652E-03
-.205E+03 0.159E+03 0.453E+03 0.223E+03 -.174E+03 -.500E+03 -.178E+02 0.148E+02 0.480E+02 -.580E-02 0.962E-02 0.146E-01
-.661E+02 -.428E+03 0.216E+03 0.615E+02 0.485E+03 -.221E+03 0.435E+01 -.577E+02 0.526E+01 -.783E-02 0.623E-03 0.776E-02
-.214E+03 0.559E+02 0.359E+03 0.265E+03 -.533E+02 -.384E+03 -.516E+02 -.244E+01 0.250E+02 0.232E-02 0.612E-02 0.521E-02
-.116E+03 0.131E+03 0.390E+03 0.159E+03 -.126E+03 -.430E+03 -.429E+02 -.474E+01 0.401E+02 0.314E-02 0.557E-02 0.657E-02
0.116E+03 0.381E+03 0.107E+03 -.147E+03 -.426E+03 -.122E+03 0.310E+02 0.458E+02 0.148E+02 -.330E-02 -.246E-02 0.607E-02
-.201E+02 0.287E+03 -.546E+03 0.417E+02 -.299E+03 0.598E+03 -.214E+02 0.118E+02 -.512E+02 0.282E-02 0.700E-03 -.333E-02
-.220E+03 0.418E+03 -.249E+03 0.246E+03 -.470E+03 0.250E+03 -.259E+02 0.518E+02 -.214E+01 -.328E-02 0.154E-02 -.621E-02
-.159E+03 0.124E+02 -.306E+03 0.183E+03 0.125E+02 0.343E+03 -.241E+02 -.251E+02 -.365E+02 -.442E-02 0.494E-02 -.926E-02
-.209E+03 0.277E+03 0.297E+03 0.227E+03 -.326E+03 -.318E+03 -.183E+02 0.489E+02 0.217E+02 -.453E-02 0.853E-02 0.124E-01
0.144E+03 -.720E+02 0.394E+03 -.182E+03 0.927E+02 -.428E+03 0.385E+02 -.208E+02 0.334E+02 -.106E-02 0.936E-02 0.114E-01
0.370E+03 0.298E+03 -.355E+03 -.413E+03 -.325E+03 0.378E+03 0.431E+02 0.265E+02 -.234E+02 0.511E-02 0.415E-02 -.596E-02
-.181E+03 -.297E+02 -.354E+03 0.218E+03 0.347E+02 0.394E+03 -.368E+02 -.497E+01 -.399E+02 0.816E-03 0.595E-02 -.259E-02
-.336E+02 0.461E+03 -.287E+03 0.406E+02 -.512E+03 0.313E+03 -.697E+01 0.504E+02 -.259E+02 0.253E-03 0.520E-03 -.929E-02
0.213E+03 0.230E+03 0.733E+02 -.255E+03 -.240E+03 -.111E+03 0.416E+02 0.111E+02 0.373E+02 0.463E-02 0.558E-02 -.419E-02
0.218E+03 -.457E+03 -.300E+03 -.252E+03 0.503E+03 0.303E+03 0.335E+02 -.458E+02 -.265E+01 0.435E-02 -.508E-02 -.952E-02
-.239E+03 -.306E+03 -.398E+03 0.285E+03 0.321E+03 0.424E+03 -.461E+02 -.147E+02 -.255E+02 -.451E-02 -.203E-02 -.120E-01
0.128E+03 -.306E+03 -.473E+03 -.149E+03 0.330E+03 0.518E+03 0.213E+02 -.249E+02 -.458E+02 0.717E-02 -.640E-03 -.598E-02
0.155E+03 0.461E+02 -.745E+02 -.196E+03 -.628E+02 0.397E+02 0.414E+02 0.166E+02 0.350E+02 0.698E-02 0.348E-02 -.658E-02
0.493E+02 0.145E+03 0.533E+03 -.364E+02 -.175E+03 -.577E+03 -.127E+02 0.310E+02 0.437E+02 0.522E-02 0.240E-03 0.104E-01
0.353E+03 -.117E+03 0.246E+03 -.411E+03 0.108E+03 -.240E+03 0.581E+02 0.867E+01 -.624E+01 0.577E-02 -.358E-02 0.501E-02
0.702E+02 0.222E+03 0.149E+03 -.809E+02 -.275E+03 -.159E+03 0.107E+02 0.528E+02 0.971E+01 0.213E-02 0.475E-02 -.244E-02
-.285E+03 -.138E+03 0.325E+02 0.339E+03 0.147E+03 -.431E+02 -.538E+02 -.901E+01 0.104E+02 -.309E-02 -.341E-03 -.285E-02
-.206E+03 -.520E+02 -.313E+03 0.226E+03 0.557E+02 0.363E+03 -.194E+02 -.399E+01 -.499E+02 -.787E-03 -.107E-01 -.234E-03
-.263E+03 0.108E+03 0.428E+03 0.294E+03 -.148E+03 -.456E+03 -.308E+02 0.397E+02 0.279E+02 -.312E-02 -.996E-02 0.112E-01
0.279E+03 -.161E+03 -.134E+03 -.308E+03 0.190E+03 0.171E+03 0.303E+02 -.288E+02 -.373E+02 0.743E-02 -.756E-02 0.183E-02
0.353E+03 -.785E+02 0.536E+03 -.380E+03 0.869E+02 -.585E+03 0.272E+02 -.841E+01 0.483E+02 0.803E-02 -.687E-02 0.908E-02
-.565E+02 0.269E+03 0.260E+03 0.597E+02 -.296E+03 -.310E+03 -.343E+01 0.263E+02 0.501E+02 -.394E-02 -.189E-02 -.107E-02
0.417E+03 -.566E+02 0.146E+03 -.468E+03 0.707E+02 -.136E+03 0.511E+02 -.141E+02 -.106E+02 0.236E-02 0.364E-02 0.543E-02
-.480E+03 0.144E+03 0.387E+03 0.532E+03 -.151E+03 -.400E+03 -.521E+02 0.628E+01 0.130E+02 -.997E-02 -.544E-02 0.110E-01
0.130E+03 -.510E+02 -.272E+02 -.141E+03 0.800E+02 0.645E+02 0.112E+02 -.292E+02 -.377E+02 0.876E-05 0.107E-02 0.476E-02
-.227E+02 -.400E+03 -.151E+03 0.258E+02 0.442E+03 0.152E+03 -.299E+01 -.415E+02 -.858E+00 -.324E-02 -.230E-03 -.464E-02
0.822E+02 0.156E+03 -.128E+03 -.119E+03 -.160E+03 0.146E+03 0.363E+02 0.442E+01 -.178E+02 -.339E-02 0.578E-02 -.217E-02
0.324E+02 -.340E+01 -.139E+02 -.385E+02 0.872E+00 0.132E+02 0.584E+01 0.291E+01 0.919E+00 -.143E-02 -.596E-04 -.159E-02
-.377E+02 -.405E+02 0.337E+02 0.410E+02 0.456E+02 -.341E+02 -.351E+01 -.502E+01 0.296E+00 -.408E-03 0.107E-02 0.590E-03
-----------------------------------------------------------------------------------------------
0.253E+02 -.605E+02 -.152E+01 0.298E-12 0.121E-12 -.109E-11 -.253E+02 0.605E+02 0.150E+01 -.143E-01 0.429E-01 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.51252 4.97820 7.03369 0.678463 0.231158 0.273706
2.36399 5.84219 7.59432 -0.521356 0.325415 0.310846
2.65065 5.41927 1.04681 -0.119084 -0.101075 -0.022519
2.47998 4.37041 4.76066 -0.087357 -0.644875 -0.085174
3.52961 3.95514 5.79541 -0.315904 0.049664 0.081926
4.02338 1.52382 6.11118 0.054346 -0.007701 0.039076
0.36456 2.87299 6.88177 0.722224 0.146306 0.155950
1.11572 3.52658 5.02788 0.068313 -0.086040 -0.083428
7.44388 3.63374 8.82609 0.679968 -0.124939 -0.223289
7.92977 2.61376 7.64351 0.363725 -0.013468 -0.704924
7.56769 6.19082 7.57293 0.262529 0.073410 0.107949
6.90310 5.04807 8.40654 0.130971 -0.127382 -0.295731
6.91358 6.44627 4.81678 -0.061594 0.031022 -0.146505
7.77683 5.84066 6.03483 -0.042009 -0.307044 -0.060802
8.44785 8.37527 4.38891 -0.212013 0.220235 0.164690
6.99493 7.94328 4.46916 -0.005451 0.101062 0.076732
8.17478 1.50498 2.63361 0.122882 -0.300910 0.637938
8.78593 0.69066 3.79092 -0.005137 0.651423 -0.062506
3.94925 4.18005 8.05595 -0.973601 0.004217 0.424443
4.38571 5.97719 6.70064 -0.201631 -0.368785 0.614376
2.37843 7.08031 7.00125 -0.296105 -0.330319 0.052700
2.01251 4.21493 0.96920 0.202847 0.306185 -0.045907
2.05862 6.13872 2.02941 -0.083201 0.086221 0.040075
3.93072 5.18673 1.43391 -0.080161 0.084837 -0.073212
2.91884 3.96227 3.51395 -0.291502 0.172870 0.606325
2.37096 5.70909 4.70596 -0.308067 0.159481 0.171807
4.75400 4.02249 5.22707 0.132297 0.166627 0.046720
4.99374 1.65593 5.19912 0.042408 0.016577 -0.158496
3.27480 0.45908 5.75486 -0.322622 0.210660 -0.002760
4.54607 1.24498 7.32308 0.237293 -0.090274 0.160100
0.95889 1.67773 6.92893 0.068631 -0.090603 -0.340775
0.99916 3.64426 7.82662 -0.038795 -0.245652 -0.298494
1.55137 2.36547 4.50643 -0.162543 0.228258 0.513852
0.18321 4.02454 4.18277 0.119987 -0.122287 0.204554
6.36628 2.99232 0.33465 0.069196 0.215466 -0.165288
8.37443 3.74352 0.77727 0.067532 0.048136 -0.291059
8.11832 1.43383 8.27188 0.066181 0.011884 0.089934
6.93443 2.39080 6.76428 -0.116607 0.214485 0.033659
6.74775 7.27167 7.61959 0.005222 0.028046 0.330548
-0.29326 6.50564 8.18313 -0.046897 0.297710 -0.165431
6.40960 5.65398 0.48238 -0.002847 -0.237693 0.015499
5.94428 4.66027 7.55135 -0.075190 -0.135184 0.107189
7.27387 5.68748 3.73972 0.182039 0.132792 -0.142886
5.59830 6.26778 4.96713 -0.035821 -0.147061 -0.176734
7.54703 4.50897 5.86958 -0.031078 -0.150832 0.056653
0.06128 6.02236 5.80659 0.070259 0.044624 -0.144888
-0.13288 8.44294 5.68663 0.139307 -0.226334 -0.001003
0.09068 7.42039 3.72280 0.209889 -0.193805 -0.422812
6.28956 8.63315 5.40923 0.539831 -0.115653 -0.086023
6.37498 8.13408 3.27291 0.070123 -0.104935 -0.279401
8.25680 0.84219 1.46867 -0.212298 -0.621512 -0.164669
6.87845 1.83852 2.92049 0.040214 -0.068300 -0.272597
1.07430 0.53680 3.46354 -0.263504 -0.062029 -0.108797
8.50894 1.54723 4.85898 -0.115265 -0.288453 -0.375730
2.58569 6.18555 8.96671 0.162343 0.106268 -0.257494
3.23325 2.64675 6.22051 -0.031261 0.420852 0.301271
1.41154 5.37156 7.44077 -0.258114 0.376806 0.151870
8.80477 2.40381 2.58654 -0.192002 0.150449 -0.111057
-----------------------------------------------------------------------------------
total drift: 0.005921 -0.001955 -0.000299
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.1091457877 eV
energy without entropy= -316.1337425959 energy(sigma->0) = -316.11734472
d Force = 0.3302169E+00[ 0.168E+00, 0.493E+00] d Energy = 0.3269165E+00 0.330E-02
d Force = 0.5989985E+02[ 0.604E+02, 0.594E+02] d Ewald = 0.5991543E+02-0.156E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.326917 1 .order -0.330217 -0.492865 -0.167569
(g-gl).g = 0.101E+01 g.g = 0.101E+01 gl.gl = 0.101E+01
g(Force) = 0.101E+01 g(Stress)= 0.000E+00 ortho =-0.856E-02
gamma = 1.00154
trial = 0.49254
opt step = 0.77307 (harmonic = 0.74626) maximal distance =0.12352664
next E = -316.156255 (d E = -0.37403)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2288306E+00 (-0.1346714E+02)
number of electron 338.0000010 magnetization
augmentation part 48.3744916 magnetization
free energy = -0.315880320196E+03 energy without entropy= -0.315905463129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2697225E+00 (-0.3106516E+00)
number of electron 338.0000010 magnetization
augmentation part 48.3867717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8856
0.8856
free energy = -0.316150042726E+03 energy without entropy= -0.316175016264E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) : 0.1802352E-02 (-0.5087731E-02)
number of electron 338.0000010 magnetization
augmentation part 48.3684087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4121
1.0022 1.8220
free energy = -0.316148240374E+03 energy without entropy= -0.316173246742E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.3012121E-02 (-0.2861488E-02)
number of electron 338.0000010 magnetization
augmentation part 48.3630258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.3233 0.9040 0.6530
free energy = -0.316151252495E+03 energy without entropy= -0.316176669615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.8559600E-03 (-0.7964054E-03)
number of electron 338.0000010 magnetization
augmentation part 48.3630274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1964
2.3976 0.7854 0.7854 0.8170
free energy = -0.316152108455E+03 energy without entropy= -0.316177290255E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3745262E-03 (-0.1637260E-03)
number of electron 338.0000010 magnetization
augmentation part 48.3633282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.4703 1.0289 1.0289 0.7458 0.7458
free energy = -0.316151733929E+03 energy without entropy= -0.316176878380E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 7) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.3478139E-04 (-0.6496625E-04)
number of electron 338.0000010 magnetization
augmentation part 48.3641956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2147
2.4730 1.1022 1.1022 0.9471 0.9471 0.7167
free energy = -0.316151699147E+03 energy without entropy= -0.316176828530E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 8) ---------------------------------------
eigenvalue-minimisations : 2820
total energy-change (2. order) : 0.7140268E-05 (-0.3470963E-05)
number of electron 338.0000010 magnetization
augmentation part 48.3641956 magnetization
free energy = -0.316151692007E+03 energy without entropy= -0.316176810713E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -482.39705 -2763.92777 -5093.38410 33.64094 -301.12000 -31.13991
Hartree 7945.01773 5790.92758 3642.56668 132.10685 -364.79359 -46.45154
E(xc) -1775.61058 -1775.18410 -1775.41304 -0.45636 0.59224 -0.06571
Local -12664.19878 -8233.49721 -3755.15776 -192.11596 719.75161 90.88396
n-local -1552.91902 -1550.97017 -1548.22164 -2.03317 2.37422 0.28865
augment 646.49183 649.50667 647.14791 3.26908 -7.79077 -1.52709
Kinetic 7266.41716 7252.41196 7242.97941 32.24658 -48.89492 -7.55497
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3172017 -24.8515292 -33.6010395 6.6579564 0.1187994 4.4333833
in kB -24.5471178 -53.9032028 -72.8809738 14.4411706 0.2576770 9.6160505
external PRESSURE = -50.4437648 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.50412 4.98975 7.04168 1.086041 0.142941 0.309797
2.36716 5.85265 7.60118 -0.954382 0.181992 0.269890
2.64845 5.42988 1.04111 0.006243 -0.064482 0.328616
2.47924 4.37388 4.77628 0.002623 -0.997779 -0.280568
3.53058 3.96368 5.80817 -0.410934 -0.302971 0.191630
4.02085 1.53100 6.11917 -0.039139 0.013178 0.000308
0.37517 2.86940 6.87902 0.828684 0.051173 0.310837
1.11743 3.53008 5.04776 0.302537 -0.855927 -0.369566
7.46437 3.62643 8.82148 0.627772 -0.015474 -0.133557
7.93734 2.60964 7.64438 0.631775 -0.200866 -0.784765
7.55198 6.18676 7.56124 0.421061 0.163047 0.384184
6.91187 5.04256 8.40889 -0.060074 -0.098338 -0.191882
6.91042 6.44476 4.81862 -0.504246 0.067178 -0.142896
7.77538 5.83605 6.02983 -0.669449 -0.436628 0.072887
8.45408 8.37630 4.37789 -0.626029 0.081467 0.129045
6.99178 7.94337 4.46392 -0.013507 0.129022 0.217955
8.16760 1.50307 2.61588 0.220678 -0.367007 0.549635
8.77533 0.68430 3.76883 0.219360 0.972755 0.052905
3.94505 4.19843 8.06896 -1.044946 -0.008394 0.387808
4.38803 5.98082 6.71146 -0.237138 -0.310865 0.602128
2.36868 7.08144 6.99584 -0.281380 -0.237509 0.070392
2.01176 4.23098 0.95209 0.173482 0.235137 0.007540
2.04914 6.14536 2.03344 0.023851 -0.012745 -0.178147
3.93028 5.19331 1.44215 -0.255871 0.141000 -0.135138
2.91231 3.96970 3.51711 -0.342121 0.233449 0.837165
2.37433 5.70618 4.73027 -0.383599 0.431377 0.092065
4.75529 4.01353 5.24470 0.105622 0.315223 0.053712
4.97559 1.67917 5.19272 0.058038 -0.089101 -0.126669
3.26818 0.46836 5.75614 -0.257023 0.272287 0.061792
4.56119 1.23837 7.32009 0.235070 -0.135142 0.121139
0.96502 1.66655 6.92911 -0.014120 0.138658 -0.386097
1.01041 3.63792 7.83517 -0.097152 -0.363884 -0.485228
1.56851 2.34746 4.51772 -0.320905 0.906066 0.827639
0.19372 4.01315 4.19037 0.033157 -0.063882 0.227168
6.39570 2.97834 0.33573 -0.022790 0.234628 -0.119797
8.39859 3.74676 0.77013 0.029570 0.014616 -0.335870
8.13072 1.42266 8.26966 0.019923 0.210384 0.016346
6.94872 2.38394 6.76262 -0.223235 0.214612 0.033167
6.72541 7.26385 7.60210 0.045064 -0.048332 0.347684
-0.30984 6.51011 8.18207 -0.096626 0.331499 -0.272154
6.42966 5.64366 0.50258 0.116577 -0.325024 -0.259218
5.94119 4.65309 7.56840 -0.088796 -0.196305 0.156005
7.25831 5.68915 3.74105 0.281448 0.032835 -0.234442
5.58174 6.26961 4.96594 0.395924 -0.057718 -0.184758
7.53279 4.49894 5.87118 0.079682 0.018304 0.000014
0.04375 6.02085 5.80805 0.583242 0.046191 -0.265349
-0.12408 8.44590 5.66790 0.196256 -0.197593 0.161476
0.09024 7.41734 3.71556 0.266559 -0.270487 -0.491821
6.27520 8.64071 5.39528 0.691349 -0.157005 -0.079015
6.36634 8.12593 3.27332 0.095455 -0.092590 -0.430455
8.25103 0.82538 1.45684 -0.290801 -0.571613 -0.139499
6.87939 1.85661 2.89836 -0.034676 -0.098715 -0.269702
1.06480 0.54510 3.43265 -0.289507 -0.122806 -0.108132
8.50760 1.54579 4.83997 -0.143441 -0.311308 -0.404068
2.59634 6.19706 8.96697 0.210629 0.289764 -0.210078
3.23400 2.65562 6.26534 0.053302 0.541936 0.136374
1.41285 5.36862 7.46390 -0.132363 0.469661 0.149500
8.81240 2.39215 2.56121 -0.206723 0.130111 -0.087934
-----------------------------------------------------------------------------------
total drift: -0.002326 -0.004103 -0.005039
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.1516920072 eV
energy without entropy= -316.1768107126 energy(sigma->0) = -316.16006491
d Force = 0.4375595E-01[-0.793E-02, 0.954E-01] d Energy = 0.4254622E-01 0.121E-02
d Force = 0.3455658E+02[ 0.347E+02, 0.344E+02] d Ewald = 0.3456038E+02-0.380E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6610871E+00 (-0.4545087E+02)
number of electron 337.9999991 magnetization
augmentation part 48.3861045 magnetization
free energy = -0.315490612029E+03 energy without entropy= -0.315515352020E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9838676E+00 (-0.1125396E+01)
number of electron 337.9999990 magnetization
augmentation part 48.4399746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
0.8544
free energy = -0.316474479601E+03 energy without entropy= -0.316500549712E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1218087E-01 (-0.1718673E-01)
number of electron 337.9999990 magnetization
augmentation part 48.3876238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4451
0.9980 1.8922
free energy = -0.316462298730E+03 energy without entropy= -0.316488392800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1073800E-01 (-0.1142919E-01)
number of electron 337.9999990 magnetization
augmentation part 48.3655179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
2.2652 0.8447 0.7351
free energy = -0.316473036728E+03 energy without entropy= -0.316498956968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.6102696E-03 (-0.2284004E-02)
number of electron 337.9999990 magnetization
augmentation part 48.3691077 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.4569 0.9652 0.9652 0.8795
free energy = -0.316473646998E+03 energy without entropy= -0.316499665872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1453561E-02 (-0.1128913E-02)
number of electron 337.9999990 magnetization
augmentation part 48.3688593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.4409 1.0349 1.0349 0.9662 0.9662
free energy = -0.316472193437E+03 energy without entropy= -0.316498270472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.3512341E-04 (-0.1650626E-03)
number of electron 337.9999990 magnetization
augmentation part 48.3738295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2706
2.4630 1.0239 1.0239 1.1516 1.1516 0.8093
free energy = -0.316472158314E+03 energy without entropy= -0.316498241974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.2214658E-04 (-0.1246463E-04)
number of electron 337.9999990 magnetization
augmentation part 48.3735446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3105
2.4874 1.6741 1.0144 1.0144 1.0414 0.9709 0.9709
free energy = -0.316472136167E+03 energy without entropy= -0.316498219394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) : 0.7709335E-05 (-0.2767519E-05)
number of electron 337.9999990 magnetization
augmentation part 48.3735446 magnetization
free energy = -0.316472128458E+03 energy without entropy= -0.316498213151E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3799 2 -57.5111 3 -60.5132 4 -58.7194 5 -58.4597
6 -60.7529 7 -58.9023 8 -58.8032 9 -59.0162 10 -58.9204
11 -59.1412 12 -58.9126 13 -58.9005 14 -59.2672 15 -58.7699
16 -58.7918 17 -57.8657 18 -58.4902 19 -81.4238 20 -81.4798
21 -80.9379 22 -81.6118 23 -81.1356 24 -81.0854 25 -81.5127
26 -81.7400 27 -81.6438 28 -81.5948 29 -81.4264 30 -81.3835
31 -81.7809 32 -82.1611 33 -81.5683 34 -81.9970 35 -81.6220
36 -82.0066 37 -81.4996 38 -81.7262 39 -81.9822 40 -82.0928
41 -81.6537 42 -81.8993 43 -81.6535 44 -81.6503 45 -82.1549
46 -82.3902 47 -81.7409 48 -81.6604 49 -81.7351 50 -81.6937
51 -81.0399 52 -81.1231 53 -81.4726 54 -81.6238 55 -77.2886
56 -77.5093 57 -38.3915 58 -38.0305
E-fermi : -2.2203 XC(G=0): -7.9340 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4307 2.00000
2 -28.1796 2.00000
3 -28.0355 2.00000
4 -27.9471 2.00000
5 -27.9054 2.00000
6 -27.8065 2.00000
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8 -27.6258 2.00000
9 -27.5400 2.00000
10 -27.4470 2.00000
11 -27.2620 2.00000
12 -27.1974 2.00000
13 -27.1059 2.00000
14 -27.0414 2.00000
15 -26.8642 2.00000
16 -26.5766 2.00000
17 -26.4401 2.00000
18 -26.3890 2.00000
19 -26.1240 2.00000
20 -26.0873 2.00000
21 -26.0724 2.00000
22 -26.0420 2.00000
23 -25.9153 2.00000
24 -25.8965 2.00000
25 -25.8407 2.00000
26 -25.7677 2.00000
27 -25.7606 2.00000
28 -25.7073 2.00000
29 -25.6278 2.00000
30 -25.6041 2.00000
31 -25.5823 2.00000
32 -25.5447 2.00000
33 -25.5373 2.00000
34 -25.5029 2.00000
35 -25.2094 2.00000
36 -25.1159 2.00000
37 -22.5989 2.00000
38 -22.3703 2.00000
39 -15.9178 2.00000
40 -15.8668 2.00000
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43 -14.6622 2.00000
44 -14.5762 2.00000
45 -13.8716 2.00000
46 -13.6513 2.00000
47 -13.3863 2.00000
48 -13.0600 2.00000
49 -12.7435 2.00000
50 -12.3587 2.00000
51 -12.1024 2.00000
52 -11.7993 2.00000
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55 -11.0708 2.00000
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59 -10.4591 2.00000
60 -10.3928 2.00000
61 -10.3522 2.00000
62 -10.2614 2.00000
63 -10.1591 2.00000
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66 -9.9486 2.00000
67 -9.8426 2.00000
68 -9.8155 2.00000
69 -9.7230 2.00000
70 -9.6642 2.00000
71 -9.6193 2.00000
72 -9.5494 2.00000
73 -9.5160 2.00000
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75 -9.4055 2.00000
76 -9.3368 2.00000
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78 -9.2304 2.00000
79 -9.1612 2.00000
80 -9.1286 2.00000
81 -9.0983 2.00000
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83 -8.9437 2.00000
84 -8.8918 2.00000
85 -8.8475 2.00000
86 -8.6989 2.00000
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90 -8.1875 2.00000
91 -8.1689 2.00000
92 -8.0787 2.00000
93 -7.8939 2.00000
94 -7.3674 2.00000
95 -7.2787 2.00000
96 -7.1274 2.00000
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99 -6.6688 2.00000
100 -6.5910 2.00000
101 -6.5193 2.00000
102 -6.4689 2.00000
103 -6.4545 2.00000
104 -6.4063 2.00000
105 -6.3075 2.00000
106 -6.2322 2.00000
107 -6.2145 2.00000
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110 -5.9811 2.00000
111 -5.9291 2.00000
112 -5.9105 2.00000
113 -5.8783 2.00000
114 -5.8403 2.00000
115 -5.7966 2.00000
116 -5.7705 2.00000
117 -5.7236 2.00000
118 -5.6715 2.00000
119 -5.6440 2.00000
120 -5.6004 2.00000
121 -5.5718 2.00000
122 -5.5043 2.00000
123 -5.4853 2.00000
124 -5.4494 2.00000
125 -5.4306 2.00000
126 -5.3859 2.00000
127 -5.3460 2.00000
128 -5.3153 2.00000
129 -5.2529 2.00000
130 -5.1955 2.00000
131 -5.1654 2.00000
132 -5.1478 2.00000
133 -5.1108 2.00000
134 -5.0643 2.00000
135 -5.0381 2.00000
136 -4.9900 2.00000
137 -4.9858 2.00000
138 -4.9165 2.00000
139 -4.8850 2.00000
140 -4.8368 2.00000
141 -4.7948 2.00000
142 -4.7925 2.00000
143 -4.7373 2.00000
144 -4.7268 2.00000
145 -4.6069 2.00000
146 -4.5792 2.00000
147 -4.5300 2.00000
148 -4.5081 2.00000
149 -4.4774 2.00000
150 -4.4477 2.00000
151 -4.3715 2.00000
152 -4.3367 2.00000
153 -4.3222 2.00000
154 -4.2856 2.00000
155 -4.2172 2.00000
156 -4.1789 2.00000
157 -4.1013 2.00000
158 -4.0475 2.00000
159 -4.0458 2.00000
160 -4.0100 2.00000
161 -3.8245 2.00000
162 -3.6708 2.00000
163 -3.6081 2.00000
164 -3.3160 2.00000
165 -3.1167 2.00000
166 -2.9593 2.00000
167 -2.8216 2.00018
168 -2.4551 2.07005
169 -2.3758 1.96806
170 1.9240 -0.00000
171 3.6184 0.00000
172 3.9342 0.00000
173 4.1918 0.00000
174 4.3504 0.00000
175 4.5340 0.00000
176 4.6493 0.00000
177 4.9695 0.00000
178 5.1338 0.00000
179 5.2905 0.00000
180 5.3578 0.00000
181 5.5553 0.00000
182 5.6406 0.00000
183 5.8807 0.00000
184 6.0312 0.00000
185 6.3004 0.00000
186 6.3630 0.00000
187 6.6142 0.00000
188 6.7204 0.00000
189 6.9325 0.00000
190 7.0397 0.00000
191 7.1473 0.00000
192 7.2181 0.00000
193 7.3508 0.00000
194 7.4605 0.00000
195 7.5432 0.00000
196 7.6417 0.00000
197 7.7321 0.00000
198 7.8229 0.00000
199 7.9642 0.00000
200 8.0061 0.00000
201 8.1716 0.00000
202 8.1955 0.00000
203 8.2260 0.00000
204 8.3472 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.4230 2.00000
2 -28.1849 2.00000
3 -28.0256 2.00000
4 -27.9870 2.00000
5 -27.9004 2.00000
6 -27.8168 2.00000
7 -27.7349 2.00000
8 -27.5848 2.00000
9 -27.5341 2.00000
10 -27.5011 2.00000
11 -27.2510 2.00000
12 -27.1855 2.00000
13 -27.0871 2.00000
14 -27.0669 2.00000
15 -26.8648 2.00000
16 -26.5733 2.00000
17 -26.4439 2.00000
18 -26.3929 2.00000
19 -26.1271 2.00000
20 -26.0907 2.00000
21 -26.0649 2.00000
22 -26.0465 2.00000
23 -25.9279 2.00000
24 -25.8893 2.00000
25 -25.8387 2.00000
26 -25.7701 2.00000
27 -25.7581 2.00000
28 -25.7077 2.00000
29 -25.6334 2.00000
30 -25.6060 2.00000
31 -25.5830 2.00000
32 -25.5522 2.00000
33 -25.5252 2.00000
34 -25.5065 2.00000
35 -25.2103 2.00000
36 -25.1165 2.00000
37 -22.5993 2.00000
38 -22.3707 2.00000
39 -15.9089 2.00000
40 -15.8812 2.00000
41 -15.4873 2.00000
42 -15.0235 2.00000
43 -14.6637 2.00000
44 -14.5536 2.00000
45 -13.8716 2.00000
46 -13.6500 2.00000
47 -13.4088 2.00000
48 -13.0573 2.00000
49 -12.7442 2.00000
50 -12.3161 2.00000
51 -12.1487 2.00000
52 -11.8040 2.00000
53 -11.4704 2.00000
54 -11.4508 2.00000
55 -11.0846 2.00000
56 -11.0212 2.00000
57 -10.7593 2.00000
58 -10.5530 2.00000
59 -10.4941 2.00000
60 -10.4186 2.00000
61 -10.3027 2.00000
62 -10.2418 2.00000
63 -10.1997 2.00000
64 -10.0553 2.00000
65 -9.9979 2.00000
66 -9.9214 2.00000
67 -9.8316 2.00000
68 -9.7874 2.00000
69 -9.7251 2.00000
70 -9.6461 2.00000
71 -9.5727 2.00000
72 -9.5283 2.00000
73 -9.5172 2.00000
74 -9.4814 2.00000
75 -9.3888 2.00000
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77 -9.3052 2.00000
78 -9.1983 2.00000
79 -9.1871 2.00000
80 -9.1553 2.00000
81 -9.0630 2.00000
82 -9.0068 2.00000
83 -8.9502 2.00000
84 -8.9195 2.00000
85 -8.7824 2.00000
86 -8.7182 2.00000
87 -8.6199 2.00000
88 -8.5923 2.00000
89 -8.4708 2.00000
90 -8.2275 2.00000
91 -8.1920 2.00000
92 -8.0710 2.00000
93 -7.8803 2.00000
94 -7.3859 2.00000
95 -7.3354 2.00000
96 -7.0337 2.00000
97 -6.9450 2.00000
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99 -6.6648 2.00000
100 -6.5940 2.00000
101 -6.5770 2.00000
102 -6.4739 2.00000
103 -6.4323 2.00000
104 -6.3305 2.00000
105 -6.2976 2.00000
106 -6.2366 2.00000
107 -6.2272 2.00000
108 -6.0950 2.00000
109 -6.0371 2.00000
110 -6.0246 2.00000
111 -6.0074 2.00000
112 -5.9046 2.00000
113 -5.8473 2.00000
114 -5.8164 2.00000
115 -5.7831 2.00000
116 -5.7526 2.00000
117 -5.7251 2.00000
118 -5.6785 2.00000
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120 -5.5976 2.00000
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122 -5.5218 2.00000
123 -5.4877 2.00000
124 -5.4532 2.00000
125 -5.4286 2.00000
126 -5.3812 2.00000
127 -5.3272 2.00000
128 -5.2862 2.00000
129 -5.2511 2.00000
130 -5.2346 2.00000
131 -5.2165 2.00000
132 -5.1366 2.00000
133 -5.1027 2.00000
134 -5.0613 2.00000
135 -5.0430 2.00000
136 -5.0004 2.00000
137 -4.9785 2.00000
138 -4.9345 2.00000
139 -4.9035 2.00000
140 -4.8381 2.00000
141 -4.8228 2.00000
142 -4.7603 2.00000
143 -4.7516 2.00000
144 -4.6796 2.00000
145 -4.6209 2.00000
146 -4.6031 2.00000
147 -4.5264 2.00000
148 -4.5055 2.00000
149 -4.4613 2.00000
150 -4.4419 2.00000
151 -4.3910 2.00000
152 -4.3347 2.00000
153 -4.3183 2.00000
154 -4.2492 2.00000
155 -4.2213 2.00000
156 -4.2015 2.00000
157 -4.1826 2.00000
158 -4.1199 2.00000
159 -3.9749 2.00000
160 -3.9006 2.00000
161 -3.8257 2.00000
162 -3.6585 2.00000
163 -3.6210 2.00000
164 -3.3112 2.00000
165 -3.1256 2.00000
166 -2.9857 2.00000
167 -2.8151 2.00022
168 -2.4565 2.07028
169 -2.3874 1.99700
170 1.9267 -0.00000
171 3.5839 0.00000
172 3.9293 0.00000
173 4.2190 0.00000
174 4.3924 0.00000
175 4.5049 0.00000
176 4.6237 0.00000
177 4.9141 0.00000
178 5.1665 0.00000
179 5.2708 0.00000
180 5.4174 0.00000
181 5.6030 0.00000
182 5.7685 0.00000
183 5.9466 0.00000
184 6.0211 0.00000
185 6.0941 0.00000
186 6.3218 0.00000
187 6.5045 0.00000
188 6.6401 0.00000
189 6.9507 0.00000
190 7.0077 0.00000
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192 7.2855 0.00000
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195 7.5645 0.00000
196 7.5876 0.00000
197 7.7316 0.00000
198 7.8780 0.00000
199 7.9055 0.00000
200 7.9514 0.00000
201 8.1527 0.00000
202 8.2157 0.00000
203 8.2857 0.00000
204 8.3643 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.4238 2.00000
2 -28.1885 2.00000
3 -28.0436 2.00000
4 -27.9402 2.00000
5 -27.8934 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -529.24952 -2832.05471 -4998.09213 54.93264 -269.54893 -7.43863
Hartree 7901.29507 5741.47400 3713.87209 136.77470 -334.21128 -39.11168
E(xc) -1775.78099 -1775.37781 -1775.47339 -0.39355 0.58744 -0.00670
Local -12573.67348 -8118.46355 -3918.85380 -214.00531 656.76358 63.45441
n-local -1553.28150 -1551.38777 -1548.75144 -2.46413 2.30221 0.23373
augment 646.55183 649.68153 647.01328 3.04121 -7.68623 -1.79655
Kinetic 7266.83996 7255.64548 7241.46961 29.15912 -47.70285 -10.19907
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4171321 -24.6013208 -32.9342903 7.0446813 0.5039369 5.1355100
in kB -24.7638679 -53.3604983 -71.4347884 15.2799807 1.0930439 11.1389701
external PRESSURE = -49.8530515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.211E+03 0.544E+02 0.355E+03 0.262E+03 -.532E+02 -.379E+03 -.513E+02 -.705E+00 0.241E+02 -.747E-02 -.825E-02 0.299E-02
-.121E+03 0.139E+03 0.405E+03 0.162E+03 -.133E+03 -.446E+03 -.406E+02 -.677E+01 0.415E+02 -.902E-02 0.166E-02 0.338E-02
0.107E+03 0.383E+03 0.110E+03 -.138E+03 -.428E+03 -.125E+03 0.315E+02 0.448E+02 0.156E+02 0.132E-02 0.626E-02 0.396E-02
-.306E+02 0.292E+03 -.530E+03 0.540E+02 -.305E+03 0.580E+03 -.234E+02 0.131E+02 -.494E+02 -.115E-01 0.181E-02 -.997E-02
-.206E+03 0.424E+03 -.240E+03 0.231E+03 -.476E+03 0.241E+03 -.241E+02 0.525E+02 -.186E+01 0.123E-01 0.221E-02 -.449E-02
-.153E+03 0.147E+02 -.305E+03 0.178E+03 0.105E+02 0.343E+03 -.241E+02 -.253E+02 -.382E+02 0.113E-01 -.947E-03 -.250E-03
-.208E+03 0.284E+03 0.296E+03 0.226E+03 -.330E+03 -.316E+03 -.178E+02 0.469E+02 0.205E+02 0.105E-01 0.776E-03 0.507E-02
0.149E+03 -.746E+02 0.396E+03 -.187E+03 0.948E+02 -.431E+03 0.383E+02 -.201E+02 0.353E+02 0.917E-02 -.840E-02 0.663E-02
0.375E+03 0.292E+03 -.348E+03 -.417E+03 -.318E+03 0.371E+03 0.420E+02 0.266E+02 -.236E+02 -.482E-02 0.252E-02 -.698E-02
-.184E+03 -.316E+02 -.361E+03 0.221E+03 0.380E+02 0.401E+03 -.373E+02 -.645E+01 -.404E+02 0.171E-01 -.155E-02 -.502E-02
-.331E+02 0.459E+03 -.275E+03 0.397E+02 -.508E+03 0.301E+03 -.657E+01 0.492E+02 -.256E+02 0.827E-02 0.733E-02 -.143E-01
0.217E+03 0.234E+03 0.803E+02 -.260E+03 -.245E+03 -.118E+03 0.426E+02 0.112E+02 0.374E+02 -.252E-02 -.710E-03 -.963E-02
0.219E+03 -.456E+03 -.292E+03 -.254E+03 0.500E+03 0.294E+03 0.344E+02 -.447E+02 -.209E+01 -.689E-02 -.807E-03 -.142E-01
-.237E+03 -.313E+03 -.391E+03 0.282E+03 0.329E+03 0.417E+03 -.451E+02 -.157E+02 -.262E+02 0.104E-01 -.703E-02 -.113E-01
0.122E+03 -.293E+03 -.465E+03 -.141E+03 0.316E+03 0.510E+03 0.190E+02 -.229E+02 -.456E+02 -.653E-02 -.878E-02 -.102E-01
0.158E+03 0.564E+02 -.882E+02 -.201E+03 -.737E+02 0.552E+02 0.430E+02 0.170E+02 0.332E+02 -.868E-02 -.349E-02 -.747E-02
0.443E+02 0.152E+03 0.525E+03 -.319E+02 -.183E+03 -.570E+03 -.121E+02 0.310E+02 0.446E+02 -.244E-02 -.695E-02 0.140E-01
0.350E+03 -.118E+03 0.246E+03 -.406E+03 0.110E+03 -.241E+03 0.567E+02 0.816E+01 -.527E+01 -.736E-02 -.174E-02 0.104E-01
0.696E+02 0.219E+03 0.158E+03 -.810E+02 -.271E+03 -.167E+03 0.116E+02 0.525E+02 0.879E+01 -.105E-03 -.661E-02 0.103E-03
-.280E+03 -.138E+03 0.372E+02 0.336E+03 0.148E+03 -.478E+02 -.552E+02 -.104E+02 0.103E+02 0.312E-02 -.548E-02 0.654E-02
-.206E+03 -.469E+02 -.303E+03 0.227E+03 0.505E+02 0.354E+03 -.211E+02 -.365E+01 -.505E+02 0.413E-02 0.608E-02 0.299E-02
-.256E+03 0.110E+03 0.416E+03 0.286E+03 -.148E+03 -.443E+03 -.298E+02 0.387E+02 0.269E+02 0.475E-02 0.223E-02 0.131E-01
0.278E+03 -.168E+03 -.124E+03 -.309E+03 0.198E+03 0.161E+03 0.316E+02 -.296E+02 -.365E+02 -.783E-02 0.762E-02 0.493E-02
0.352E+03 -.837E+02 0.531E+03 -.380E+03 0.907E+02 -.579E+03 0.277E+02 -.708E+01 0.479E+02 -.794E-02 0.635E-02 0.175E-01
-.439E+02 0.272E+03 0.246E+03 0.465E+02 -.299E+03 -.293E+03 -.297E+01 0.266E+02 0.475E+02 0.785E-02 0.115E-01 0.196E-03
0.418E+03 -.596E+02 0.127E+03 -.469E+03 0.763E+02 -.118E+03 0.513E+02 -.170E+02 -.919E+01 -.714E-02 0.564E-02 0.148E-01
-.484E+03 0.135E+03 0.385E+03 0.536E+03 -.141E+03 -.399E+03 -.521E+02 0.593E+01 0.143E+02 0.119E-01 0.125E-01 0.964E-02
0.132E+03 -.602E+02 -.280E+02 -.143E+03 0.903E+02 0.672E+02 0.108E+02 -.299E+02 -.391E+02 0.285E-02 0.459E-02 0.732E-02
-.302E+02 -.417E+03 -.162E+03 0.370E+02 0.458E+03 0.164E+03 -.657E+01 -.415E+02 -.144E+01 -.547E-03 -.545E-02 -.431E-02
0.743E+02 0.164E+03 -.160E+03 -.107E+03 -.168E+03 0.184E+03 0.336E+02 0.350E+01 -.243E+02 -.136E-02 -.446E-02 -.218E-02
0.356E+02 -.325E+01 -.154E+02 -.419E+02 0.387E+00 0.148E+02 0.581E+01 0.315E+01 0.677E+00 0.926E-03 -.870E-03 0.205E-03
-.407E+02 -.402E+02 0.321E+02 0.440E+02 0.450E+02 -.326E+02 -.357E+01 -.480E+01 0.499E+00 0.184E-02 0.116E-02 0.666E-03
-----------------------------------------------------------------------------------------------
0.272E+02 -.570E+02 0.227E+01 -.526E-12 -.256E-12 -.149E-11 -.272E+02 0.570E+02 -.231E+01 0.317E-01 -.593E-01 0.318E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.51540 5.01291 7.06270 -0.240141 -0.176819 0.183652
2.35002 5.87488 7.61932 -0.196628 -0.150748 0.025476
2.64483 5.44654 1.03911 0.178935 0.385909 0.401893
2.47804 4.35625 4.79643 -0.151116 -0.007249 0.155075
3.52253 3.97116 5.83457 0.061882 -0.322164 0.344769
4.01560 1.54361 6.13286 -0.063383 0.161032 0.090313
0.41295 2.86447 6.88167 0.177926 -0.149226 -0.183535
1.12750 3.51584 5.07309 0.340191 -0.733723 -0.061205
7.51434 3.61353 8.81042 -0.005614 0.144779 -0.307148
7.96525 2.59784 7.62732 0.788261 -0.195111 -0.416569
7.53499 6.18364 7.55029 0.181563 0.030342 0.423071
6.92549 5.03078 8.40839 -0.077266 -0.118195 0.080176
6.89309 6.44377 4.81841 -0.409541 -0.006398 -0.163748
7.75706 5.81782 6.02298 -0.607861 -0.123408 0.140474
8.44996 8.37999 4.36204 -0.235590 -0.312135 -0.359851
6.98607 7.94657 4.46009 -0.002597 -0.175971 -0.097002
8.16050 1.49110 2.59847 0.047310 -0.063746 -0.653634
8.76233 0.69638 3.73222 0.216774 -0.004181 0.389658
3.91315 4.22975 8.10043 -0.617795 -0.206821 0.565029
4.38640 5.97971 6.74424 0.383891 0.314885 0.382968
2.34531 7.07777 6.98824 -0.347784 0.160027 0.010774
2.01458 4.26405 0.92293 -0.046013 -0.116515 0.087873
2.03345 6.15643 2.03615 0.110027 -0.090609 -0.364369
3.92347 5.20792 1.45308 -0.300251 0.188063 -0.114766
2.89301 3.98795 3.54232 -0.140728 0.027165 0.430872
2.37104 5.71139 4.77413 -0.387388 -0.125603 0.021355
4.76000 4.00561 5.27619 -0.155939 0.452227 0.073115
4.94584 1.71691 5.17875 -0.107633 -0.290631 0.091018
3.25075 0.49073 5.75980 -0.116924 0.410790 0.194364
4.59266 1.22385 7.31783 0.038297 -0.091939 -0.236638
0.97520 1.65066 6.92030 0.181332 0.032773 -0.362813
1.02739 3.61844 7.83837 0.226048 -0.144709 -0.245472
1.59031 2.33800 4.55663 -0.277806 0.417802 0.614799
0.21253 3.99210 4.20876 -0.225073 -0.001253 0.122803
6.44559 2.95991 0.33475 0.074752 0.273887 -0.158097
8.44072 3.75266 0.74996 0.231153 -0.026944 -0.165096
8.15246 1.40849 8.26624 0.033779 0.369883 -0.206514
6.96793 2.37725 6.76056 -0.223193 0.152465 -0.066613
6.68818 7.24930 7.58035 0.107067 -0.105857 0.363973
-0.34056 6.52561 8.17382 0.118227 0.438445 -0.258554
6.46680 5.61829 0.53108 0.212314 -0.377020 -0.550843
5.93378 4.63614 7.60131 -0.175727 -0.307010 0.172739
7.23828 5.69279 3.73777 0.331608 -0.034800 -0.265905
5.56270 6.27139 4.95952 0.339865 -0.009288 -0.085148
7.51026 4.48219 5.87392 0.185802 0.140896 -0.097105
0.02748 6.01936 5.80428 0.426550 -0.120894 -0.279217
-0.10436 8.44631 5.63960 0.114076 -0.089925 0.124813
0.09577 7.40572 3.69152 -0.158449 0.230400 -0.193513
6.26691 8.64995 5.36951 0.571370 0.064173 0.207189
6.35378 8.10979 3.26384 0.227714 -0.047269 -0.369097
8.23426 0.78306 1.43326 -0.325573 -0.271091 0.445067
6.88018 1.88530 2.85405 -0.013428 -0.235224 -0.138129
1.04167 0.55642 3.37715 0.013728 0.005893 -0.028773
8.50193 1.53598 4.79783 -0.126305 0.203286 0.086129
2.61958 6.22365 8.96244 0.192357 0.429923 0.279906
3.23654 2.68363 6.34540 0.397557 -0.040716 -0.084812
1.41196 5.37468 7.50707 -0.487699 0.284720 0.083806
8.82059 2.37523 2.51570 -0.286912 -0.046570 -0.078987
-----------------------------------------------------------------------------------
total drift: -0.000215 0.001602 -0.001626
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.4721284576 eV
energy without entropy= -316.4982131514 energy(sigma->0) = -316.48082336
d Force = 0.3198882E+00[ 0.162E+00, 0.478E+00] d Energy = 0.3204365E+00-0.548E-03
d Force = 0.1965562E+02[ 0.202E+02, 0.191E+02] d Ewald = 0.1968729E+02-0.317E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.320436 1 .order -0.319888 -0.477966 -0.161810
(g-gl).g = 0.990E+00 g.g = 0.100E+01 gl.gl = 0.101E+01
g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho =-0.283E-01
gamma = 0.98126
trial = 0.49007
opt step = 0.74090 (harmonic = 0.74090) maximal distance =0.12104160
next E = -316.512988 (d E = -0.36130)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1952060E+00 (-0.1191296E+02)
number of electron 337.9999982 magnetization
augmentation part 48.3798448 magnetization
free energy = -0.316276930143E+03 energy without entropy= -0.316300410976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2312799E+00 (-0.2667681E+00)
number of electron 337.9999982 magnetization
augmentation part 48.3921197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9032
0.9032
free energy = -0.316508210036E+03 energy without entropy= -0.316532406925E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.9546676E-03 (-0.3833243E-02)
number of electron 337.9999982 magnetization
augmentation part 48.3791450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5289
1.0126 2.0451
free energy = -0.316507255369E+03 energy without entropy= -0.316530841099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.3509179E-02 (-0.2837141E-02)
number of electron 337.9999982 magnetization
augmentation part 48.3747397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.3147 0.9125 0.6520
free energy = -0.316510764548E+03 energy without entropy= -0.316532815478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.4502129E-04 (-0.6187457E-03)
number of electron 337.9999982 magnetization
augmentation part 48.3753900 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.4380 0.8901 0.9030 0.9030
free energy = -0.316510719526E+03 energy without entropy= -0.316532566878E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.4540314E-03 (-0.2692624E-03)
number of electron 337.9999982 magnetization
augmentation part 48.3750302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.4455 1.0159 1.0159 0.9511 0.9511
free energy = -0.316510265495E+03 energy without entropy= -0.316531992100E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.3198463E-04 (-0.4672646E-04)
number of electron 337.9999982 magnetization
augmentation part 48.3764656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
2.4805 0.9600 0.9600 1.3777 1.1210 0.8081
free energy = -0.316510233510E+03 energy without entropy= -0.316531720885E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 8) ---------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) : 0.2378235E-04 (-0.3926003E-05)
number of electron 337.9999982 magnetization
augmentation part 48.3761178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3321
2.5038 2.0076 1.0094 1.0094 0.9895 0.9025 0.9025
free energy = -0.316510209728E+03 energy without entropy= -0.316531384331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 9) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) : 0.1911096E-04 (-0.2799749E-05)
number of electron 337.9999982 magnetization
augmentation part 48.3763711 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
2.8060 2.3276 0.9929 0.9929 1.4470 0.8687 0.8687 1.0260
free energy = -0.316510190617E+03 energy without entropy= -0.316530991855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 10) ---------------------------------------
eigenvalue-minimisations : 3225
total energy-change (2. order) : 0.1434865E-04 (-0.3428516E-05)
number of electron 337.9999982 magnetization
augmentation part 48.3761909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5701
3.9879 2.5015 1.6507 0.9939 0.9939 1.2047 0.9649 0.9649 0.8683
free energy = -0.316510176268E+03 energy without entropy= -0.316530536243E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 11) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) : 0.6897033E-05 (-0.3596739E-05)
number of electron 337.9999982 magnetization
augmentation part 48.3761909 magnetization
free energy = -0.316510169371E+03 energy without entropy= -0.316530134049E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3114 2 -57.4551 3 -60.5125 4 -58.7115 5 -58.3784
6 -60.7498 7 -58.9718 8 -58.8564 9 -59.0197 10 -58.9427
11 -59.1340 12 -58.8939 13 -58.8918 14 -59.2672 15 -58.7661
16 -58.8029 17 -57.8689 18 -58.5310 19 -81.3796 20 -81.5397
21 -80.9462 22 -81.6986 23 -81.0999 24 -81.0665 25 -81.6054
26 -81.6129 27 -81.5673 28 -81.5980 29 -81.4470 30 -81.3742
31 -81.8254 32 -82.2887 33 -81.6381 34 -82.0463 35 -81.5753
36 -82.0704 37 -81.4823 38 -81.7843 39 -81.9673 40 -82.1113
41 -81.5952 42 -81.9025 43 -81.6388 44 -81.6389 45 -82.1928
46 -82.3753 47 -81.7708 48 -81.5648 49 -81.7867 50 -81.6552
51 -80.9626 52 -81.1457 53 -81.4973 54 -81.7232 55 -77.2521
56 -77.4537 57 -38.4346 58 -38.0252
E-fermi : -2.1450 XC(G=0): -7.9338 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4231 2.00000
2 -28.1461 2.00000
3 -28.0595 2.00000
4 -27.9766 2.00000
5 -27.9672 2.00000
6 -27.8189 2.00000
7 -27.8026 2.00000
8 -27.6459 2.00000
9 -27.5866 2.00000
10 -27.4926 2.00000
11 -27.2935 2.00000
12 -27.2094 2.00000
13 -27.1265 2.00000
14 -27.0612 2.00000
15 -26.8777 2.00000
16 -26.4986 2.00000
17 -26.4208 2.00000
18 -26.3888 2.00000
19 -26.1991 2.00000
20 -26.1147 2.00000
21 -26.0881 2.00000
22 -26.0597 2.00000
23 -25.9406 2.00000
24 -25.8644 2.00000
25 -25.8499 2.00000
26 -25.7698 2.00000
27 -25.7468 2.00000
28 -25.7252 2.00000
29 -25.6542 2.00000
30 -25.6239 2.00000
31 -25.5961 2.00000
32 -25.5395 2.00000
33 -25.5305 2.00000
34 -25.5209 2.00000
35 -25.1752 2.00000
36 -25.0622 2.00000
37 -22.5237 2.00000
38 -22.3589 2.00000
39 -15.8931 2.00000
40 -15.8179 2.00000
41 -15.4821 2.00000
42 -15.0253 2.00000
43 -14.6155 2.00000
44 -14.5821 2.00000
45 -13.9107 2.00000
46 -13.6642 2.00000
47 -13.4032 2.00000
48 -13.0637 2.00000
49 -12.6842 2.00000
50 -12.3747 2.00000
51 -12.1100 2.00000
52 -11.8033 2.00000
53 -11.5347 2.00000
54 -11.3954 2.00000
55 -11.0737 2.00000
56 -11.0381 2.00000
57 -10.7465 2.00000
58 -10.5269 2.00000
59 -10.4442 2.00000
60 -10.3917 2.00000
61 -10.3627 2.00000
62 -10.2744 2.00000
63 -10.1662 2.00000
64 -10.0518 2.00000
65 -10.0107 2.00000
66 -9.9491 2.00000
67 -9.8487 2.00000
68 -9.8216 2.00000
69 -9.7328 2.00000
70 -9.6803 2.00000
71 -9.6155 2.00000
72 -9.5637 2.00000
73 -9.5377 2.00000
74 -9.4659 2.00000
75 -9.4077 2.00000
76 -9.3518 2.00000
77 -9.2912 2.00000
78 -9.2469 2.00000
79 -9.1682 2.00000
80 -9.1390 2.00000
81 -9.1065 2.00000
82 -9.0766 2.00000
83 -8.9654 2.00000
84 -8.8993 2.00000
85 -8.8581 2.00000
86 -8.6937 2.00000
87 -8.6313 2.00000
88 -8.5419 2.00000
89 -8.4761 2.00000
90 -8.1957 2.00000
91 -8.1800 2.00000
92 -8.0466 2.00000
93 -7.9324 2.00000
94 -7.3984 2.00000
95 -7.2766 2.00000
96 -7.1465 2.00000
97 -6.9107 2.00000
98 -6.7243 2.00000
99 -6.6816 2.00000
100 -6.5947 2.00000
101 -6.5141 2.00000
102 -6.4792 2.00000
103 -6.4555 2.00000
104 -6.4075 2.00000
105 -6.3373 2.00000
106 -6.2637 2.00000
107 -6.2445 2.00000
108 -6.1238 2.00000
109 -6.0860 2.00000
110 -5.9864 2.00000
111 -5.9406 2.00000
112 -5.9250 2.00000
113 -5.8900 2.00000
114 -5.8484 2.00000
115 -5.8016 2.00000
116 -5.7591 2.00000
117 -5.7274 2.00000
118 -5.6772 2.00000
119 -5.6336 2.00000
120 -5.5938 2.00000
121 -5.5603 2.00000
122 -5.5092 2.00000
123 -5.4728 2.00000
124 -5.4417 2.00000
125 -5.4185 2.00000
126 -5.3910 2.00000
127 -5.3535 2.00000
128 -5.3275 2.00000
129 -5.2573 2.00000
130 -5.2009 2.00000
131 -5.1775 2.00000
132 -5.1529 2.00000
133 -5.1254 2.00000
134 -5.0760 2.00000
135 -5.0275 2.00000
136 -4.9878 2.00000
137 -4.9763 2.00000
138 -4.9171 2.00000
139 -4.8867 2.00000
140 -4.8484 2.00000
141 -4.7879 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.204 13.570 0.001 0.004 0.010 -0.004 -0.013 -0.032
13.570 18.045 0.001 0.005 0.013 -0.005 -0.017 -0.042
0.001 0.001 -4.365 0.010 -0.006 8.552 -0.019 0.012
0.004 0.005 0.010 -4.362 -0.001 -0.019 8.547 0.003
0.010 0.013 -0.006 -0.001 -4.359 0.012 0.003 8.541
-0.004 -0.005 8.552 -0.019 0.012 -18.895 0.037 -0.023
-0.013 -0.017 -0.019 8.547 0.003 0.037 -18.886 -0.006
-0.032 -0.042 0.012 0.003 8.541 -0.023 -0.006 -18.874
total augmentation occupancy for first ion, spin component: 1
7.707 -3.662 0.170 0.211 0.380 0.035 0.047 0.091
-3.662 1.965 -0.114 -0.194 -0.379 -0.022 -0.033 -0.063
0.170 -0.114 1.507 0.089 -0.063 0.148 -0.016 0.009
0.211 -0.194 0.089 1.443 -0.079 -0.015 0.132 -0.006
0.380 -0.379 -0.063 -0.079 1.487 0.008 -0.006 0.127
0.035 -0.022 0.148 -0.015 0.008 0.018 -0.005 0.003
0.047 -0.033 -0.016 0.132 -0.006 -0.005 0.015 -0.001
0.091 -0.063 0.009 -0.006 0.127 0.003 -0.001 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -553.56158 -2867.25770 -4948.99964 66.40556 -253.24846 3.85915
Hartree 7879.29733 5715.60559 3750.00126 139.12073 -318.36070 -35.94734
E(xc) -1775.84834 -1775.45893 -1775.48453 -0.36327 0.58646 0.02606
Local -12527.34896 -8058.79584 -4002.52462 -225.34851 623.88845 50.59634
n-local -1553.38116 -1551.55884 -1548.97750 -2.60271 2.17631 0.13441
augment 646.54268 649.76572 646.92073 2.88587 -7.59759 -1.89816
Kinetic 7266.86041 7257.41899 7240.65598 27.29163 -46.81158 -11.38599
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.5581048 -24.3995233 -32.5268218 7.3893075 0.6328940 5.3844619
in kB -25.0696390 -52.9227977 -70.5509853 16.0274780 1.3727530 11.6789491
external PRESSURE = -49.5144740 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.971E+02 -.280E+02 -.147E+02 -.108E+03 0.268E+02 0.104E+02 0.979E+01 0.810E+00 0.439E+01 0.268E-03 -.204E-02 -.206E-02
0.672E+02 -.578E+02 -.742E+02 -.714E+02 0.479E+02 0.709E+02 0.448E+01 0.953E+01 0.319E+01 -.183E-02 -.193E-02 -.331E-02
-.231E+02 -.102E+03 -.604E+02 0.237E+02 0.103E+03 0.595E+02 -.251E+00 -.554E+00 0.133E+01 -.760E-03 -.294E-02 0.272E-02
-.430E+01 -.183E+01 0.572E+02 0.296E+01 -.340E+01 -.496E+02 0.118E+01 0.573E+01 -.716E+01 -.239E-02 -.299E-03 -.144E-02
0.360E+02 -.101E+02 0.300E+02 -.417E+02 0.162E+02 -.287E+02 0.599E+01 -.631E+01 -.757E+00 0.412E-03 0.244E-03 -.296E-02
0.176E+02 0.115E+03 -.313E+02 -.182E+02 -.113E+03 0.315E+02 0.504E+00 -.105E+01 -.365E-01 0.134E-02 -.669E-03 -.144E-02
0.351E+02 0.512E+01 0.277E+02 -.447E+02 -.139E+01 -.365E+02 0.943E+01 -.403E+01 0.847E+01 -.258E-02 -.851E-03 -.130E-02
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-.142E+02 0.890E+01 -.596E+02 0.145E+02 -.602E+01 0.499E+02 -.633E+00 -.263E+01 0.935E+01 -.693E-03 -.300E-02 0.855E-04
-.436E+02 0.219E+02 -.761E+02 0.498E+02 -.137E+02 0.773E+02 -.535E+01 -.839E+01 -.142E+01 0.222E-03 -.104E-02 -.157E-03
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0.110E+02 -.690E+02 0.546E+02 -.562E+01 0.751E+02 -.498E+02 -.574E+01 -.614E+01 -.495E+01 0.270E-02 -.301E-03 -.155E-02
0.534E+02 -.110E+03 -.123E+02 -.613E+02 0.118E+03 0.147E+02 0.739E+01 -.736E+01 -.223E+01 0.161E-02 -.615E-03 -.126E-02
0.208E+02 -.330E+02 0.125E+03 -.276E+02 0.383E+02 -.130E+03 0.675E+01 -.573E+01 0.381E+01 0.664E-03 0.174E-02 -.683E-03
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0.195E+02 0.589E+02 0.170E+03 -.273E+02 -.638E+02 -.176E+03 0.795E+01 0.436E+01 0.630E+01 -.647E-03 0.185E-02 -.520E-03
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0.714E+02 0.345E+03 -.144E+03 -.978E+02 -.396E+03 0.139E+03 0.263E+02 0.510E+02 0.452E+01 -.453E-02 -.487E-02 0.234E-02
0.735E+02 -.385E+03 -.130E+03 -.973E+02 0.413E+03 0.169E+03 0.239E+02 -.284E+02 -.396E+02 -.375E-02 -.542E-03 0.512E-02
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-.599E+02 -.420E+03 0.222E+03 0.557E+02 0.474E+03 -.226E+03 0.381E+01 -.548E+02 0.327E+01 -.375E-02 -.723E-03 -.299E-02
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-.122E+03 0.142E+03 0.409E+03 0.162E+03 -.135E+03 -.450E+03 -.397E+02 -.743E+01 0.418E+02 0.393E-02 0.234E-03 -.860E-03
0.103E+03 0.384E+03 0.110E+03 -.135E+03 -.428E+03 -.126E+03 0.317E+02 0.445E+02 0.159E+02 -.221E-02 0.176E-02 -.277E-02
-.334E+02 0.293E+03 -.524E+03 0.572E+02 -.307E+03 0.572E+03 -.239E+02 0.135E+02 -.486E+02 0.370E-02 0.238E-02 0.856E-04
-.202E+03 0.427E+03 -.237E+03 0.225E+03 -.480E+03 0.238E+03 -.235E+02 0.530E+02 -.165E+01 -.549E-02 0.134E-02 -.111E-03
-.152E+03 0.145E+02 -.306E+03 0.176E+03 0.113E+02 0.345E+03 -.243E+02 -.259E+02 -.391E+02 -.614E-02 -.464E-02 -.257E-02
-.207E+03 0.289E+03 0.297E+03 0.225E+03 -.336E+03 -.317E+03 -.182E+02 0.471E+02 0.204E+02 -.535E-02 0.781E-05 -.206E-02
0.151E+03 -.758E+02 0.396E+03 -.190E+03 0.960E+02 -.432E+03 0.383E+02 -.202E+02 0.358E+02 -.340E-02 -.104E-02 -.150E-02
0.376E+03 0.289E+03 -.345E+03 -.417E+03 -.315E+03 0.369E+03 0.417E+02 0.265E+02 -.236E+02 0.189E-02 -.337E-02 0.177E-02
-.185E+03 -.320E+02 -.364E+03 0.223E+03 0.389E+02 0.404E+03 -.375E+02 -.701E+01 -.408E+02 -.426E-02 -.382E-02 0.221E-02
-.326E+02 0.458E+03 -.272E+03 0.389E+02 -.507E+03 0.297E+03 -.627E+01 0.488E+02 -.258E+02 -.957E-03 0.762E-03 0.141E-02
0.218E+03 0.235E+03 0.823E+02 -.262E+03 -.246E+03 -.120E+03 0.432E+02 0.111E+02 0.372E+02 0.247E-02 -.362E-03 0.695E-03
0.220E+03 -.455E+03 -.289E+03 -.255E+03 0.499E+03 0.291E+03 0.347E+02 -.442E+02 -.192E+01 0.524E-02 0.177E-02 0.147E-02
-.237E+03 -.315E+03 -.389E+03 0.282E+03 0.332E+03 0.415E+03 -.451E+02 -.162E+02 -.265E+02 -.295E-02 0.868E-03 0.736E-03
0.120E+03 -.289E+03 -.462E+03 -.138E+03 0.311E+03 0.507E+03 0.183E+02 -.223E+02 -.456E+02 0.373E-02 -.114E-02 0.213E-02
0.159E+03 0.600E+02 -.928E+02 -.203E+03 -.776E+02 0.605E+02 0.437E+02 0.172E+02 0.325E+02 0.486E-02 -.344E-02 -.153E-02
0.426E+02 0.154E+03 0.522E+03 -.302E+02 -.185E+03 -.567E+03 -.120E+02 0.308E+02 0.448E+02 0.374E-02 -.167E-02 -.164E-02
0.350E+03 -.119E+03 0.245E+03 -.407E+03 0.111E+03 -.240E+03 0.567E+02 0.814E+01 -.503E+01 0.504E-02 -.111E-02 -.313E-02
0.693E+02 0.218E+03 0.161E+03 -.810E+02 -.270E+03 -.169E+03 0.119E+02 0.526E+02 0.857E+01 0.290E-02 -.269E-02 -.128E-02
-.277E+03 -.138E+03 0.389E+02 0.332E+03 0.148E+03 -.494E+02 -.550E+02 -.108E+02 0.102E+02 -.584E-03 -.912E-03 -.392E-02
-.206E+03 -.454E+02 -.299E+03 0.228E+03 0.487E+02 0.349E+03 -.218E+02 -.335E+01 -.505E+02 -.136E-02 0.284E-02 -.328E-03
-.253E+03 0.109E+03 0.411E+03 0.282E+03 -.146E+03 -.437E+03 -.294E+02 0.380E+02 0.263E+02 -.214E-02 0.160E-02 0.208E-03
0.278E+03 -.171E+03 -.122E+03 -.310E+03 0.202E+03 0.158E+03 0.321E+02 -.300E+02 -.364E+02 0.441E-02 0.215E-02 -.737E-03
0.352E+03 -.850E+02 0.528E+03 -.379E+03 0.916E+02 -.576E+03 0.277E+02 -.654E+01 0.476E+02 0.515E-02 0.201E-02 -.103E-02
-.391E+02 0.272E+03 0.241E+03 0.414E+02 -.299E+03 -.287E+03 -.265E+01 0.264E+02 0.465E+02 -.545E-03 0.293E-02 0.235E-02
0.418E+03 -.607E+02 0.121E+03 -.469E+03 0.782E+02 -.112E+03 0.512E+02 -.179E+02 -.846E+01 0.481E-02 -.854E-03 -.932E-03
-.487E+03 0.131E+03 0.384E+03 0.539E+03 -.137E+03 -.399E+03 -.521E+02 0.620E+01 0.148E+02 -.500E-02 0.151E-02 0.110E-02
0.133E+03 -.638E+02 -.295E+02 -.144E+03 0.945E+02 0.699E+02 0.110E+02 -.302E+02 -.400E+02 0.253E-03 0.172E-02 -.313E-03
-.332E+02 -.422E+03 -.167E+03 0.414E+02 0.464E+03 0.169E+03 -.802E+01 -.413E+02 -.170E+01 -.160E-02 -.200E-02 0.381E-03
0.698E+02 0.169E+03 -.170E+03 -.102E+03 -.173E+03 0.197E+03 0.323E+02 0.334E+01 -.264E+02 -.147E-02 -.100E-02 -.279E-02
0.367E+02 -.302E+01 -.158E+02 -.432E+02 -.291E-01 0.153E+02 0.583E+01 0.325E+01 0.614E+00 -.788E-03 -.676E-03 -.664E-03
-.415E+02 -.401E+02 0.317E+02 0.447E+02 0.447E+02 -.323E+02 -.356E+01 -.472E+01 0.576E+00 -.447E-03 -.342E-03 0.305E-03
-----------------------------------------------------------------------------------------------
0.278E+02 -.557E+02 0.480E+01 -.455E-12 0.110E-11 -.760E-12 -.278E+02 0.558E+02 -.477E+01 0.222E-02 -.363E-01 -.331E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.52117 5.02477 7.07346 -1.022609 -0.398847 0.092963
2.34125 5.88626 7.62860 0.238581 -0.374249 -0.115179
2.64297 5.45506 1.03808 0.291361 0.680869 0.386631
2.47743 4.34723 4.80675 -0.160181 0.497209 0.405591
3.51841 3.97498 5.84809 0.292145 -0.287619 0.491336
4.01291 1.55007 6.13987 -0.092174 0.263783 0.152869
0.43229 2.86195 6.88302 -0.119078 -0.293184 -0.376339
1.13266 3.50855 5.08605 0.360097 -0.678259 0.005333
7.53992 3.60693 8.80477 -0.349759 0.238618 -0.375437
7.97953 2.59180 7.61858 0.806901 -0.219635 -0.220418
7.52629 6.18205 7.54468 0.059790 -0.033824 0.449715
6.93245 5.02476 8.40813 -0.110107 -0.118768 0.208963
6.88422 6.44326 4.81829 -0.375565 -0.045297 -0.173760
7.74768 5.80849 6.01948 -0.581329 0.052146 0.177906
8.44785 8.38189 4.35394 -0.053370 -0.507588 -0.595711
6.98315 7.94821 4.45812 0.003629 -0.334131 -0.261568
8.15686 1.48498 2.58956 -0.082253 0.132912 -1.293177
8.75567 0.70257 3.71348 0.240190 -0.541883 0.564822
3.89682 4.24578 8.11654 -0.398006 -0.321075 0.669700
4.38557 5.97914 6.76102 0.767583 0.696168 0.246158
2.33335 7.07589 6.98434 -0.392493 0.378853 -0.027086
2.01603 4.28097 0.90801 -0.176617 -0.324599 0.132200
2.02542 6.16209 2.03753 0.152388 -0.136344 -0.441513
3.91999 5.21539 1.45867 -0.324122 0.202551 -0.088501
2.88313 3.99729 3.55522 -0.051780 -0.082770 0.203317
2.36936 5.71405 4.79658 -0.402515 -0.398319 -0.024598
4.76241 4.00156 5.29230 -0.282328 0.535432 0.071365
4.93062 1.73623 5.17160 -0.194859 -0.413299 0.219480
3.24183 0.50217 5.76167 -0.036432 0.470305 0.265350
4.60877 1.21642 7.31668 -0.075333 -0.060332 -0.432817
0.98040 1.64253 6.91579 0.271453 0.013022 -0.358960
1.03609 3.60847 7.84001 0.368068 -0.043724 -0.142505
1.60147 2.33317 4.57655 -0.282181 0.200653 0.517263
0.22216 3.98133 4.21817 -0.349394 0.014693 0.097228
6.47112 2.95048 0.33425 0.137928 0.295010 -0.191315
8.46228 3.75568 0.73963 0.339452 -0.052047 -0.081449
8.16358 1.40124 8.26448 0.049140 0.460021 -0.327566
6.97776 2.37383 6.75950 -0.202837 0.125282 -0.107021
6.66913 7.24185 7.56922 0.149407 -0.140465 0.372025
-0.35628 6.53355 8.16960 0.221067 0.493698 -0.255807
6.48581 5.60530 0.54567 0.264920 -0.409328 -0.712398
5.92999 4.62746 7.61816 -0.193845 -0.360696 0.196621
7.22803 5.69465 3.73610 0.360533 -0.070214 -0.284609
5.55295 6.27230 4.95624 0.325570 0.019754 -0.039831
7.49873 4.47361 5.87532 0.242211 0.190562 -0.147618
0.01916 6.01860 5.80235 0.350331 -0.206936 -0.289011
-0.09427 8.44652 5.62512 0.071822 -0.032661 0.106181
0.09860 7.39977 3.67921 -0.357230 0.465425 -0.052723
6.26267 8.65468 5.35632 0.505821 0.182488 0.355761
6.34735 8.10153 3.25900 0.297140 -0.023511 -0.334104
8.22568 0.76140 1.42119 -0.341794 -0.120122 0.723332
6.88058 1.89998 2.83137 0.016585 -0.313097 -0.069478
1.02983 0.56221 3.34875 0.176662 0.062261 0.019797
8.49902 1.53095 4.77627 -0.114989 0.495784 0.369746
2.63148 6.23725 8.96013 0.167668 0.491807 0.570117
3.23784 2.69797 6.38638 0.597261 -0.375486 -0.239645
1.41151 5.37778 7.52916 -0.667193 0.200162 0.059509
8.82478 2.36657 2.49241 -0.335329 -0.141162 -0.071131
-----------------------------------------------------------------------------------
total drift: -0.006412 -0.020007 -0.007605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.5101693714 eV
energy without entropy= -316.5301340492 energy(sigma->0) = -316.51682426
d Force = 0.3747099E-01[-0.787E-02, 0.828E-01] d Energy = 0.3804091E-01-0.570E-03
d Force = 0.1041786E+02[ 0.105E+02, 0.103E+02] d Ewald = 0.1042258E+02-0.471E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.7118965E+00 (-0.4990462E+02)
number of electron 337.9999995 magnetization
augmentation part 48.4113700 magnetization
free energy = -0.315798279794E+03 energy without entropy= -0.315817531133E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.1069302E+01 (-0.1239482E+01)
number of electron 337.9999994 magnetization
augmentation part 48.4528339 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8477
0.8477
free energy = -0.316867581707E+03 energy without entropy= -0.316891060483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.9437396E-02 (-0.1955195E-01)
number of electron 337.9999994 magnetization
augmentation part 48.4002247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4289
1.0135 1.8444
free energy = -0.316858144312E+03 energy without entropy= -0.316882084094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.1132041E-01 (-0.1327993E-01)
number of electron 337.9999994 magnetization
augmentation part 48.3814580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2846
2.2663 0.8292 0.7581
free energy = -0.316869464721E+03 energy without entropy= -0.316893138689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) :-0.2033175E-03 (-0.2200719E-02)
number of electron 337.9999994 magnetization
augmentation part 48.3830549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3259
2.4785 0.9717 0.9717 0.8817
free energy = -0.316869668038E+03 energy without entropy= -0.316893869389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1539577E-02 (-0.1310831E-02)
number of electron 337.9999994 magnetization
augmentation part 48.3826467 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3032
2.4486 1.0405 1.0405 0.9931 0.9931
free energy = -0.316868128461E+03 energy without entropy= -0.316892896592E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.2820470E-05 (-0.1878048E-03)
number of electron 337.9999994 magnetization
augmentation part 48.3871850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
2.4856 1.0495 1.0495 1.1562 1.1562 0.8123
free energy = -0.316868131282E+03 energy without entropy= -0.316893010008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 8) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.2807038E-04 (-0.1258335E-04)
number of electron 337.9999994 magnetization
augmentation part 48.3869877 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.5100 1.7585 1.0148 1.0148 1.0009 1.0028 1.0028
free energy = -0.316868103211E+03 energy without entropy= -0.316893087230E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 9) ---------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) : 0.1970836E-04 (-0.2162079E-05)
number of electron 337.9999994 magnetization
augmentation part 48.3870000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
2.6284 2.1767 1.0379 1.0379 1.0312 1.0312 0.9418 0.9418
free energy = -0.316868083503E+03 energy without entropy= -0.316893219912E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 10) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.9160522E-05 (-0.2352632E-05)
number of electron 337.9999994 magnetization
augmentation part 48.3870000 magnetization
free energy = -0.316868074342E+03 energy without entropy= -0.316893345965E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -81.0886 52 -81.0565 53 -81.5253 54 -81.7160 55 -77.2415
56 -77.6017 57 -38.4514 58 -37.9992
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.206 13.573 0.001 0.004 0.010 -0.002 -0.014 -0.029
13.573 18.049 0.001 0.006 0.013 -0.003 -0.018 -0.039
0.001 0.001 -4.367 0.009 -0.006 8.558 -0.018 0.011
0.004 0.006 0.009 -4.365 -0.001 -0.018 8.555 0.002
0.010 0.013 -0.006 -0.001 -4.362 0.011 0.002 8.548
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-0.014 -0.018 -0.018 8.555 0.002 0.035 -18.903 -0.006
-0.029 -0.039 0.011 0.002 8.548 -0.023 -0.006 -18.890
total augmentation occupancy for first ion, spin component: 1
7.455 -3.500 0.125 0.232 0.311 0.026 0.052 0.077
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0.125 -0.086 1.483 0.104 -0.084 0.143 -0.012 0.006
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0.077 -0.055 0.006 -0.006 0.123 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -593.88782 -2881.42481 -4899.28726 63.97890 -187.01688 -10.37361
Hartree 7843.64339 5696.89019 3800.07822 144.87307 -273.75162 -36.04986
E(xc) -1776.05301 -1775.61114 -1775.68648 -0.40319 0.65675 -0.03113
Local -12451.61986 -8023.72565 -4103.84762 -230.06257 516.17377 62.25107
n-local -1553.42433 -1552.19381 -1549.34744 -1.96948 1.71938 0.78776
augment 646.54142 649.71559 647.08061 2.83181 -7.61195 -1.88606
Kinetic 7266.97402 7257.49129 7242.86551 25.67917 -47.38803 -10.81312
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.9446978 -22.9768289 -32.2629588 4.9277064 2.7814188 3.8850350
in kB -25.9081630 -49.8369600 -69.9786639 10.6882420 6.0329238 8.4266777
external PRESSURE = -48.5745956 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.261E+02 -.625E+02 0.755E+01 -.782E-13 0.270E-12 -.803E-12 -.261E+02 0.624E+02 -.754E+01 0.224E-01 0.535E-01 -.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.50567 5.03727 7.09666 -0.296575 -0.042108 0.304899
2.33053 5.89848 7.64353 0.178673 0.133709 -0.040610
2.64699 5.48927 1.04618 -0.047867 0.049643 -0.077849
2.47207 4.34275 4.83724 -0.158871 0.508561 0.766973
3.51806 3.97488 5.88700 0.287534 0.062605 0.272295
4.00532 1.56942 6.15740 0.170313 -0.009085 0.083461
0.46653 2.84943 6.87583 -0.392716 -0.185896 -0.679667
1.15200 3.47680 5.11123 -0.394546 0.460872 0.393679
7.58019 3.60040 8.78405 -0.156545 0.184974 -0.263495
8.02815 2.57441 7.59597 0.010079 0.338510 -0.144402
7.51105 6.17809 7.54558 -0.108722 -0.168819 0.071393
6.94304 5.01003 8.41308 0.056566 -0.247794 -0.069818
6.85729 6.44109 4.81355 0.359987 -0.128668 -0.198076
7.71442 5.79183 6.01735 0.365958 0.386381 0.030053
8.44238 8.37231 4.32275 0.272866 -0.257754 -0.064994
6.97760 7.94266 4.44752 -0.002233 -0.251587 -0.324191
8.14770 1.47662 2.53865 -0.045129 -0.038940 -0.164517
8.74909 0.70039 3.69200 -0.277844 -0.248697 -0.029873
3.85492 4.26836 8.16511 -0.196927 -0.186269 0.280574
4.40397 5.99618 6.79984 0.028471 0.113092 0.362983
2.30002 7.08214 6.97612 -0.319109 0.162202 0.151894
2.01422 4.30520 0.88264 -0.052297 0.019433 0.258041
2.01388 6.16948 2.02870 -0.050195 0.161704 -0.007392
3.90481 5.23511 1.46716 0.132033 0.165138 0.167355
2.86271 4.01317 3.58544 0.153411 -0.230698 -0.085798
2.35562 5.70882 4.83929 -0.404792 -0.391592 -0.027372
4.75970 4.00769 5.32529 -0.280395 0.575382 0.120499
4.89614 1.76277 5.16350 -0.142075 -0.409254 0.211972
3.22365 0.53653 5.77220 -0.157532 0.318381 0.305813
4.63791 1.20049 7.30317 -0.133127 -0.019745 -0.375772
0.99753 1.62716 6.89773 0.460096 -0.261175 -0.274089
1.06247 3.58808 7.83946 0.485782 0.014390 -0.101863
1.61567 2.32905 4.62850 0.092806 -0.899119 -0.075261
0.23165 3.96091 4.23888 -0.197385 -0.156444 0.208007
6.52403 2.93995 0.32829 0.127809 0.201094 -0.201394
8.51277 3.76016 0.71757 0.158538 -0.052691 -0.206396
8.18634 1.39922 8.25256 0.224367 0.111074 -0.233763
6.99147 2.37048 6.75467 0.200612 0.075618 -0.033136
6.63622 7.22380 7.55742 0.109058 -0.096774 0.451770
-0.38088 6.56174 8.15478 0.339606 0.467898 -0.175279
6.52942 5.56956 0.55527 0.077222 -0.164508 -0.311464
5.91762 4.60131 7.65582 -0.191191 -0.363599 0.178675
7.21764 5.69642 3.72544 0.266916 -0.056481 -0.151525
5.54262 6.27457 4.94886 -0.314689 -0.069391 -0.006942
7.48278 4.46202 5.87418 0.148987 0.203489 -0.157515
0.01222 6.01174 5.79109 -0.508420 -0.328724 -0.112678
-0.07291 8.44607 5.59992 -0.176483 -0.066697 -0.210286
0.09476 7.40041 3.65407 -0.317241 0.308760 -0.182147
6.26767 8.66857 5.34012 0.491769 0.141841 0.262975
6.34268 8.08495 3.24092 0.286787 0.024762 -0.185463
8.20019 0.71643 1.41673 -0.354960 -0.291292 0.072420
6.88180 1.92017 2.78576 -0.086427 -0.332893 -0.071085
1.01157 0.57503 3.29440 0.474437 0.080713 0.277648
8.49041 1.53417 4.74425 -0.023058 0.457505 0.413008
2.65882 6.27635 8.97052 -0.018496 0.487107 0.096957
3.25592 2.71587 6.45927 0.569270 -0.428433 -0.400671
1.39324 5.38899 7.57339 -0.491459 0.206878 0.118965
8.82414 2.34617 2.44557 -0.232644 -0.036588 -0.217524
-----------------------------------------------------------------------------------
total drift: 0.007117 0.005510 0.002542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.8680743423 eV
energy without entropy= -316.8933459650 energy(sigma->0) = -316.87649822
d Force = 0.3570217E+00[ 0.187E+00, 0.527E+00] d Energy = 0.3579050E+00-0.883E-03
d Force = 0.4759619E+01[ 0.478E+01, 0.474E+01] d Ewald = 0.4781213E+01-0.216E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.357905 1 .order -0.357022 -0.526747 -0.187296
(g-gl).g = 0.899E+00 g.g = 0.100E+01 gl.gl = 0.100E+01
g(Force) = 0.100E+01 g(Stress)= 0.000E+00 ortho =-0.314E-01
gamma = 0.89669
trial = 0.54024
opt step = 0.83133 (harmonic = 0.83832) maximal distance =0.11217355
next E = -316.918672 (d E = -0.40850)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2332409E+00 (-0.1449458E+02)
number of electron 338.0000024 magnetization
augmentation part 48.3995481 magnetization
free energy = -0.316634842578E+03 energy without entropy= -0.316660076357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.2795833E+00 (-0.3279073E+00)
number of electron 338.0000024 magnetization
augmentation part 48.4089153 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
free energy = -0.316914425897E+03 energy without entropy= -0.316941255882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) : 0.3292720E-03 (-0.4951918E-02)
number of electron 338.0000024 magnetization
augmentation part 48.3942673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
1.0201 2.0183
free energy = -0.316914096625E+03 energy without entropy= -0.316940939202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.4379833E-02 (-0.3870719E-02)
number of electron 338.0000024 magnetization
augmentation part 48.3895890 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.3150 0.9004 0.6672
free energy = -0.316918476458E+03 energy without entropy= -0.316945277722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.3589502E-03 (-0.6777065E-03)
number of electron 338.0000024 magnetization
augmentation part 48.3900188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.4643 0.9257 0.9257 0.8896
free energy = -0.316918117508E+03 energy without entropy= -0.316945110889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.5260556E-03 (-0.3801405E-03)
number of electron 338.0000024 magnetization
augmentation part 48.3898778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.4501 1.0044 1.0044 0.9827 0.9827
free energy = -0.316917591452E+03 energy without entropy= -0.316944709363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.4151803E-05 (-0.5492959E-04)
number of electron 338.0000024 magnetization
augmentation part 48.3912332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.4959 0.9914 0.9914 1.2267 1.2267 0.8093
free energy = -0.316917595604E+03 energy without entropy= -0.316944748637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 8) ---------------------------------------
eigenvalue-minimisations : 2622
total energy-change (2. order) : 0.8073730E-05 (-0.2514255E-05)
number of electron 338.0000024 magnetization
augmentation part 48.3912332 magnetization
free energy = -0.316917587530E+03 energy without entropy= -0.316944782957E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3766 2 -57.5348 3 -60.5185 4 -58.7232 5 -58.4905
6 -60.7916 7 -58.9471 8 -58.8878 9 -58.8709 10 -58.8648
11 -59.1079 12 -58.8620 13 -58.9272 14 -59.1570 15 -58.7210
16 -58.8166 17 -57.7780 18 -58.4362 19 -81.3560 20 -81.3848
21 -80.9058 22 -81.4116 23 -81.3881 24 -81.2853 25 -81.7537
26 -81.6078 27 -81.6117 28 -81.5790 29 -81.5007 30 -81.3893
31 -81.8517 32 -82.2740 33 -82.1509 34 -81.7224 35 -81.5109
36 -81.8816 37 -81.6096 38 -81.5384 39 -81.9167 40 -82.1671
41 -81.7232 42 -81.8034 43 -81.5248 44 -81.8945 45 -82.2862
46 -81.9279 47 -81.4843 48 -81.6457 49 -81.8080 50 -81.6238
51 -81.1463 52 -81.0025 53 -81.5335 54 -81.7105 55 -77.2257
56 -77.6820 57 -38.4541 58 -37.9798
E-fermi : -2.2970 XC(G=0): -7.9321 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3722 2.00000
2 -28.2283 2.00000
3 -28.1451 2.00000
4 -28.1132 2.00000
5 -28.0331 2.00000
6 -27.9284 2.00000
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18 -26.2626 2.00000
19 -26.2104 2.00000
20 -26.0942 2.00000
21 -26.0354 2.00000
22 -26.0028 2.00000
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48 -13.0024 2.00000
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62 -10.2315 2.00000
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66 -9.8962 2.00000
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69 -9.7726 2.00000
70 -9.7110 2.00000
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72 -9.6059 2.00000
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77 -9.3144 2.00000
78 -9.2440 2.00000
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80 -9.1433 2.00000
81 -9.0554 2.00000
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84 -8.8720 2.00000
85 -8.8384 2.00000
86 -8.6956 2.00000
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88 -8.5536 2.00000
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91 -8.1777 2.00000
92 -8.1060 2.00000
93 -7.8810 2.00000
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95 -7.2464 2.00000
96 -7.1592 2.00000
97 -6.8963 2.00000
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99 -6.6861 2.00000
100 -6.6134 2.00000
101 -6.4987 2.00000
102 -6.4445 2.00000
103 -6.4142 2.00000
104 -6.4015 2.00000
105 -6.2905 2.00000
106 -6.2499 2.00000
107 -6.1809 2.00000
108 -6.1078 2.00000
109 -6.0540 2.00000
110 -5.9867 2.00000
111 -5.9465 2.00000
112 -5.9165 2.00000
113 -5.8504 2.00000
114 -5.8386 2.00000
115 -5.7878 2.00000
116 -5.7524 2.00000
117 -5.7425 2.00000
118 -5.6714 2.00000
119 -5.6465 2.00000
120 -5.5973 2.00000
121 -5.5282 2.00000
122 -5.5119 2.00000
123 -5.4692 2.00000
124 -5.4467 2.00000
125 -5.4374 2.00000
126 -5.3903 2.00000
127 -5.3436 2.00000
128 -5.3167 2.00000
129 -5.2944 2.00000
130 -5.2446 2.00000
131 -5.1869 2.00000
132 -5.1623 2.00000
133 -5.1178 2.00000
134 -5.0858 2.00000
135 -5.0520 2.00000
136 -5.0016 2.00000
137 -4.9821 2.00000
138 -4.9188 2.00000
139 -4.8962 2.00000
140 -4.8280 2.00000
141 -4.7841 2.00000
142 -4.7635 2.00000
143 -4.7403 2.00000
144 -4.6891 2.00000
145 -4.6860 2.00000
146 -4.5798 2.00000
147 -4.5444 2.00000
148 -4.5188 2.00000
149 -4.4988 2.00000
150 -4.4612 2.00000
151 -4.4243 2.00000
152 -4.3744 2.00000
153 -4.3002 2.00000
154 -4.2663 2.00000
155 -4.2343 2.00000
156 -4.2049 2.00000
157 -4.1279 2.00000
158 -4.1049 2.00000
159 -4.0481 2.00000
160 -3.9894 2.00000
161 -3.8833 2.00000
162 -3.6323 2.00000
163 -3.5373 2.00000
164 -3.3142 2.00000
165 -3.0950 2.00000
166 -2.9426 2.00005
167 -2.7826 2.00318
168 -2.5400 2.07089
169 -2.4498 1.96044
170 2.4052 -0.00000
171 3.6420 0.00000
172 3.9472 0.00000
173 4.2594 0.00000
174 4.4088 0.00000
175 4.6187 0.00000
176 4.7045 0.00000
177 5.0688 0.00000
178 5.1374 0.00000
179 5.3466 0.00000
180 5.4481 0.00000
181 5.5688 0.00000
182 5.6914 0.00000
183 5.8334 0.00000
184 6.0535 0.00000
185 6.2979 0.00000
186 6.4035 0.00000
187 6.6883 0.00000
188 6.7338 0.00000
189 6.9262 0.00000
190 6.9924 0.00000
191 7.1171 0.00000
192 7.2278 0.00000
193 7.3751 0.00000
194 7.4413 0.00000
195 7.5593 0.00000
196 7.6600 0.00000
197 7.6899 0.00000
198 7.8493 0.00000
199 7.9193 0.00000
200 7.9865 0.00000
201 8.1458 0.00000
202 8.1972 0.00000
203 8.2138 0.00000
204 8.4101 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3386 2.00000
2 -28.2798 2.00000
3 -28.1413 2.00000
4 -28.1042 2.00000
5 -28.0355 2.00000
6 -27.9288 2.00000
7 -27.7052 2.00000
8 -27.6044 2.00000
9 -27.5471 2.00000
10 -27.4373 2.00000
11 -27.2754 2.00000
12 -27.1572 2.00000
13 -27.1218 2.00000
14 -26.9851 2.00000
15 -26.8730 2.00000
16 -26.5314 2.00000
17 -26.5158 2.00000
18 -26.2630 2.00000
19 -26.2097 2.00000
20 -26.0935 2.00000
21 -26.0357 2.00000
22 -26.0169 2.00000
23 -26.0021 2.00000
24 -25.9091 2.00000
25 -25.8774 2.00000
26 -25.7212 2.00000
27 -25.6696 2.00000
28 -25.6613 2.00000
29 -25.6422 2.00000
30 -25.6170 2.00000
31 -25.6062 2.00000
32 -25.5535 2.00000
33 -25.5501 2.00000
34 -25.5082 2.00000
35 -25.4491 2.00000
36 -25.1562 2.00000
37 -22.7982 2.00000
38 -22.2958 2.00000
39 -15.9024 2.00000
40 -15.8133 2.00000
41 -15.4130 2.00000
42 -14.9072 2.00000
43 -14.6081 2.00000
44 -14.4652 2.00000
45 -13.8459 2.00000
46 -13.7477 2.00000
47 -13.3981 2.00000
48 -13.0016 2.00000
49 -12.6825 2.00000
50 -12.3607 2.00000
51 -12.1315 2.00000
52 -11.7686 2.00000
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54 -11.4285 2.00000
55 -11.0751 2.00000
56 -10.9951 2.00000
57 -10.7236 2.00000
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60 -10.3675 2.00000
61 -10.3070 2.00000
62 -10.2456 2.00000
63 -10.2118 2.00000
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78 -9.2119 2.00000
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95 -7.3217 2.00000
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100 -6.6212 2.00000
101 -6.5426 2.00000
102 -6.4564 2.00000
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109 -6.0261 2.00000
110 -6.0065 2.00000
111 -5.9914 2.00000
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115 -5.8011 2.00000
116 -5.7363 2.00000
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130 -5.2740 2.00000
131 -5.1957 2.00000
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133 -5.1179 2.00000
134 -5.0689 2.00000
135 -5.0345 2.00000
136 -5.0302 2.00000
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139 -4.8987 2.00000
140 -4.8426 2.00000
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147 -4.5296 2.00000
148 -4.5278 2.00000
149 -4.5070 2.00000
150 -4.4647 2.00000
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152 -4.3424 2.00000
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154 -4.2794 2.00000
155 -4.2595 2.00000
156 -4.2252 2.00000
157 -4.2108 2.00000
158 -4.1128 2.00000
159 -3.9873 2.00000
160 -3.9307 2.00000
161 -3.8613 2.00000
162 -3.6315 2.00000
163 -3.5500 2.00000
164 -3.2901 2.00000
165 -3.1267 2.00000
166 -2.9593 2.00003
167 -2.7766 2.00361
168 -2.5371 2.07073
169 -2.4627 1.99394
170 2.4111 -0.00000
171 3.5972 0.00000
172 3.9469 0.00000
173 4.2989 0.00000
174 4.4505 0.00000
175 4.5633 0.00000
176 4.6847 0.00000
177 5.0272 0.00000
178 5.1784 0.00000
179 5.3566 0.00000
180 5.4619 0.00000
181 5.6131 0.00000
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203 8.3185 0.00000
204 8.3603 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3569 2.00000
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3 -28.1449 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -615.31597 -2887.77034 -4874.06723 63.49280 -151.64126 -19.29608
Hartree 7824.47345 5687.59196 3826.09965 148.56873 -249.69987 -36.79966
E(xc) -1776.14679 -1775.67577 -1775.78087 -0.42457 0.69236 -0.06358
Local -12411.09122 -8006.84788 -4155.95928 -233.95308 458.33604 70.36673
n-local -1553.35818 -1552.49492 -1549.47181 -1.60430 1.46906 1.14338
augment 646.51686 649.67570 647.16399 2.79506 -7.61416 -1.87393
Kinetic 7266.94286 7257.52394 7244.00252 24.73911 -47.58117 -10.49439
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0974974 -22.1158002 -32.1315326 3.6137591 3.9610085 2.9824663
in kB -26.2395868 -47.9693805 -69.6935992 7.8382777 8.5914651 6.4689978
external PRESSURE = -47.9675222 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.144E+03 0.158E+02 -.307E+03 0.169E+03 0.103E+02 0.348E+03 -.242E+02 -.260E+02 -.403E+02 0.214E-01 -.694E-03 -.798E-03
-.206E+03 0.310E+03 0.310E+03 0.226E+03 -.364E+03 -.333E+03 -.203E+02 0.524E+02 0.216E+02 0.212E-01 0.936E-03 0.794E-02
0.155E+03 -.777E+02 0.398E+03 -.191E+03 0.976E+02 -.432E+03 0.368E+02 -.201E+02 0.340E+02 0.185E-01 0.246E-03 0.661E-02
0.376E+03 0.287E+03 -.343E+03 -.417E+03 -.313E+03 0.367E+03 0.411E+02 0.267E+02 -.245E+02 -.568E-02 0.159E-02 -.369E-02
-.183E+03 -.302E+02 -.368E+03 0.221E+03 0.376E+02 0.407E+03 -.373E+02 -.745E+01 -.394E+02 0.181E-01 0.466E-02 -.581E-02
-.297E+02 0.464E+03 -.273E+03 0.345E+02 -.514E+03 0.301E+03 -.451E+01 0.499E+02 -.277E+02 0.793E-02 -.188E-02 -.425E-02
0.223E+03 0.235E+03 0.845E+02 -.266E+03 -.245E+03 -.118E+03 0.434E+02 0.958E+01 0.337E+02 -.760E-02 -.276E-03 -.209E-02
0.221E+03 -.456E+03 -.279E+03 -.256E+03 0.499E+03 0.281E+03 0.357E+02 -.431E+02 -.937E+00 -.152E-01 -.302E-02 -.204E-02
-.235E+03 -.322E+03 -.379E+03 0.281E+03 0.341E+03 0.404E+03 -.457E+02 -.188E+02 -.258E+02 0.351E-02 0.401E-02 -.512E-03
0.120E+03 -.282E+03 -.472E+03 -.137E+03 0.304E+03 0.520E+03 0.171E+02 -.221E+02 -.485E+02 -.926E-02 0.848E-03 0.127E-02
0.167E+03 0.729E+02 -.102E+03 -.212E+03 -.911E+02 0.720E+02 0.447E+02 0.178E+02 0.299E+02 -.192E-01 -.591E-03 0.263E-02
0.387E+02 0.159E+03 0.511E+03 -.256E+02 -.189E+03 -.555E+03 -.129E+02 0.297E+02 0.439E+02 -.122E-01 0.397E-02 -.786E-03
0.361E+03 -.117E+03 0.243E+03 -.421E+03 0.108E+03 -.237E+03 0.595E+02 0.826E+01 -.547E+01 -.208E-01 -.870E-03 -.514E-02
0.712E+02 0.214E+03 0.166E+03 -.820E+02 -.269E+03 -.175E+03 0.109E+02 0.546E+02 0.874E+01 -.801E-02 0.162E-03 -.200E-02
-.255E+03 -.136E+03 0.443E+02 0.304E+03 0.146E+03 -.542E+02 -.506E+02 -.103E+02 0.994E+01 0.821E-02 -.264E-02 -.192E-02
-.203E+03 -.408E+02 -.280E+03 0.225E+03 0.439E+02 0.327E+03 -.222E+02 -.323E+01 -.475E+02 0.112E-01 -.103E-02 -.715E-02
-.253E+03 0.116E+03 0.402E+03 0.283E+03 -.155E+03 -.429E+03 -.304E+02 0.391E+02 0.266E+02 0.121E-01 -.118E-02 -.767E-02
0.276E+03 -.176E+03 -.114E+03 -.306E+03 0.207E+03 0.150E+03 0.311E+02 -.313E+02 -.362E+02 -.149E-01 -.399E-03 -.536E-02
0.355E+03 -.888E+02 0.517E+03 -.381E+03 0.946E+02 -.564E+03 0.268E+02 -.571E+01 0.473E+02 -.178E-01 -.719E-02 -.334E-02
-.219E+02 0.279E+03 0.249E+03 0.234E+02 -.310E+03 -.296E+03 -.189E+01 0.313E+02 0.467E+02 0.245E-02 -.154E-01 -.279E-02
0.420E+03 -.648E+02 0.969E+02 -.470E+03 0.841E+02 -.881E+02 0.500E+02 -.196E+02 -.894E+01 -.126E-01 -.620E-03 -.232E-02
-.492E+03 0.116E+03 0.378E+03 0.544E+03 -.122E+03 -.395E+03 -.514E+02 0.553E+01 0.175E+02 0.155E-01 -.285E-02 -.795E-02
0.141E+03 -.657E+02 -.192E+02 -.153E+03 0.975E+02 0.595E+02 0.120E+02 -.313E+02 -.399E+02 0.660E-02 -.410E-02 -.566E-02
-.428E+02 -.442E+03 -.161E+03 0.536E+02 0.483E+03 0.161E+03 -.110E+02 -.414E+02 -.521E+00 0.807E-02 0.353E-02 0.470E-02
0.568E+02 0.172E+03 -.198E+03 -.860E+02 -.175E+03 0.229E+03 0.297E+02 0.263E+01 -.317E+02 0.458E-02 0.387E-02 0.650E-02
0.387E+02 -.463E+01 -.182E+02 -.449E+02 0.171E+01 0.180E+02 0.576E+01 0.314E+01 0.341E+00 0.236E-02 0.223E-03 0.290E-03
-.441E+02 -.404E+02 0.284E+02 0.476E+02 0.452E+02 -.292E+02 -.371E+01 -.475E+01 0.492E+00 0.205E-02 -.356E-04 0.115E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.661E+02 0.916E+01 0.618E-12 0.654E-12 0.551E-12 -.251E+02 0.661E+02 -.912E+01 0.446E-01 0.192E-01 -.416E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.49732 5.04401 7.10916 0.053776 0.122963 0.435799
2.32475 5.90507 7.65157 0.151626 0.394075 -0.010808
2.64915 5.50771 1.05055 -0.221112 -0.267397 -0.367851
2.46918 4.34034 4.85366 -0.154213 0.526087 0.951820
3.51788 3.97482 5.90796 0.289996 0.254494 0.181697
4.00123 1.57984 6.16684 0.319432 -0.158443 0.058347
0.48498 2.84269 6.87195 -0.528520 -0.131878 -0.814951
1.16242 3.45969 5.12480 -0.837192 1.175191 0.632985
7.60190 3.59688 8.77289 -0.063483 0.163036 -0.201914
8.05434 2.56504 7.58379 -0.440151 0.634639 -0.093246
7.50284 6.17596 7.54606 -0.201389 -0.236706 -0.122545
6.94874 5.00209 8.41575 0.131605 -0.317236 -0.235559
6.84279 6.43993 4.81099 0.782324 -0.164641 -0.212289
7.69650 5.78285 6.01620 0.814726 0.564087 -0.037887
8.43943 8.36715 4.30595 0.439069 -0.112291 0.203669
6.97460 7.93967 4.44181 -0.004130 -0.206755 -0.357256
8.14276 1.47211 2.51121 -0.035675 -0.098474 0.440453
8.74553 0.69922 3.68043 -0.548695 -0.109595 -0.343626
3.83234 4.28053 8.19128 -0.076433 -0.120953 0.055588
4.41388 6.00537 6.82075 -0.343325 -0.174190 0.404930
2.28206 7.08551 6.97169 -0.281139 0.045350 0.258129
2.01324 4.31825 0.86897 0.001101 0.194824 0.336172
2.00766 6.17347 2.02394 -0.179205 0.327935 0.240606
3.89664 5.24574 1.47174 0.389730 0.135858 0.317537
2.85171 4.02172 3.60172 0.260971 -0.307890 -0.245954
2.34822 5.70600 4.86230 -0.405572 -0.398162 -0.027216
4.75825 4.01100 5.34306 -0.281553 0.597133 0.147261
4.87756 1.77706 5.15914 -0.126761 -0.403257 0.224681
3.21386 0.55505 5.77787 -0.212978 0.243971 0.336984
4.65361 1.19191 7.29589 -0.181928 0.015826 -0.377285
1.00676 1.61888 6.88799 0.560072 -0.406763 -0.224802
1.07669 3.57709 7.83916 0.542412 0.043607 -0.086780
1.62332 2.32684 4.65649 0.336167 -1.578516 -0.442318
0.23676 3.94991 4.25004 -0.121331 -0.243846 0.263502
6.55254 2.93428 0.32508 0.129091 0.149870 -0.212698
8.53998 3.76257 0.70568 0.056583 -0.052456 -0.275420
8.19861 1.39813 8.24614 0.318661 -0.079415 -0.181944
6.99885 2.36868 6.75207 0.418932 0.046107 -0.000540
6.61849 7.21408 7.55106 0.098898 -0.076298 0.494418
-0.39414 6.57693 8.14680 0.391471 0.452280 -0.136327
6.55292 5.55029 0.56045 -0.016412 -0.033592 -0.090895
5.91096 4.58722 7.67611 -0.170017 -0.355275 0.179435
7.21204 5.69737 3.71970 0.216757 -0.051369 -0.080555
5.53705 6.27579 4.94489 -0.683445 -0.118132 0.011524
7.47418 4.45577 5.87357 0.099590 0.203288 -0.165835
0.00847 6.00804 5.78503 -0.903808 -0.385636 -0.028093
-0.06139 8.44583 5.58634 -0.305023 -0.083791 -0.359411
0.09269 7.40075 3.64052 -0.291720 0.218297 -0.254717
6.27036 8.67606 5.33139 0.489558 0.116570 0.209211
6.34016 8.07603 3.23119 0.281439 0.050912 -0.104739
8.18646 0.69220 1.41433 -0.369708 -0.394627 -0.276491
6.88245 1.93106 2.76118 -0.134179 -0.345183 -0.074827
1.00173 0.58194 3.26512 0.636713 0.077706 0.415247
8.48578 1.53590 4.72700 0.030417 0.443972 0.446925
2.67355 6.29742 8.97611 -0.136638 0.469146 -0.140480
3.26566 2.72552 6.49855 0.581172 -0.488631 -0.508011
1.38340 5.39503 7.59722 -0.387626 0.220868 0.147286
8.82380 2.33517 2.42033 -0.178929 0.013304 -0.300935
-----------------------------------------------------------------------------------
total drift: 0.001731 -0.001821 0.001265
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -316.9175875303 eV
energy without entropy= -316.9447829574 energy(sigma->0) = -316.92665267
d Force = 0.4975353E-01[-0.141E-02, 0.101E+00] d Energy = 0.4951319E-01 0.240E-03
d Force = 0.2549520E+01[ 0.252E+01, 0.258E+01] d Ewald = 0.2553594E+01-0.407E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8170940E+00 (-0.5262132E+02)
number of electron 338.0000025 magnetization
augmentation part 48.3939265 magnetization
free energy = -0.316100501608E+03 energy without entropy= -0.316117526963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1168210E+01 (-0.1345882E+01)
number of electron 338.0000025 magnetization
augmentation part 48.4407120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
0.8442
free energy = -0.317268711142E+03 energy without entropy= -0.317289801037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) : 0.1453470E-01 (-0.2015599E-01)
number of electron 338.0000025 magnetization
augmentation part 48.3770251 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
0.9979 1.8608
free energy = -0.317254176439E+03 energy without entropy= -0.317273581709E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1100610E-01 (-0.1377360E-01)
number of electron 338.0000025 magnetization
augmentation part 48.3517853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2808
2.2543 0.7941 0.7941
free energy = -0.317265182542E+03 energy without entropy= -0.317280929263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.7337293E-03 (-0.2676116E-02)
number of electron 338.0000025 magnetization
augmentation part 48.3547831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3243
2.4638 0.9776 0.9776 0.8781
free energy = -0.317265916271E+03 energy without entropy= -0.317281378345E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1516845E-02 (-0.1290276E-02)
number of electron 338.0000025 magnetization
augmentation part 48.3558248 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2905
2.4387 1.0134 1.0134 0.9936 0.9936
free energy = -0.317264399426E+03 energy without entropy= -0.317279892328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.4742049E-04 (-0.1793155E-03)
number of electron 338.0000025 magnetization
augmentation part 48.3607619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.4581 1.0677 1.0677 1.1270 1.1270 0.8261
free energy = -0.317264352006E+03 energy without entropy= -0.317279658077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3582398E-04 (-0.1698663E-04)
number of electron 338.0000025 magnetization
augmentation part 48.3605649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
2.4847 1.7592 1.0170 1.0170 1.0138 1.0136 1.0136
free energy = -0.317264316182E+03 energy without entropy= -0.317279379016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 3306
total energy-change (2. order) : 0.1972803E-04 (-0.4142545E-05)
number of electron 338.0000025 magnetization
augmentation part 48.3604639 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3515
2.6024 2.1864 1.0486 1.0486 1.0059 1.0059 0.9572 0.9572
free energy = -0.317264296454E+03 energy without entropy= -0.317279112579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) : 0.1033408E-05 (-0.3800163E-05)
number of electron 338.0000025 magnetization
augmentation part 48.3604639 magnetization
free energy = -0.317264295420E+03 energy without entropy= -0.317278954841E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3271 2 -57.4938 3 -60.4388 4 -58.8167 5 -58.5184
6 -60.7171 7 -59.0718 8 -59.0074 9 -58.9320 10 -58.9883
11 -59.1497 12 -58.9435 13 -58.9596 14 -59.2352 15 -58.7759
16 -58.8283 17 -57.8100 18 -58.4132 19 -81.3000 20 -81.2894
21 -80.9071 22 -81.3818 23 -81.3330 24 -81.2037 25 -81.5396
26 -81.8829 27 -81.6790 28 -81.5411 29 -81.3775 30 -81.4169
31 -81.8197 32 -82.1577 33 -81.7900 34 -81.9120 35 -81.5847
36 -81.8584 37 -81.6233 38 -81.6287 39 -81.9377 40 -82.1000
41 -81.7929 42 -81.8098 43 -81.6306 44 -81.7767 45 -82.3000
46 -82.1297 47 -81.5080 48 -81.8071 49 -81.7569 50 -81.6871
51 -81.1461 52 -81.0093 53 -81.3995 54 -81.6208 55 -77.0868
56 -77.6372 57 -38.2399 58 -38.0357
E-fermi : -2.2437 XC(G=0): -7.9311 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3544 2.00000
2 -28.2731 2.00000
3 -28.0577 2.00000
4 -27.9929 2.00000
5 -27.9604 2.00000
6 -27.7994 2.00000
7 -27.7249 2.00000
8 -27.5754 2.00000
9 -27.5052 2.00000
10 -27.3093 2.00000
11 -27.3046 2.00000
12 -27.1294 2.00000
13 -27.0390 2.00000
14 -26.9499 2.00000
15 -26.8879 2.00000
16 -26.6378 2.00000
17 -26.4732 2.00000
18 -26.3236 2.00000
19 -26.1628 2.00000
20 -26.0676 2.00000
21 -26.0319 2.00000
22 -25.9797 2.00000
23 -25.9289 2.00000
24 -25.9047 2.00000
25 -25.8203 2.00000
26 -25.7648 2.00000
27 -25.6724 2.00000
28 -25.6679 2.00000
29 -25.6277 2.00000
30 -25.5962 2.00000
31 -25.5722 2.00000
32 -25.5512 2.00000
33 -25.5034 2.00000
34 -25.4765 2.00000
35 -25.4213 2.00000
36 -25.1402 2.00000
37 -22.8082 2.00000
38 -22.1412 2.00000
39 -15.9392 2.00000
40 -15.8258 2.00000
41 -15.4753 2.00000
42 -14.9678 2.00000
43 -14.5909 2.00000
44 -14.5032 2.00000
45 -13.8962 2.00000
46 -13.7982 2.00000
47 -13.4501 2.00000
48 -13.0370 2.00000
49 -12.6221 2.00000
50 -12.4256 2.00000
51 -12.0899 2.00000
52 -11.7942 2.00000
53 -11.5211 2.00000
54 -11.3672 2.00000
55 -11.0493 2.00000
56 -11.0060 2.00000
57 -10.7230 2.00000
58 -10.5562 2.00000
59 -10.4747 2.00000
60 -10.4279 2.00000
61 -10.3193 2.00000
62 -10.2172 2.00000
63 -10.1611 2.00000
64 -10.0855 2.00000
65 -9.9566 2.00000
66 -9.8896 2.00000
67 -9.8565 2.00000
68 -9.8034 2.00000
69 -9.7723 2.00000
70 -9.6827 2.00000
71 -9.6529 2.00000
72 -9.5641 2.00000
73 -9.5552 2.00000
74 -9.4775 2.00000
75 -9.3734 2.00000
76 -9.3506 2.00000
77 -9.3052 2.00000
78 -9.2252 2.00000
79 -9.1411 2.00000
80 -9.1153 2.00000
81 -9.0343 2.00000
82 -9.0040 2.00000
83 -8.9199 2.00000
84 -8.8726 2.00000
85 -8.8557 2.00000
86 -8.7046 2.00000
87 -8.6113 2.00000
88 -8.5648 2.00000
89 -8.4864 2.00000
90 -8.2272 2.00000
91 -8.1482 2.00000
92 -8.0853 2.00000
93 -7.8063 2.00000
94 -7.3767 2.00000
95 -7.2508 2.00000
96 -7.0997 2.00000
97 -6.8905 2.00000
98 -6.7237 2.00000
99 -6.6469 2.00000
100 -6.6012 2.00000
101 -6.4850 2.00000
102 -6.4601 2.00000
103 -6.4488 2.00000
104 -6.4042 2.00000
105 -6.3087 2.00000
106 -6.2364 2.00000
107 -6.1918 2.00000
108 -6.1115 2.00000
109 -6.0409 2.00000
110 -5.9955 2.00000
111 -5.9472 2.00000
112 -5.9031 2.00000
113 -5.8416 2.00000
114 -5.8273 2.00000
115 -5.8246 2.00000
116 -5.7573 2.00000
117 -5.7379 2.00000
118 -5.6755 2.00000
119 -5.6512 2.00000
120 -5.5997 2.00000
121 -5.5577 2.00000
122 -5.5249 2.00000
123 -5.4939 2.00000
124 -5.4582 2.00000
125 -5.4315 2.00000
126 -5.3679 2.00000
127 -5.3195 2.00000
128 -5.3032 2.00000
129 -5.2847 2.00000
130 -5.1968 2.00000
131 -5.1896 2.00000
132 -5.1396 2.00000
133 -5.1270 2.00000
134 -5.0906 2.00000
135 -5.0237 2.00000
136 -4.9944 2.00000
137 -4.9727 2.00000
138 -4.9112 2.00000
139 -4.9062 2.00000
140 -4.8361 2.00000
141 -4.7931 2.00000
142 -4.7561 2.00000
143 -4.7404 2.00000
144 -4.7043 2.00000
145 -4.6224 2.00000
146 -4.5686 2.00000
147 -4.5462 2.00000
148 -4.5213 2.00000
149 -4.4941 2.00000
150 -4.4122 2.00000
151 -4.4108 2.00000
152 -4.3442 2.00000
153 -4.2900 2.00000
154 -4.2578 2.00000
155 -4.2325 2.00000
156 -4.1933 2.00000
157 -4.1604 2.00000
158 -4.1012 2.00000
159 -4.0706 2.00000
160 -4.0126 2.00000
161 -3.8490 2.00000
162 -3.6919 2.00000
163 -3.4853 2.00000
164 -3.3855 2.00000
165 -3.1242 2.00000
166 -3.0197 2.00000
167 -2.8262 2.00030
168 -2.6695 2.01031
169 -2.4134 2.00283
170 2.4969 -0.00000
171 3.5826 0.00000
172 3.9452 0.00000
173 4.2067 0.00000
174 4.3747 0.00000
175 4.5360 0.00000
176 4.6307 0.00000
177 4.9481 0.00000
178 5.0485 0.00000
179 5.2373 0.00000
180 5.4038 0.00000
181 5.4963 0.00000
182 5.5716 0.00000
183 5.7365 0.00000
184 5.9595 0.00000
185 6.2703 0.00000
186 6.3314 0.00000
187 6.6348 0.00000
188 6.7391 0.00000
189 6.8838 0.00000
190 6.9560 0.00000
191 7.0899 0.00000
192 7.1599 0.00000
193 7.3988 0.00000
194 7.4678 0.00000
195 7.5426 0.00000
196 7.6098 0.00000
197 7.6755 0.00000
198 7.8430 0.00000
199 7.9528 0.00000
200 8.0137 0.00000
201 8.0819 0.00000
202 8.1621 0.00000
203 8.2427 0.00000
204 8.3766 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3222 2.00000
2 -28.3027 2.00000
3 -28.0626 2.00000
4 -28.0072 2.00000
5 -27.9582 2.00000
6 -27.8051 2.00000
7 -27.7182 2.00000
8 -27.5503 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.204 13.569 0.000 0.005 0.009 -0.001 -0.015 -0.027
13.569 18.044 0.000 0.006 0.012 -0.002 -0.019 -0.035
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -650.70393 -2883.03454 -4871.70618 60.66825 -95.12214 -13.01562
Hartree 7790.25153 5691.60122 3829.97712 149.30568 -193.81842 -33.44358
E(xc) -1775.78503 -1775.32052 -1775.44664 -0.43155 0.67110 -0.05846
Local -12342.62752 -8015.97484 -4163.26572 -230.62896 343.37221 61.51416
n-local -1552.75027 -1551.51717 -1548.68428 -1.35920 1.85115 1.23475
augment 646.40999 649.45052 647.08592 2.54307 -7.51643 -2.05842
Kinetic 7265.14450 7254.21871 7243.12522 22.66375 -46.52291 -12.10115
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.1792248 -24.6951154 -33.0330634 2.7610303 2.9145512 2.0716782
in kB -30.7548731 -53.5639398 -71.6490282 5.9887010 6.3216892 4.4934897
external PRESSURE = -51.9892804 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.751E+02 -.443E+02 -.188E-01 -.842E+02 0.439E+02 -.484E+01 0.942E+01 0.559E+00 0.534E+01 0.277E-02 -.376E-02 -.660E-02
0.707E+02 -.686E+02 -.745E+02 -.753E+02 0.593E+02 0.725E+02 0.420E+01 0.955E+01 0.210E+01 -.564E-02 -.373E-02 -.722E-02
-.204E+02 -.106E+03 -.677E+02 0.204E+02 0.106E+03 0.655E+02 -.103E+00 -.669E+00 0.190E+01 -.301E-02 -.433E-02 0.309E-02
-.145E+02 0.363E+01 0.618E+02 0.140E+02 -.997E+01 -.548E+02 0.549E+00 0.592E+01 -.700E+01 -.541E-02 -.205E-02 -.120E-02
0.341E+02 -.147E+02 0.333E+02 -.402E+02 0.206E+02 -.327E+02 0.605E+01 -.561E+01 -.324E+00 0.994E-03 -.225E-02 -.637E-02
0.339E+01 0.117E+03 -.365E+02 -.388E+01 -.117E+03 0.364E+02 0.606E+00 -.122E+01 -.131E+00 0.366E-02 0.295E-02 -.348E-02
0.422E+02 0.488E+00 0.214E+02 -.505E+02 0.352E+01 -.295E+02 0.850E+01 -.415E+01 0.793E+01 -.746E-02 -.200E-03 -.440E-02
0.293E+01 -.377E+02 -.352E+02 -.326E+00 0.428E+02 0.452E+02 -.303E+01 -.553E+01 -.998E+01 -.911E-02 -.122E-03 -.245E-02
-.222E+02 0.704E+01 -.513E+02 0.231E+02 -.436E+01 0.416E+02 -.693E+00 -.264E+01 0.972E+01 -.631E-03 -.239E-02 -.100E-02
-.405E+02 0.208E+02 -.595E+02 0.457E+02 -.124E+02 0.601E+02 -.577E+01 -.803E+01 -.543E+00 -.230E-02 0.482E-04 -.316E-02
-.514E+01 -.683E+02 -.912E+02 0.362E+01 0.595E+02 0.879E+02 0.165E+01 0.898E+01 0.306E+01 0.139E-02 -.153E-02 -.335E-02
-.757E+02 -.609E+02 -.130E+03 0.854E+02 0.602E+02 0.127E+03 -.966E+01 0.626E+00 0.257E+01 0.422E-02 -.212E-02 -.230E-03
0.129E+02 -.652E+02 0.512E+02 -.716E+01 0.710E+02 -.464E+02 -.574E+01 -.588E+01 -.498E+01 0.474E-02 -.163E-02 -.104E-02
0.548E+02 -.114E+03 -.802E+01 -.618E+02 0.122E+03 0.105E+02 0.734E+01 -.761E+01 -.256E+01 0.120E-02 -.124E-02 -.413E-02
0.279E+02 -.379E+02 0.113E+03 -.351E+02 0.437E+02 -.116E+03 0.710E+01 -.547E+01 0.309E+01 -.318E-02 0.107E-02 0.297E-02
0.382E+02 -.257E+02 0.830E+02 -.306E+02 0.207E+02 -.813E+02 -.739E+01 0.501E+01 -.171E+01 0.332E-02 -.474E-04 0.199E-02
-.379E+02 -.369E+02 0.819E+02 0.460E+02 0.414E+02 -.775E+02 -.832E+01 -.478E+01 -.389E+01 -.249E-02 0.341E-02 0.396E-02
0.220E+02 0.532E+02 0.155E+03 -.302E+02 -.576E+02 -.161E+03 0.827E+01 0.481E+01 0.598E+01 -.457E-02 0.344E-02 0.435E-02
-.584E+02 0.259E+03 -.402E+03 0.715E+02 -.290E+03 0.444E+03 -.130E+02 0.308E+02 -.424E+02 0.133E-01 -.752E-02 -.120E-01
-.522E+02 -.434E+03 -.372E+02 0.882E+02 0.472E+03 0.264E+02 -.366E+02 -.385E+02 0.113E+02 0.131E-01 -.460E-02 -.164E-01
-.197E+02 -.466E+03 -.215E+02 0.164E+02 0.514E+03 -.614E+01 0.313E+01 -.479E+02 0.278E+02 -.698E-02 -.231E-02 -.141E-01
0.722E+02 0.326E+03 -.179E+03 -.970E+02 -.374E+03 0.173E+03 0.248E+02 0.485E+02 0.686E+01 -.147E-01 -.124E-01 0.335E-02
0.822E+02 -.370E+03 -.158E+03 -.110E+03 0.398E+03 0.199E+03 0.276E+02 -.281E+02 -.412E+02 -.105E-01 -.703E-02 0.123E-01
-.348E+03 -.454E+02 -.230E+03 0.401E+03 0.341E+02 0.248E+03 -.527E+02 0.115E+02 -.180E+02 0.124E-01 -.837E-02 0.638E-02
-.200E+03 0.127E+03 0.480E+03 0.216E+03 -.138E+03 -.531E+03 -.157E+02 0.112E+02 0.509E+02 -.300E-02 -.412E-02 0.588E-02
-.604E+02 -.421E+03 0.230E+03 0.547E+02 0.478E+03 -.233E+03 0.526E+01 -.571E+02 0.315E+01 -.716E-02 -.528E-03 -.579E-02
-.212E+03 0.413E+02 0.352E+03 0.263E+03 -.395E+02 -.377E+03 -.515E+02 -.132E+01 0.249E+02 0.163E-01 -.313E-02 -.892E-02
-.141E+03 0.150E+03 0.445E+03 0.178E+03 -.143E+03 -.489E+03 -.367E+02 -.746E+01 0.447E+02 0.202E-01 0.258E-02 -.346E-02
0.876E+02 0.416E+03 0.115E+03 -.122E+03 -.459E+03 -.131E+03 0.340E+02 0.432E+02 0.170E+02 -.274E-02 -.142E-02 -.793E-02
-.627E+02 0.307E+03 -.504E+03 0.912E+02 -.325E+03 0.551E+03 -.284E+02 0.176E+02 -.463E+02 0.130E-01 0.645E-02 -.425E-02
-.175E+03 0.437E+03 -.236E+03 0.198E+03 -.490E+03 0.237E+03 -.227E+02 0.532E+02 -.970E+00 -.202E-01 0.992E-02 -.581E-02
-.137E+03 0.240E+02 -.306E+03 0.161E+03 -.262E+00 0.345E+03 -.238E+02 -.241E+02 -.393E+02 -.211E-01 -.332E-02 -.893E-02
-.204E+03 0.298E+03 0.317E+03 0.223E+03 -.347E+03 -.336E+03 -.189E+02 0.491E+02 0.196E+02 -.189E-01 0.120E-01 -.258E-02
0.153E+03 -.749E+02 0.404E+03 -.190E+03 0.938E+02 -.440E+03 0.372E+02 -.191E+02 0.356E+02 -.154E-01 0.174E-02 -.250E-02
0.374E+03 0.287E+03 -.344E+03 -.415E+03 -.314E+03 0.369E+03 0.411E+02 0.271E+02 -.254E+02 0.293E-02 -.303E-02 0.326E-02
-.183E+03 -.271E+02 -.371E+03 0.221E+03 0.345E+02 0.409E+03 -.373E+02 -.743E+01 -.386E+02 -.170E-01 -.438E-02 0.541E-02
-.306E+02 0.462E+03 -.274E+03 0.351E+02 -.512E+03 0.301E+03 -.407E+01 0.495E+02 -.276E+02 -.843E-02 0.276E-02 -.261E-02
0.229E+03 0.236E+03 0.882E+02 -.273E+03 -.246E+03 -.121E+03 0.444E+02 0.980E+01 0.331E+02 0.378E-02 0.427E-03 -.673E-02
0.222E+03 -.455E+03 -.273E+03 -.258E+03 0.498E+03 0.275E+03 0.362E+02 -.431E+02 -.102E+01 0.142E-01 0.310E-02 -.630E-02
-.228E+03 -.324E+03 -.371E+03 0.273E+03 0.345E+03 0.395E+03 -.444E+02 -.205E+02 -.243E+02 -.113E-01 -.583E-02 -.298E-02
0.117E+03 -.277E+03 -.476E+03 -.134E+03 0.299E+03 0.526E+03 0.164E+02 -.219E+02 -.496E+02 0.794E-02 -.590E-05 0.583E-02
0.172E+03 0.804E+02 -.107E+03 -.217E+03 -.986E+02 0.799E+02 0.457E+02 0.180E+02 0.276E+02 0.184E-01 -.175E-02 -.104E-01
0.404E+02 0.163E+03 0.504E+03 -.272E+02 -.193E+03 -.549E+03 -.130E+02 0.295E+02 0.444E+02 0.547E-02 -.448E-02 0.435E-02
0.357E+03 -.121E+03 0.243E+03 -.414E+03 0.114E+03 -.237E+03 0.575E+02 0.759E+01 -.546E+01 0.207E-01 -.195E-02 -.256E-02
0.791E+02 0.212E+03 0.169E+03 -.900E+02 -.266E+03 -.178E+03 0.108E+02 0.539E+02 0.884E+01 0.506E-02 -.328E-02 -.539E-02
-.254E+03 -.137E+03 0.502E+02 0.306E+03 0.147E+03 -.608E+02 -.521E+02 -.101E+02 0.105E+02 -.437E-02 -.904E-03 -.764E-02
-.203E+03 -.381E+02 -.272E+03 0.225E+03 0.417E+02 0.319E+03 -.226E+02 -.378E+01 -.478E+02 -.112E-01 0.303E-02 0.281E-02
-.254E+03 0.122E+03 0.399E+03 0.285E+03 -.163E+03 -.428E+03 -.310E+02 0.401E+02 0.283E+02 -.105E-01 -.273E-02 0.108E-01
0.273E+03 -.174E+03 -.110E+03 -.302E+03 0.206E+03 0.145E+03 0.294E+02 -.318E+02 -.360E+02 0.998E-02 -.341E-03 -.388E-03
0.358E+03 -.901E+02 0.508E+03 -.385E+03 0.957E+02 -.556E+03 0.267E+02 -.552E+01 0.479E+02 0.117E-01 0.925E-03 0.881E-02
-.964E+01 0.277E+03 0.248E+03 0.102E+02 -.310E+03 -.293E+03 -.833E+00 0.329E+02 0.452E+02 -.273E-02 0.116E-01 0.449E-02
0.421E+03 -.681E+02 0.842E+02 -.471E+03 0.882E+02 -.756E+02 0.498E+02 -.204E+02 -.863E+01 0.775E-02 0.435E-02 0.979E-02
-.488E+03 0.108E+03 0.374E+03 0.538E+03 -.113E+03 -.390E+03 -.498E+02 0.426E+01 0.170E+02 -.171E-01 0.384E-02 0.136E-01
0.144E+03 -.629E+02 -.680E+01 -.155E+03 0.936E+02 0.452E+02 0.110E+02 -.308E+02 -.385E+02 -.557E-02 0.333E-02 0.303E-02
-.499E+02 -.452E+03 -.164E+03 0.620E+02 0.494E+03 0.164E+03 -.124E+02 -.419E+02 -.448E+00 -.624E-02 -.100E-01 -.250E-02
0.506E+02 0.166E+03 -.211E+03 -.785E+02 -.168E+03 0.244E+03 0.283E+02 0.192E+01 -.337E+02 -.605E-02 0.112E-03 -.126E-01
0.392E+02 -.563E+01 -.198E+02 -.444E+02 0.311E+01 0.199E+02 0.550E+01 0.294E+01 0.130E+00 -.269E-02 -.129E-02 -.157E-02
-.453E+02 -.403E+02 0.268E+02 0.490E+02 0.451E+02 -.277E+02 -.377E+01 -.476E+01 0.553E+00 -.144E-02 0.537E-03 0.110E-02
-----------------------------------------------------------------------------------------------
0.237E+02 -.610E+02 0.950E+01 0.675E-12 0.497E-12 -.888E-13 -.236E+02 0.611E+02 -.942E+01 -.508E-01 -.427E-01 -.815E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.48403 5.05876 7.14158 0.309118 0.160217 0.475779
2.31834 5.92614 7.66536 -0.452763 0.202308 0.168401
2.64756 5.53342 1.04924 -0.101892 -0.071545 -0.341274
2.46039 4.34890 4.90547 0.080340 -0.423554 0.074069
3.52459 3.98090 5.94899 -0.076730 0.307754 0.312782
4.00183 1.59421 6.18475 0.122104 -0.281491 -0.189887
0.50438 2.82770 6.84540 0.258007 -0.145809 -0.183821
1.16031 3.45832 5.16387 -0.435513 -0.473898 0.014311
7.63827 3.59469 8.74850 0.210790 0.036197 0.039670
8.08942 2.56407 7.56024 -0.653139 0.372024 0.119575
7.48361 6.16648 7.54392 0.127159 0.157614 -0.227110
6.96190 4.98052 8.41469 -0.005218 -0.150665 -0.340065
6.83643 6.43389 4.80137 0.054274 -0.123769 -0.106218
7.68496 5.78085 6.01328 0.384361 0.370909 -0.120736
8.44495 8.35541 4.28153 -0.090279 0.391079 0.307986
6.96928 7.92943 4.42315 0.203456 0.079714 -0.083389
8.13327 1.46185 2.47398 -0.222224 -0.307033 0.535217
8.72601 0.69451 3.65187 0.103278 0.384534 -0.042962
3.79103 4.29886 8.23834 0.125341 -0.059257 -0.157185
4.42286 6.01718 6.86713 -0.550226 -0.339788 0.380291
2.24386 7.09249 6.97021 -0.147160 0.136514 0.172153
2.01156 4.34579 0.85324 0.019110 0.325257 0.374275
1.99245 6.18838 2.02146 -0.181258 0.329629 0.283805
3.89181 5.26760 1.48744 0.282181 0.148236 0.317539
2.83881 4.02920 3.62419 0.080340 -0.185450 0.477111
2.32544 5.69142 4.90184 -0.442154 0.143855 0.024052
4.74887 4.03126 5.37769 0.028265 0.551068 0.006581
4.84203 1.79225 5.15698 0.260798 -0.263145 -0.103489
3.19157 0.59332 5.79596 -0.317538 -0.150639 0.325387
4.67663 1.17731 7.27401 0.084751 -0.135152 0.081492
1.03649 1.59454 6.86553 0.134410 0.145141 -0.161382
1.11469 3.55895 7.83654 0.140223 -0.314717 -0.664289
1.64484 2.28465 4.69465 -0.050030 0.149882 -0.068534
0.24275 3.92477 4.27594 -0.050791 -0.229582 0.325719
6.60548 2.92800 0.31431 0.058844 -0.010287 -0.183137
8.58888 3.76551 0.67822 -0.120497 -0.028550 -0.427802
8.22777 1.39430 8.23051 0.384754 0.071519 -0.209879
7.02192 2.36665 6.74752 0.412838 0.029411 -0.121091
6.58991 7.19524 7.55195 0.051463 -0.153545 0.507418
-0.40780 6.61445 8.12954 0.008427 0.113471 -0.232102
6.59358 5.51583 0.56728 -0.052183 0.095582 0.126039
5.89519 4.55397 7.71591 0.013439 -0.281581 0.145515
7.20751 5.69779 3.70771 0.139994 -0.105890 0.045474
5.51073 6.27506 4.93822 0.041240 -0.039469 -0.091254
7.46158 4.44980 5.86847 -0.015910 0.216918 -0.104397
-0.02000 5.99222 5.77375 -0.412968 -0.182785 -0.050843
-0.04869 8.44338 5.55389 -0.255952 -0.123281 -0.260784
0.08199 7.40665 3.61068 0.073969 -0.225928 -0.489934
6.28695 8.69197 5.32122 0.514915 -0.132676 -0.075421
6.34260 8.06166 3.21163 0.181047 0.098120 -0.024013
8.15350 0.64030 1.40342 -0.328433 -0.252853 -0.316440
6.88034 1.94169 2.71643 -0.186160 -0.343443 -0.011635
0.99999 0.59589 3.22405 0.076762 0.018277 0.609657
8.47841 1.54971 4.70771 0.016240 -0.061938 -0.069414
2.69597 6.34561 8.98248 -0.313500 0.105668 -0.090932
3.29679 2.73051 6.55484 0.344471 0.025938 -0.515183
1.35679 5.41094 7.64242 0.223285 0.425533 0.197051
8.81885 2.31629 2.36894 -0.087476 0.005351 -0.382750
-----------------------------------------------------------------------------------
total drift: -0.009428 -0.013445 -0.002038
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.2642954203 eV
energy without entropy= -317.2789548410 energy(sigma->0) = -317.26918189
d Force = 0.3489090E+00[ 0.156E+00, 0.542E+00] d Energy = 0.3467079E+00 0.220E-02
d Force = 0.2828001E+02[ 0.280E+02, 0.286E+02] d Ewald = 0.2829108E+02-0.111E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.346708 1 .order -0.348909 -0.542280 -0.155538
(g-gl).g = 0.101E+01 g.g = 0.108E+01 gl.gl = 0.100E+01
g(Force) = 0.108E+01 g(Stress)= 0.000E+00 ortho =-0.485E-02
gamma = 1.01074
trial = 0.50314
opt step = 0.71582 (harmonic = 0.70549) maximal distance =0.08008180
next E = -317.297003 (d E = -0.37942)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1525832E+00 (-0.9406184E+01)
number of electron 338.0000028 magnetization
augmentation part 48.3570721 magnetization
free energy = -0.317111713207E+03 energy without entropy= -0.317124627460E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1829819E+00 (-0.2124039E+00)
number of electron 338.0000028 magnetization
augmentation part 48.3609045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
0.9014
free energy = -0.317294695124E+03 energy without entropy= -0.317308409005E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.6006276E-03 (-0.3004003E-02)
number of electron 338.0000028 magnetization
augmentation part 48.3490935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5419
1.0130 2.0708
free energy = -0.317294094497E+03 energy without entropy= -0.317307647905E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 3585
total energy-change (2. order) :-0.2925644E-02 (-0.2318766E-02)
number of electron 338.0000028 magnetization
augmentation part 48.3460656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2930
2.3175 0.9139 0.6478
free energy = -0.317297020141E+03 energy without entropy= -0.317310141239E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1260880E-03 (-0.4748242E-03)
number of electron 338.0000028 magnetization
augmentation part 48.3461676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2912
2.4499 0.8945 0.9102 0.9102
free energy = -0.317296894053E+03 energy without entropy= -0.317310080649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.3249002E-03 (-0.2211859E-03)
number of electron 338.0000028 magnetization
augmentation part 48.3463397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.4458 0.9928 0.9928 0.9700 0.9700
free energy = -0.317296569153E+03 energy without entropy= -0.317309843803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.1333683E-07 (-0.3529855E-04)
number of electron 338.0000028 magnetization
augmentation part 48.3472691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2806
2.4741 0.9806 0.9806 1.2183 1.2183 0.8118
free energy = -0.317296569139E+03 energy without entropy= -0.317309862980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 2523
total energy-change (2. order) : 0.1141903E-05 (-0.1776269E-05)
number of electron 338.0000028 magnetization
augmentation part 48.3472691 magnetization
free energy = -0.317296567998E+03 energy without entropy= -0.317309854520E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3330 2 -57.5005 3 -60.4188 4 -58.8524 5 -58.5449
6 -60.6925 7 -59.1005 8 -59.0370 9 -58.9485 10 -59.0207
11 -59.1679 12 -58.9758 13 -58.9748 14 -59.2679 15 -58.7982
16 -58.8332 17 -57.8186 18 -58.4005 19 -81.2944 20 -81.2714
21 -80.9223 22 -81.3756 23 -81.3204 24 -81.1803 25 -81.4478
26 -81.9988 27 -81.7194 28 -81.5284 29 -81.3284 30 -81.4306
31 -81.7857 32 -82.0907 33 -81.6258 34 -81.9702 35 -81.6078
36 -81.8401 37 -81.6138 38 -81.6517 39 -81.9480 40 -82.0706
41 -81.8220 42 -81.8096 43 -81.6759 44 -81.7320 45 -82.3016
46 -82.2152 47 -81.5165 48 -81.8752 49 -81.7345 50 -81.7142
51 -81.1389 52 -81.0111 53 -81.3402 54 -81.5774 55 -77.0602
56 -77.6373 57 -38.1663 58 -38.0553
E-fermi : -2.2434 XC(G=0): -7.9327 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3760 2.00000
2 -28.3071 2.00000
3 -28.0443 2.00000
4 -27.9944 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.570 18.045 0.000 0.006 0.011 -0.002 -0.020 -0.035
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0.005 0.006 0.008 -4.365 -0.001 -0.016 8.554 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -664.58551 -2881.02546 -4871.60184 59.62189 -71.49163 -11.20624
Hartree 7776.17063 5693.75444 3831.09313 150.06607 -170.28204 -32.41223
E(xc) -1775.62743 -1775.16929 -1775.30214 -0.43498 0.65963 -0.05884
Local -12315.12651 -8020.21617 -4164.90250 -230.03866 295.25990 59.01631
n-local -1552.46780 -1551.07468 -1548.31668 -1.28327 2.04044 1.32219
augment 646.36787 649.34832 647.02895 2.45395 -7.48485 -2.15121
Kinetic 7264.44982 7252.84445 7242.75480 21.88786 -46.13040 -12.87961
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.9374279 -25.6568843 -33.3647818 2.2728597 2.5710542 1.6303602
in kB -32.3994230 -55.6500257 -72.3685285 4.9298542 5.5766409 3.5362668
external PRESSURE = -53.4726590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.47841 5.06500 7.15528 0.453361 0.167140 0.512372
2.31563 5.93505 7.67119 -0.716662 0.174181 0.260660
2.64689 5.54429 1.04869 -0.051957 -0.006756 -0.296821
2.45667 4.35252 4.92737 0.145065 -0.845225 -0.259081
3.52743 3.98346 5.96634 -0.232712 0.310705 0.356266
4.00209 1.60028 6.19232 0.050944 -0.358041 -0.297614
0.51259 2.82137 6.83418 0.546855 -0.153004 0.042893
1.15941 3.45774 5.18038 -0.298754 -1.047144 -0.173919
7.65364 3.59376 8.73818 0.324445 -0.026314 0.124524
8.10425 2.56366 7.55029 -0.720284 0.277723 0.210316
7.47548 6.16248 7.54302 0.256812 0.325509 -0.270534
6.96746 4.97140 8.41424 -0.074958 -0.079855 -0.382956
6.83374 6.43134 4.79730 -0.224801 -0.100943 -0.066012
7.68009 5.78001 6.01204 0.189861 0.284056 -0.152011
8.44728 8.35045 4.27121 -0.320893 0.617694 0.363757
6.96703 7.92511 4.41527 0.289183 0.200383 0.031619
8.12926 1.45751 2.45824 -0.298966 -0.400921 0.567416
8.71776 0.69252 3.63980 0.360008 0.588928 0.074365
3.77357 4.30661 8.25824 0.216142 -0.028291 -0.265992
4.42666 6.02218 6.88673 -0.651390 -0.418867 0.373696
2.22771 7.09544 6.96959 -0.088946 0.158523 0.148891
2.01085 4.35742 0.84659 0.025508 0.387188 0.396541
1.98602 6.19469 2.02042 -0.178324 0.331516 0.285018
3.88977 5.27684 1.49408 0.232855 0.158326 0.307411
2.83337 4.03236 3.63369 0.026058 -0.145493 0.742682
2.31581 5.68525 4.91856 -0.457288 0.404158 0.047537
4.74490 4.03983 5.39232 0.158995 0.529989 -0.047671
4.82701 1.79868 5.15607 0.410206 -0.197290 -0.238578
3.18216 0.60949 5.80361 -0.350249 -0.312259 0.332210
4.68636 1.17113 7.26476 0.192469 -0.200470 0.257522
1.04905 1.58425 6.85603 -0.043689 0.356719 -0.114100
1.13075 3.55129 7.83543 -0.006720 -0.436237 -0.872994
1.65394 2.26682 4.71079 -0.168315 0.750237 0.010381
0.24528 3.91415 4.28688 -0.024673 -0.212484 0.340754
6.62785 2.92535 0.30976 0.025925 -0.079542 -0.165380
8.60955 3.76675 0.66662 -0.200499 -0.016323 -0.488810
8.24010 1.39268 8.22390 0.411178 0.126612 -0.217257
7.03167 2.36579 6.74559 0.402327 0.019566 -0.173811
6.57783 7.18728 7.55232 0.037236 -0.186885 0.514269
-0.41357 6.63031 8.12225 -0.147972 -0.032966 -0.270172
6.61077 5.50126 0.57017 -0.064469 0.151003 0.211140
5.88852 4.53992 7.73273 0.098476 -0.241964 0.137646
7.20560 5.69797 3.70265 0.106874 -0.127584 0.099368
5.49960 6.27476 4.93541 0.317824 -0.011094 -0.129783
7.45625 4.44727 5.86632 -0.066016 0.226213 -0.079428
-0.03204 5.98553 5.76898 -0.188248 -0.093621 -0.062292
-0.04331 8.44234 5.54017 -0.234580 -0.140268 -0.221213
0.07747 7.40915 3.59806 0.237540 -0.424697 -0.602881
6.29396 8.69869 5.31692 0.519375 -0.240204 -0.193998
6.34362 8.05559 3.20336 0.138156 0.117309 0.009714
8.13956 0.61836 1.39881 -0.312051 -0.180376 -0.317195
6.87944 1.94618 2.69752 -0.202917 -0.348015 0.011727
0.99926 0.60178 3.20668 -0.135765 -0.010407 0.685091
8.47530 1.55554 4.69955 0.008527 -0.265283 -0.274109
2.70545 6.36598 8.98518 -0.394779 -0.048873 -0.092724
3.30995 2.73262 6.57863 0.254659 0.254162 -0.516773
1.34555 5.41767 7.66153 0.471704 0.501555 0.206186
8.81676 2.30831 2.34721 -0.051698 -0.001698 -0.417866
-----------------------------------------------------------------------------------
total drift: -0.007734 -0.002922 0.009221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.2965679975 eV
energy without entropy= -317.3098545196 energy(sigma->0) = -317.30099684
d Force = 0.3255986E-01[-0.628E-03, 0.657E-01] d Energy = 0.3227258E-01 0.287E-03
d Force = 0.1176704E+02[ 0.117E+02, 0.118E+02] d Ewald = 0.1176827E+02-0.123E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5840534E+00 (-0.4121309E+02)
number of electron 338.0000021 magnetization
augmentation part 48.3865123 magnetization
free energy = -0.316712515749E+03 energy without entropy= -0.316724605727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.8856954E+00 (-0.1005401E+01)
number of electron 338.0000020 magnetization
augmentation part 48.4257488 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
0.8647
free energy = -0.317598211149E+03 energy without entropy= -0.317611857293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.9137781E-02 (-0.1438002E-01)
number of electron 338.0000020 magnetization
augmentation part 48.3799171 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4767
0.9971 1.9562
free energy = -0.317589073368E+03 energy without entropy= -0.317602719183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.8919914E-02 (-0.9560689E-02)
number of electron 338.0000020 magnetization
augmentation part 48.3629494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.2784 0.8669 0.7242
free energy = -0.317597993282E+03 energy without entropy= -0.317611185668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.2189505E-03 (-0.1989036E-02)
number of electron 338.0000020 magnetization
augmentation part 48.3656385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.4551 0.9716 0.9716 0.8859
free energy = -0.317598212233E+03 energy without entropy= -0.317611625167E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.1194527E-02 (-0.9453398E-03)
number of electron 338.0000020 magnetization
augmentation part 48.3647702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.4478 1.0084 1.0084 0.9760 0.9760
free energy = -0.317597017706E+03 energy without entropy= -0.317610661935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.3127467E-04 (-0.1365835E-03)
number of electron 338.0000020 magnetization
augmentation part 48.3687131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
2.4654 1.0316 1.0316 1.1341 1.1341 0.8055
free energy = -0.317596986431E+03 energy without entropy= -0.317610656373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 8) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.2306926E-04 (-0.1195732E-04)
number of electron 338.0000020 magnetization
augmentation part 48.3686390 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.4862 1.7460 1.0187 1.0187 1.0203 0.9848 0.9848
free energy = -0.317596963362E+03 energy without entropy= -0.317610604526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 9) ---------------------------------------
eigenvalue-minimisations : 2658
total energy-change (2. order) : 0.1016721E-04 (-0.2628926E-05)
number of electron 338.0000020 magnetization
augmentation part 48.3687643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
2.6015 2.0952 1.0297 1.0297 1.1200 0.9496 0.9496 0.9368
free energy = -0.317596953194E+03 energy without entropy= -0.317610576160E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 10) ---------------------------------------
eigenvalue-minimisations : 2298
total energy-change (2. order) : 0.3183952E-05 (-0.9885530E-06)
number of electron 338.0000020 magnetization
augmentation part 48.3687643 magnetization
free energy = -0.317596950011E+03 energy without entropy= -0.317610566844E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3700 2 -57.5164 3 -60.4057 4 -58.7736 5 -58.4943
6 -60.7147 7 -59.0667 8 -59.0073 9 -58.9716 10 -58.9962
11 -59.1851 12 -58.9752 13 -58.9615 14 -59.2676 15 -58.7689
16 -58.8228 17 -57.8380 18 -58.4654 19 -81.3777 20 -81.4491
21 -80.9721 22 -81.5475 23 -81.1127 24 -81.0742 25 -81.4832
26 -81.7971 27 -81.6254 28 -81.5562 29 -81.3732 30 -81.4234
31 -81.7989 32 -82.1006 33 -81.6152 34 -82.0121 35 -81.5756
36 -81.9863 37 -81.5250 38 -81.8056 39 -81.9808 40 -82.0879
41 -81.7078 42 -81.8791 43 -81.6762 44 -81.7442 45 -82.2157
46 -82.3972 47 -81.6979 48 -81.6150 49 -81.7907 50 -81.6994
51 -80.9912 52 -81.0828 53 -81.3576 54 -81.6796 55 -77.1273
56 -77.6312 57 -38.3655 58 -37.9647
E-fermi : -2.2570 XC(G=0): -7.9310 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -28.1043 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -665.42914 -2846.41533 -4879.85006 68.54900 -18.30644 -3.56533
Hartree 7760.32173 5735.91345 3826.33319 149.75698 -119.27227 -37.91415
E(xc) -1775.91928 -1775.56127 -1775.65841 -0.40358 0.64680 -0.01233
Local -12296.15592 -8098.58013 -4151.47829 -236.40472 189.13491 60.35548
n-local -1553.62836 -1551.40151 -1549.06745 -1.66567 2.32713 1.14541
augment 646.33699 649.44347 647.17334 2.38280 -7.33259 -2.32364
Kinetic 7265.31498 7254.91698 7245.17105 20.49490 -45.04150 -15.63874
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.2774884 -25.8028531 -31.4951283 2.7097226 2.1560316 2.0466939
in kB -28.7989984 -55.9666333 -68.3132322 5.8774141 4.6764530 4.4392985
external PRESSURE = -51.0262880 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.419E+02 0.169E+03 0.498E+03 -.281E+02 -.199E+03 -.543E+03 -.138E+02 0.292E+02 0.448E+02 -.126E-02 -.499E-02 0.831E-02
0.358E+03 -.127E+03 0.239E+03 -.414E+03 0.120E+03 -.233E+03 0.567E+02 0.712E+01 -.525E+01 0.292E-02 -.530E-03 0.941E-02
0.913E+02 0.210E+03 0.171E+03 -.102E+03 -.263E+03 -.180E+03 0.107E+02 0.528E+02 0.899E+01 -.133E-03 -.503E-02 0.336E-02
-.258E+03 -.138E+03 0.588E+02 0.314E+03 0.148E+03 -.708E+02 -.554E+02 -.923E+01 0.118E+02 0.281E-02 -.524E-03 0.571E-02
-.206E+03 -.328E+02 -.263E+03 0.230E+03 0.363E+02 0.312E+03 -.241E+02 -.366E+01 -.493E+02 -.965E-03 0.455E-02 0.104E-01
-.249E+03 0.122E+03 0.392E+03 0.278E+03 -.160E+03 -.421E+03 -.293E+02 0.385E+02 0.286E+02 -.375E-02 0.380E-02 0.144E-01
0.276E+03 -.175E+03 -.110E+03 -.304E+03 0.208E+03 0.147E+03 0.279E+02 -.327E+02 -.364E+02 -.428E-02 0.567E-02 0.816E-02
0.364E+03 -.895E+02 0.497E+03 -.391E+03 0.947E+02 -.546E+03 0.263E+02 -.501E+01 0.485E+02 -.963E-03 0.575E-02 0.101E-01
0.488E+01 0.270E+03 0.242E+03 -.568E+01 -.303E+03 -.285E+03 0.570E+00 0.330E+02 0.427E+02 0.966E-03 0.124E-01 -.144E-02
0.423E+03 -.736E+02 0.724E+02 -.473E+03 0.950E+02 -.648E+02 0.500E+02 -.218E+02 -.738E+01 -.260E-02 0.425E-02 0.690E-02
-.487E+03 0.993E+02 0.372E+03 0.537E+03 -.103E+03 -.388E+03 -.494E+02 0.398E+01 0.166E+02 0.305E-03 0.865E-02 0.684E-02
0.151E+03 -.637E+02 0.408E+01 -.161E+03 0.944E+02 0.342E+02 0.107E+02 -.308E+02 -.385E+02 -.243E-02 0.423E-02 0.838E-02
-.589E+02 -.462E+03 -.169E+03 0.726E+02 0.504E+03 0.170E+03 -.142E+02 -.427E+02 -.285E+00 0.543E-03 -.456E-02 -.802E-02
0.347E+02 0.166E+03 -.223E+03 -.604E+02 -.167E+03 0.258E+03 0.259E+02 0.193E+01 -.354E+02 -.202E-02 -.354E-02 -.128E-02
0.411E+02 -.506E+01 -.218E+02 -.466E+02 0.228E+01 0.221E+02 0.559E+01 0.299E+01 -.765E-01 -.293E-03 -.713E-03 -.538E-03
-.462E+02 -.392E+02 0.258E+02 0.496E+02 0.434E+02 -.269E+02 -.367E+01 -.456E+01 0.761E+00 0.839E-05 0.575E-03 0.363E-04
-----------------------------------------------------------------------------------------------
0.244E+02 -.588E+02 0.101E+02 0.561E-12 0.824E-12 -.643E-12 -.243E+02 0.588E+02 -.101E+02 -.131E-01 -.445E-01 0.447E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.47959 5.08135 7.19502 -0.520933 -0.070641 0.092499
2.29157 5.95669 7.68922 0.137348 0.293882 0.160839
2.64423 5.56493 1.03982 0.129899 0.545997 0.554546
2.45337 4.33720 4.96249 -0.221503 -0.225529 -0.122477
3.52674 3.99656 6.00895 -0.075121 0.264331 -0.049517
4.00392 1.60248 6.19899 0.111145 -0.211431 -0.219567
0.54269 2.80521 6.81381 0.042893 0.119380 -0.034188
1.14984 3.42907 5.20744 0.251134 -0.773791 0.153419
7.69164 3.59130 8.72171 -0.139423 -0.050770 -0.154075
8.11370 2.57019 7.53676 0.279818 -0.014118 0.199515
7.46667 6.16338 7.53417 0.130360 0.170510 -0.184829
6.97614 4.95184 8.40330 -0.014796 0.235259 0.024459
6.82268 6.42380 4.78777 -0.090840 0.202311 -0.057421
7.67575 5.78588 6.00567 -0.573888 0.023324 -0.175321
8.44329 8.35720 4.26102 0.016732 0.009363 -0.529204
6.97033 7.92209 4.40099 0.341518 0.011132 -0.039870
8.11371 1.43865 2.44303 -0.117656 -0.101462 -0.425397
8.71143 0.70421 3.61864 0.430336 -0.005869 0.318894
3.74582 4.32070 8.28934 0.469258 -0.158467 0.068579
4.41679 6.02072 6.93411 -0.104547 0.039798 0.210882
2.19444 7.10527 6.97231 -0.064313 0.164503 0.144706
2.01017 4.38991 0.84430 -0.088126 0.180684 0.274058
1.96901 6.21549 2.02591 0.096478 0.122124 -0.091466
3.89200 5.29871 1.51489 -0.198779 0.264018 0.044377
2.82361 4.03458 3.67144 0.134543 -0.216111 0.636994
2.28532 5.68408 4.95183 -0.334719 -0.118164 0.076393
4.74149 4.07019 5.41910 0.136466 0.417007 -0.008598
4.80904 1.80578 5.14803 0.395014 -0.231945 -0.259268
3.15489 0.63226 5.82700 -0.136854 -0.393157 0.306590
4.71007 1.15403 7.25383 0.119980 -0.173153 0.141247
1.07196 1.57394 6.83484 -0.115439 0.038264 0.026097
1.16134 3.52512 7.81032 0.176659 -0.102412 -0.594481
1.66694 2.25241 4.74196 -0.137319 0.499160 -0.343520
0.24948 3.88820 4.31682 -0.296394 -0.127713 0.088547
6.67140 2.91818 0.29668 -0.068724 -0.231463 -0.000049
8.64387 3.76870 0.63152 0.106180 0.049736 -0.223215
8.27453 1.39291 8.20552 0.284419 0.175281 -0.104206
7.06094 2.36466 6.73733 -0.110726 -0.026847 -0.416927
6.55568 7.16710 7.56658 -0.134484 -0.031169 0.407609
-0.42852 6.65982 8.10116 -0.113178 -0.177907 -0.213518
6.64200 5.47733 0.58127 0.041119 0.087148 -0.093215
5.87834 4.50663 7.76859 0.161907 -0.126200 -0.003357
7.20475 5.69495 3.69556 0.010294 -0.189818 0.129905
5.48666 6.27388 4.92659 0.364442 0.025812 -0.078474
7.44431 4.44838 5.86010 -0.185003 0.188004 0.028619
-0.06005 5.97026 5.75821 0.628375 0.180711 -0.182991
-0.03920 8.43666 5.50808 -0.066639 -0.103738 0.100307
0.07506 7.40275 3.55802 -0.113522 0.151162 -0.156308
6.32106 8.70525 5.30357 0.232729 -0.134582 -0.063787
6.34923 8.04705 3.18779 0.080544 0.176436 0.050458
8.10466 0.57158 1.38163 -0.235717 0.126829 0.196520
6.87239 1.94563 2.66159 -0.268489 -0.387456 0.189295
0.99428 0.61281 3.19146 -0.182056 0.057500 0.657268
8.46956 1.55974 4.67672 -0.002476 -0.114212 -0.173936
2.71321 6.40371 8.98789 -0.483559 -0.288662 0.146830
3.34185 2.74335 6.61061 0.129773 0.109087 -0.276363
1.33642 5.44375 7.70356 0.029443 0.197031 0.193504
8.81139 2.29297 2.29459 -0.273583 -0.339004 -0.347409
-----------------------------------------------------------------------------------
total drift: 0.004390 -0.001275 0.004231
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.5969500105 eV
energy without entropy= -317.6105668440 energy(sigma->0) = -317.60148896
d Force = 0.2994487E+00[ 0.136E+00, 0.463E+00] d Energy = 0.3003820E+00-0.933E-03
d Force =-0.2553421E+02[-0.261E+02,-0.250E+02] d Ewald =-0.2551836E+02-0.158E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.300382 1 .order -0.299449 -0.462894 -0.136004
(g-gl).g = 0.808E+00 g.g = 0.850E+00 gl.gl = 0.108E+01
g(Force) = 0.850E+00 g(Stress)= 0.000E+00 ortho =-0.295E-02
gamma = 0.74659
trial = 0.54568
opt step = 0.76736 (harmonic = 0.77271) maximal distance =0.06663590
next E = -317.624639 (d E = -0.32807)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1066183E+00 (-0.6808751E+01)
number of electron 338.0000013 magnetization
augmentation part 48.3809076 magnetization
free energy = -0.317490334871E+03 energy without entropy= -0.317503210528E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1327191E+00 (-0.1519296E+00)
number of electron 338.0000013 magnetization
augmentation part 48.3837213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9106
0.9106
free energy = -0.317623053987E+03 energy without entropy= -0.317636740299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.4606081E-03 (-0.2031236E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3782152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5676
1.0112 2.1241
free energy = -0.317622593379E+03 energy without entropy= -0.317636287093E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.1967824E-02 (-0.1553994E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3771001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.3235 0.9302 0.6218
free energy = -0.317624561203E+03 energy without entropy= -0.317638048126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.9099269E-04 (-0.3375015E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3771980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2781
2.4340 0.9049 0.8868 0.8868
free energy = -0.317624470210E+03 energy without entropy= -0.317638046952E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.2402821E-03 (-0.1437543E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3766058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2687
2.4473 0.9948 0.9948 0.9533 0.9533
free energy = -0.317624229928E+03 energy without entropy= -0.317637892941E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.9445619E-05 (-0.2765623E-04)
number of electron 338.0000013 magnetization
augmentation part 48.3772168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2803
2.4817 1.3883 0.9489 0.9489 1.1175 0.7968
free energy = -0.317624220482E+03 energy without entropy= -0.317637907955E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 2325
total energy-change (2. order) : 0.4426929E-05 (-0.1481663E-05)
number of electron 338.0000013 magnetization
augmentation part 48.3772168 magnetization
free energy = -0.317624216055E+03 energy without entropy= -0.317637896289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3860 2 -57.5219 3 -60.4000 4 -58.7429 5 -58.4742
6 -60.7249 7 -59.0516 8 -58.9960 9 -58.9820 10 -58.9862
11 -59.1915 12 -58.9745 13 -58.9543 14 -59.2680 15 -58.7566
16 -58.8168 17 -57.8468 18 -58.4906 19 -81.4127 20 -81.5229
21 -80.9921 22 -81.6164 23 -81.0297 24 -81.0294 25 -81.4966
26 -81.7148 27 -81.5862 28 -81.5684 29 -81.3908 30 -81.4215
31 -81.8054 32 -82.1052 33 -81.6113 34 -82.0307 35 -81.5610
36 -82.0478 37 -81.4865 38 -81.8694 39 -81.9924 40 -82.0925
41 -81.6598 42 -81.9031 43 -81.6749 44 -81.7474 45 -82.1791
46 -82.4722 47 -81.7703 48 -81.5092 49 -81.8118 50 -81.6921
51 -80.9350 52 -81.1126 53 -81.3646 54 -81.7210 55 -77.1543
56 -77.6298 57 -38.4481 58 -37.9271
E-fermi : -2.2577 XC(G=0): -7.9299 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.5129 2.00000
2 -28.3383 2.00000
3 -28.1529 2.00000
4 -27.9951 2.00000
5 -27.9394 2.00000
6 -27.7943 2.00000
7 -27.7698 2.00000
8 -27.6167 2.00000
9 -27.5333 2.00000
10 -27.4117 2.00000
11 -27.3788 2.00000
12 -27.2073 2.00000
13 -27.0842 2.00000
14 -27.0224 2.00000
15 -26.8278 2.00000
16 -26.5912 2.00000
17 -26.4355 2.00000
18 -26.3768 2.00000
19 -26.2145 2.00000
20 -26.0768 2.00000
21 -26.0597 2.00000
22 -25.9911 2.00000
23 -25.9379 2.00000
24 -25.9197 2.00000
25 -25.8272 2.00000
26 -25.7879 2.00000
27 -25.7620 2.00000
28 -25.7366 2.00000
29 -25.6830 2.00000
30 -25.6477 2.00000
31 -25.6035 2.00000
32 -25.5480 2.00000
33 -25.5015 2.00000
34 -25.4711 2.00000
35 -25.1198 2.00000
36 -25.0243 2.00000
37 -22.8388 2.00000
38 -22.1994 2.00000
39 -15.8804 2.00000
40 -15.8064 2.00000
41 -15.5064 2.00000
42 -15.0213 2.00000
43 -14.6199 2.00000
44 -14.4459 2.00000
45 -13.9469 2.00000
46 -13.8326 2.00000
47 -13.4670 2.00000
48 -13.0452 2.00000
49 -12.6288 2.00000
50 -12.4889 2.00000
51 -12.0857 2.00000
52 -11.8320 2.00000
53 -11.5351 2.00000
54 -11.3942 2.00000
55 -11.0976 2.00000
56 -11.0581 2.00000
57 -10.7518 2.00000
58 -10.6486 2.00000
59 -10.5150 2.00000
60 -10.4885 2.00000
61 -10.3698 2.00000
62 -10.2423 2.00000
63 -10.1857 2.00000
64 -10.1333 2.00000
65 -9.9786 2.00000
66 -9.9262 2.00000
67 -9.8982 2.00000
68 -9.8338 2.00000
69 -9.8021 2.00000
70 -9.6867 2.00000
71 -9.6609 2.00000
72 -9.5776 2.00000
73 -9.5707 2.00000
74 -9.4678 2.00000
75 -9.3804 2.00000
76 -9.3406 2.00000
77 -9.2948 2.00000
78 -9.2279 2.00000
79 -9.1986 2.00000
80 -9.0886 2.00000
81 -9.0583 2.00000
82 -9.0344 2.00000
83 -8.9466 2.00000
84 -8.8901 2.00000
85 -8.8606 2.00000
86 -8.7118 2.00000
87 -8.6925 2.00000
88 -8.5464 2.00000
89 -8.5329 2.00000
90 -8.2343 2.00000
91 -8.1599 2.00000
92 -8.0378 2.00000
93 -7.8886 2.00000
94 -7.3814 2.00000
95 -7.2426 2.00000
96 -7.0973 2.00000
97 -6.9259 2.00000
98 -6.7718 2.00000
99 -6.6443 2.00000
100 -6.5990 2.00000
101 -6.5359 2.00000
102 -6.5008 2.00000
103 -6.4450 2.00000
104 -6.3767 2.00000
105 -6.3512 2.00000
106 -6.3198 2.00000
107 -6.2708 2.00000
108 -6.1399 2.00000
109 -6.0874 2.00000
110 -6.0306 2.00000
111 -5.9563 2.00000
112 -5.9233 2.00000
113 -5.8782 2.00000
114 -5.8738 2.00000
115 -5.8124 2.00000
116 -5.7666 2.00000
117 -5.7337 2.00000
118 -5.6719 2.00000
119 -5.6052 2.00000
120 -5.5946 2.00000
121 -5.5477 2.00000
122 -5.5215 2.00000
123 -5.4920 2.00000
124 -5.4763 2.00000
125 -5.4554 2.00000
126 -5.3587 2.00000
127 -5.3178 2.00000
128 -5.2973 2.00000
129 -5.2530 2.00000
130 -5.1703 2.00000
131 -5.1470 2.00000
132 -5.1435 2.00000
133 -5.1291 2.00000
134 -5.0558 2.00000
135 -5.0254 2.00000
136 -4.9891 2.00000
137 -4.9749 2.00000
138 -4.9065 2.00000
139 -4.8838 2.00000
140 -4.8495 2.00000
141 -4.8420 2.00000
142 -4.7545 2.00000
143 -4.7148 2.00000
144 -4.6862 2.00000
145 -4.6588 2.00000
146 -4.5973 2.00000
147 -4.5613 2.00000
148 -4.5282 2.00000
149 -4.4800 2.00000
150 -4.4343 2.00000
151 -4.3779 2.00000
152 -4.3278 2.00000
153 -4.3130 2.00000
154 -4.2713 2.00000
155 -4.2619 2.00000
156 -4.1799 2.00000
157 -4.1711 2.00000
158 -4.0909 2.00000
159 -4.0465 2.00000
160 -4.0120 2.00000
161 -3.9040 2.00000
162 -3.7318 2.00000
163 -3.4983 2.00000
164 -3.4329 2.00000
165 -3.1154 2.00000
166 -3.0560 2.00000
167 -2.8944 2.00006
168 -2.7050 2.00693
169 -2.4323 2.01284
170 3.0805 0.00000
171 3.6838 0.00000
172 4.0029 0.00000
173 4.2475 0.00000
174 4.4717 0.00000
175 4.5368 0.00000
176 4.6429 0.00000
177 4.8459 0.00000
178 5.1006 0.00000
179 5.2926 0.00000
180 5.4066 0.00000
181 5.5281 0.00000
182 5.6066 0.00000
183 5.7060 0.00000
184 6.0235 0.00000
185 6.2375 0.00000
186 6.3452 0.00000
187 6.6626 0.00000
188 6.7201 0.00000
189 6.8927 0.00000
190 6.9800 0.00000
191 7.1368 0.00000
192 7.1486 0.00000
193 7.3479 0.00000
194 7.5085 0.00000
195 7.5619 0.00000
196 7.5998 0.00000
197 7.6619 0.00000
198 7.7461 0.00000
199 7.9654 0.00000
200 8.0240 0.00000
201 8.0877 0.00000
202 8.2191 0.00000
203 8.2605 0.00000
204 8.3942 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.5053 2.00000
2 -28.3416 2.00000
3 -28.1521 2.00000
4 -28.0343 2.00000
5 -27.9230 2.00000
6 -27.8004 2.00000
7 -27.7555 2.00000
8 -27.6126 2.00000
9 -27.5130 2.00000
10 -27.4584 2.00000
11 -27.3642 2.00000
12 -27.1809 2.00000
13 -27.0971 2.00000
14 -27.0261 2.00000
15 -26.8291 2.00000
16 -26.5884 2.00000
17 -26.4420 2.00000
18 -26.3775 2.00000
19 -26.2134 2.00000
20 -26.0918 2.00000
21 -26.0388 2.00000
22 -26.0002 2.00000
23 -25.9429 2.00000
24 -25.9217 2.00000
25 -25.8229 2.00000
26 -25.7882 2.00000
27 -25.7636 2.00000
28 -25.7376 2.00000
29 -25.6835 2.00000
30 -25.6605 2.00000
31 -25.5925 2.00000
32 -25.5490 2.00000
33 -25.5024 2.00000
34 -25.4728 2.00000
35 -25.1207 2.00000
36 -25.0250 2.00000
37 -22.8392 2.00000
38 -22.1999 2.00000
39 -15.8740 2.00000
40 -15.8159 2.00000
41 -15.5081 2.00000
42 -15.0239 2.00000
43 -14.6229 2.00000
44 -14.4158 2.00000
45 -13.9846 2.00000
46 -13.8113 2.00000
47 -13.4657 2.00000
48 -13.0512 2.00000
49 -12.6063 2.00000
50 -12.5150 2.00000
51 -12.0973 2.00000
52 -11.8084 2.00000
53 -11.5160 2.00000
54 -11.4463 2.00000
55 -11.1116 2.00000
56 -11.0153 2.00000
57 -10.7660 2.00000
58 -10.6546 2.00000
59 -10.5371 2.00000
60 -10.4194 2.00000
61 -10.3661 2.00000
62 -10.3482 2.00000
63 -10.2271 2.00000
64 -10.0673 2.00000
65 -9.9679 2.00000
66 -9.9140 2.00000
67 -9.8677 2.00000
68 -9.8490 2.00000
69 -9.7800 2.00000
70 -9.6935 2.00000
71 -9.6533 2.00000
72 -9.5791 2.00000
73 -9.5523 2.00000
74 -9.4659 2.00000
75 -9.3833 2.00000
76 -9.3293 2.00000
77 -9.3199 2.00000
78 -9.2375 2.00000
79 -9.1538 2.00000
80 -9.1141 2.00000
81 -9.0945 2.00000
82 -8.9898 2.00000
83 -8.9541 2.00000
84 -8.8946 2.00000
85 -8.8399 2.00000
86 -8.7381 2.00000
87 -8.6944 2.00000
88 -8.5654 2.00000
89 -8.5310 2.00000
90 -8.2817 2.00000
91 -8.1586 2.00000
92 -8.0434 2.00000
93 -7.8689 2.00000
94 -7.3753 2.00000
95 -7.2898 2.00000
96 -7.0088 2.00000
97 -6.9932 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -664.98148 -2832.75225 -4883.25113 72.26226 3.14880 -1.23892
Hartree 7754.37006 5752.94083 3824.26744 149.68485 -98.50873 -40.37822
E(xc) -1776.03733 -1775.72291 -1775.80415 -0.39118 0.64006 0.00450
Local -12289.66409 -8129.94531 -4145.79850 -239.12342 146.10617 61.80963
n-local -1554.08681 -1551.51486 -1549.35136 -1.82052 2.43933 1.08741
augment 646.31259 649.47011 647.21863 2.35299 -7.26654 -2.38972
Kinetic 7265.68151 7255.79725 7246.17600 19.91845 -44.58940 -16.75357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.5240494 -25.8456383 -30.6615559 2.8834301 1.9696718 2.1411007
in kB -27.1647820 -56.0594349 -66.5052059 6.2541874 4.2722369 4.6440677
external PRESSURE = -49.9098076 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.732E+02 -.496E+02 0.342E+01 -.832E+02 0.489E+02 -.883E+01 0.907E+01 0.467E+00 0.533E+01 0.129E-02 -.866E-03 -.810E-03
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0.325E+02 -.189E+02 0.316E+02 -.385E+02 0.249E+02 -.308E+02 0.602E+01 -.584E+01 -.923E+00 0.215E-02 -.149E-02 0.249E-02
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0.538E+02 0.344E+00 0.130E+02 -.626E+02 0.372E+01 -.204E+02 0.860E+01 -.383E+01 0.733E+01 -.274E-03 0.877E-03 0.139E-02
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0.424E+03 -.752E+02 0.698E+02 -.474E+03 0.971E+02 -.626E+02 0.502E+02 -.223E+02 -.691E+01 -.176E-02 0.294E-02 0.508E-03
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0.153E+03 -.646E+02 0.639E+01 -.163E+03 0.954E+02 0.322E+02 0.108E+02 -.309E+02 -.387E+02 -.407E-02 0.116E-02 0.256E-02
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0.293E+02 0.166E+03 -.225E+03 -.543E+02 -.168E+03 0.261E+03 0.251E+02 0.205E+01 -.357E+02 0.458E-02 -.187E-02 0.428E-02
0.418E+02 -.467E+01 -.223E+02 -.476E+02 0.170E+01 0.226E+02 0.567E+01 0.304E+01 -.132E+00 -.278E-03 -.547E-03 -.221E-03
-.464E+02 -.388E+02 0.256E+02 0.496E+02 0.428E+02 -.267E+02 -.361E+01 -.447E+01 0.829E+00 -.193E-03 0.285E-03 0.104E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.586E+02 0.104E+02 0.171E-12 -.853E-13 -.497E-13 -.251E+02 0.586E+02 -.104E+02 -.176E-01 -.607E-01 0.459E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.48006 5.08799 7.21116 -0.929058 -0.184115 -0.082186
2.28180 5.96549 7.69655 0.490971 0.354597 0.114580
2.64316 5.57332 1.03622 0.209477 0.773491 0.889258
2.45203 4.33098 4.97676 -0.367712 0.013420 -0.065033
3.52646 4.00189 6.02626 -0.012336 0.245460 -0.217572
4.00466 1.60338 6.20170 0.134016 -0.154944 -0.187391
0.55493 2.79864 6.80553 -0.175823 0.228058 -0.047701
1.14595 3.41742 5.21843 0.484899 -0.658493 0.269963
7.70707 3.59029 8.71501 -0.345087 -0.058784 -0.275868
8.11753 2.57284 7.53126 0.697951 -0.132290 0.205902
7.46309 6.16374 7.53057 0.082962 0.114023 -0.147294
6.97967 4.94389 8.39886 0.001043 0.357059 0.186196
6.81819 6.42073 4.78390 -0.038167 0.324347 -0.054082
7.67398 5.78826 6.00309 -0.922250 -0.082986 -0.175510
8.44167 8.35995 4.25688 0.129814 -0.213575 -0.890677
6.97167 7.92086 4.39520 0.362442 -0.066101 -0.071150
8.10739 1.43099 2.43685 -0.053355 0.028216 -0.828027
8.70886 0.70896 3.61004 0.462878 -0.251058 0.424059
3.73454 4.32642 8.30198 0.572688 -0.217630 0.206046
4.41278 6.02012 6.95336 0.131257 0.240628 0.147447
2.18092 7.10926 6.97342 -0.055756 0.163785 0.148541
2.00989 4.40311 0.84337 -0.141384 0.088695 0.228018
1.96210 6.22395 2.02815 0.200624 0.047629 -0.233509
3.89290 5.30759 1.52334 -0.362131 0.302651 -0.060996
2.81965 4.03549 3.68677 0.178565 -0.244565 0.590711
2.27294 5.68360 4.96535 -0.283476 -0.315682 0.089236
4.74011 4.08252 5.42998 0.120590 0.373836 0.005996
4.80173 1.80867 5.14477 0.382974 -0.248508 -0.261390
3.14382 0.64151 5.83651 -0.033717 -0.421496 0.302111
4.71970 1.14708 7.24938 0.081019 -0.157897 0.084469
1.08127 1.56975 6.82623 -0.149251 -0.098384 0.094929
1.17377 3.51449 7.80012 0.249239 0.034398 -0.477173
1.67222 2.24655 4.75463 -0.119667 0.404568 -0.506218
0.25118 3.87766 4.32898 -0.411770 -0.089662 -0.016113
6.68909 2.91527 0.29137 -0.105678 -0.296413 0.071753
8.65781 3.76949 0.61726 0.239746 0.080018 -0.110793
8.28852 1.39301 8.19805 0.232560 0.192229 -0.056648
7.07283 2.36420 6.73397 -0.332511 -0.049353 -0.527078
6.54667 7.15891 7.57237 -0.200039 0.025695 0.367288
-0.43460 6.67181 8.09259 -0.102327 -0.235958 -0.193615
6.65468 5.46761 0.58577 0.081560 0.063177 -0.217286
5.87421 4.49311 7.78315 0.200678 -0.075462 -0.052314
7.20440 5.69372 3.69268 -0.028520 -0.214810 0.142621
5.48140 6.27352 4.92301 0.389980 0.042620 -0.064137
7.43946 4.44884 5.85758 -0.237120 0.167977 0.071650
-0.07143 5.96405 5.75383 1.000979 0.294681 -0.242270
-0.03753 8.43435 5.49504 0.008740 -0.088463 0.244178
0.07408 7.40015 3.54175 -0.237099 0.356888 0.012419
6.33207 8.70791 5.29815 0.114962 -0.090516 -0.008424
6.35151 8.04358 3.18146 0.057310 0.201287 0.068149
8.09048 0.55257 1.37465 -0.201148 0.250348 0.393954
6.86952 1.94540 2.64699 -0.292735 -0.405265 0.258171
0.99225 0.61728 3.18527 -0.199247 0.084105 0.645790
8.46723 1.56144 4.66744 -0.007981 -0.050637 -0.132116
2.71636 6.41904 8.98899 -0.526542 -0.387642 0.239261
3.35481 2.74771 6.62360 0.092833 0.041296 -0.181862
1.33271 5.45435 7.72064 -0.157406 0.070991 0.193444
8.80921 2.28674 2.27322 -0.363464 -0.475483 -0.311704
-----------------------------------------------------------------------------------
total drift: 0.000123 -0.001568 -0.001657
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.6242160552 eV
energy without entropy= -317.6378962886 energy(sigma->0) = -317.62877613
d Force = 0.2739157E-01[-0.471E-03, 0.553E-01] d Energy = 0.2726604E-01 0.126E-03
d Force =-0.1071076E+02[-0.108E+02,-0.106E+02] d Ewald =-0.1070956E+02-0.120E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5573819E+00 (-0.4028407E+02)
number of electron 338.0000027 magnetization
augmentation part 48.4161821 magnetization
free energy = -0.317066838575E+03 energy without entropy= -0.317080005332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.8432930E+00 (-0.9689148E+00)
number of electron 338.0000027 magnetization
augmentation part 48.4442724 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8677
0.8677
free energy = -0.317910131526E+03 energy without entropy= -0.317924722176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.6144471E-02 (-0.1327779E-01)
number of electron 338.0000027 magnetization
augmentation part 48.4020723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4637
1.0142 1.9132
free energy = -0.317903987055E+03 energy without entropy= -0.317918565609E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.8870636E-02 (-0.8958685E-02)
number of electron 338.0000027 magnetization
augmentation part 48.3896796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
2.2793 0.8722 0.7349
free energy = -0.317912857691E+03 energy without entropy= -0.317927147430E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.8224972E-04 (-0.1550301E-02)
number of electron 338.0000027 magnetization
augmentation part 48.3909173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3301
2.4710 0.9823 0.9823 0.8850
free energy = -0.317912939940E+03 energy without entropy= -0.317927489146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 6) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.9206194E-03 (-0.8920605E-03)
number of electron 338.0000027 magnetization
augmentation part 48.3899293 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3031
2.4703 1.0414 1.0414 0.9812 0.9812
free energy = -0.317912019321E+03 energy without entropy= -0.317926868225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.1333258E-04 (-0.1215515E-03)
number of electron 338.0000027 magnetization
augmentation part 48.3931198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.4925 1.0534 1.0534 1.1720 1.1720 0.8167
free energy = -0.317912032653E+03 energy without entropy= -0.317926945170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 8) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.2068141E-04 (-0.1175289E-04)
number of electron 338.0000027 magnetization
augmentation part 48.3931195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3319
2.5191 1.7519 1.0048 1.0048 1.0164 1.0132 1.0132
free energy = -0.317912011972E+03 energy without entropy= -0.317926946401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 9) ---------------------------------------
eigenvalue-minimisations : 2505
total energy-change (2. order) : 0.6532631E-05 (-0.1804209E-05)
number of electron 338.0000027 magnetization
augmentation part 48.3931195 magnetization
free energy = -0.317912005439E+03 energy without entropy= -0.317926985177E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3922 2 -57.5766 3 -60.4402 4 -58.7153 5 -58.4578
6 -60.7423 7 -59.0545 8 -58.9824 9 -58.9805 10 -58.9799
11 -59.2150 12 -58.9674 13 -58.9891 14 -59.2115 15 -58.7030
16 -58.8088 17 -57.8057 18 -58.4794 19 -81.3742 20 -81.4540
21 -81.0580 22 -81.4322 23 -81.1959 24 -81.1543 25 -81.6353
26 -81.6172 27 -81.5329 28 -81.5926 29 -81.4256 30 -81.3630
31 -81.7406 32 -82.1648 33 -81.8533 34 -81.7679 35 -81.5424
36 -82.0299 37 -81.5863 38 -81.7026 39 -81.9569 40 -82.1487
41 -81.6768 42 -81.8549 43 -81.6375 44 -81.8525 45 -82.2158
46 -82.1506 47 -81.6263 48 -81.5481 49 -81.8078 50 -81.6757
51 -81.0149 52 -81.0476 53 -81.5108 54 -81.7521 55 -77.2014
56 -77.5979 57 -38.3309 58 -37.9317
E-fermi : -2.2870 XC(G=0): -7.9280 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3985 2.00000
2 -28.2485 2.00000
3 -28.1225 2.00000
4 -28.0458 2.00000
5 -27.9768 2.00000
6 -27.8238 2.00000
7 -27.7571 2.00000
8 -27.6484 2.00000
9 -27.5503 2.00000
10 -27.3850 2.00000
11 -27.3040 2.00000
12 -27.1874 2.00000
13 -27.1001 2.00000
14 -27.0232 2.00000
15 -26.8441 2.00000
16 -26.5057 2.00000
17 -26.4429 2.00000
18 -26.2953 2.00000
19 -26.2112 2.00000
20 -26.0958 2.00000
21 -26.0769 2.00000
22 -26.0279 2.00000
23 -25.9505 2.00000
24 -25.9395 2.00000
25 -25.8898 2.00000
26 -25.7653 2.00000
27 -25.7247 2.00000
28 -25.7115 2.00000
29 -25.6836 2.00000
30 -25.6420 2.00000
31 -25.5740 2.00000
32 -25.5463 2.00000
33 -25.5183 2.00000
34 -25.4746 2.00000
35 -25.3213 2.00000
36 -25.0739 2.00000
37 -22.7691 2.00000
38 -22.3277 2.00000
39 -15.8649 2.00000
40 -15.8083 2.00000
41 -15.5008 2.00000
42 -15.0378 2.00000
43 -14.6261 2.00000
44 -14.4993 2.00000
45 -14.0176 2.00000
46 -13.8253 2.00000
47 -13.4515 2.00000
48 -13.0456 2.00000
49 -12.6660 2.00000
50 -12.5549 2.00000
51 -12.0895 2.00000
52 -11.8407 2.00000
53 -11.5336 2.00000
54 -11.3874 2.00000
55 -11.0881 2.00000
56 -11.0389 2.00000
57 -10.7716 2.00000
58 -10.7066 2.00000
59 -10.4985 2.00000
60 -10.4671 2.00000
61 -10.3456 2.00000
62 -10.2447 2.00000
63 -10.1459 2.00000
64 -10.1183 2.00000
65 -9.9869 2.00000
66 -9.9257 2.00000
67 -9.9048 2.00000
68 -9.8205 2.00000
69 -9.7837 2.00000
70 -9.7201 2.00000
71 -9.6802 2.00000
72 -9.5805 2.00000
73 -9.5713 2.00000
74 -9.4880 2.00000
75 -9.3762 2.00000
76 -9.3562 2.00000
77 -9.3167 2.00000
78 -9.2097 2.00000
79 -9.1713 2.00000
80 -9.0900 2.00000
81 -9.0607 2.00000
82 -9.0240 2.00000
83 -8.9349 2.00000
84 -8.8970 2.00000
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151 -4.4410 2.00000
152 -4.3468 2.00000
153 -4.3056 2.00000
154 -4.2900 2.00000
155 -4.2439 2.00000
156 -4.2352 2.00000
157 -4.2163 2.00000
158 -4.1196 2.00000
159 -4.0104 2.00000
160 -3.9898 2.00000
161 -3.8908 2.00000
162 -3.7681 2.00000
163 -3.5166 2.00000
164 -3.4091 2.00000
165 -3.1658 2.00000
166 -3.0726 2.00000
167 -2.8209 2.00105
168 -2.7310 2.00738
169 -2.4443 1.97313
170 3.3349 0.00000
171 3.6266 0.00000
172 3.9317 0.00000
173 4.3358 0.00000
174 4.4165 0.00000
175 4.5740 0.00000
176 4.6673 0.00000
177 4.9686 0.00000
178 5.1966 0.00000
179 5.3516 0.00000
180 5.4265 0.00000
181 5.5645 0.00000
182 5.8672 0.00000
183 5.9710 0.00000
184 6.0550 0.00000
185 6.2339 0.00000
186 6.4226 0.00000
187 6.5022 0.00000
188 6.6273 0.00000
189 6.6988 0.00000
190 6.8084 0.00000
191 6.8712 0.00000
192 7.0714 0.00000
193 7.2518 0.00000
194 7.3346 0.00000
195 7.4580 0.00000
196 7.6172 0.00000
197 7.6511 0.00000
198 7.8133 0.00000
199 7.9949 0.00000
200 8.0553 0.00000
201 8.0744 0.00000
202 8.2581 0.00000
203 8.3826 0.00000
204 8.4675 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
10.208 13.575 0.000 0.005 0.009 -0.001 -0.016 -0.028
13.575 18.052 0.001 0.007 0.012 -0.002 -0.021 -0.037
0.000 0.001 -4.368 0.009 -0.007 8.560 -0.016 0.013
0.005 0.007 0.009 -4.368 -0.000 -0.016 8.560 0.001
0.009 0.012 -0.007 -0.000 -4.364 0.013 0.001 8.552
-0.001 -0.002 8.560 -0.016 0.013 -18.913 0.033 -0.026
-0.016 -0.021 -0.016 8.560 0.001 0.033 -18.913 -0.004
-0.028 -0.037 0.013 0.001 8.552 -0.026 -0.004 -18.897
total augmentation occupancy for first ion, spin component: 1
7.438 -3.486 0.090 0.253 0.299 0.019 0.058 0.075
-3.486 1.854 -0.060 -0.233 -0.322 -0.012 -0.040 -0.053
0.090 -0.060 1.489 0.102 -0.100 0.142 -0.011 0.006
0.253 -0.233 0.102 1.420 -0.067 -0.011 0.130 -0.006
0.299 -0.322 -0.100 -0.067 1.466 0.006 -0.006 0.125
0.019 -0.012 0.142 -0.011 0.006 0.017 -0.004 0.002
0.058 -0.040 -0.011 0.130 -0.006 -0.004 0.015 -0.001
0.075 -0.053 0.006 -0.006 0.125 0.002 -0.001 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -673.93602 -2762.10655 -4924.83275 69.14930 71.21394 -30.58323
Hartree 7741.13207 5820.71369 3790.79193 153.53040 -53.07830 -51.62043
E(xc) -1776.29408 -1776.02583 -1776.13460 -0.42732 0.71274 -0.06888
Local -12266.98155 -8267.84297 -4071.30603 -241.83870 35.53779 99.56590
n-local -1554.27872 -1552.28584 -1550.18894 -1.54026 2.00788 1.61560
augment 646.03819 649.55199 647.55309 2.46123 -7.27195 -2.37856
Kinetic 7265.42951 7257.69242 7249.40851 20.72162 -45.10906 -16.03069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0090995 -24.4215891 -28.8272735 2.0562673 4.0130361 0.4997156
in kB -28.2168603 -52.9706586 -62.5266299 4.4600633 8.7043133 1.0838879
external PRESSURE = -47.9047163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.723E+02 -.511E+02 0.358E+01 -.819E+02 0.506E+02 -.899E+01 0.935E+01 0.331E+00 0.531E+01 -.167E-02 0.272E-02 0.423E-02
0.684E+02 -.717E+02 -.709E+02 -.726E+02 0.618E+02 0.694E+02 0.412E+01 0.961E+01 0.167E+01 0.402E-02 0.457E-02 0.667E-02
-.314E+02 -.112E+03 -.790E+02 0.315E+02 0.113E+03 0.774E+02 -.344E+00 -.859E+00 0.198E+01 0.352E-02 0.740E-02 0.362E-02
-.206E+02 -.382E+01 0.590E+02 0.199E+02 -.174E+01 -.510E+02 0.413E+00 0.593E+01 -.747E+01 0.518E-02 0.504E-03 -.219E-02
0.284E+02 -.208E+02 0.302E+02 -.345E+02 0.267E+02 -.298E+02 0.614E+01 -.588E+01 -.868E+00 -.111E-02 0.782E-03 -.743E-04
-.154E+02 0.121E+03 -.324E+02 0.152E+02 -.120E+03 0.326E+02 0.454E+00 -.104E+01 -.109E+00 -.382E-02 -.390E-02 -.217E-02
0.624E+02 0.193E+01 0.990E+01 -.713E+02 0.172E+01 -.172E+02 0.860E+01 -.361E+01 0.713E+01 0.584E-02 -.247E-02 0.246E-02
0.316E+01 -.470E+02 -.181E+02 -.733E+00 0.528E+02 0.275E+02 -.251E+01 -.525E+01 -.936E+01 0.815E-02 -.348E-02 -.582E-03
-.217E+02 0.131E+01 -.473E+02 0.216E+02 0.150E+01 0.377E+02 -.166E+00 -.282E+01 0.952E+01 0.239E-02 0.459E-03 0.274E-02
-.337E+02 0.173E+02 -.573E+02 0.393E+02 -.924E+01 0.575E+02 -.540E+01 -.829E+01 -.803E+00 0.337E-02 -.170E-02 0.378E-02
-.238E+01 -.581E+02 -.836E+02 0.100E+01 0.492E+02 0.803E+02 0.105E+01 0.885E+01 0.337E+01 -.102E-02 0.263E-02 0.317E-02
-.721E+02 -.691E+02 -.111E+03 0.815E+02 0.692E+02 0.108E+03 -.932E+01 0.706E-01 0.353E+01 -.229E-02 0.232E-02 0.298E-02
0.251E+02 -.655E+02 0.507E+02 -.192E+02 0.714E+02 -.459E+02 -.553E+01 -.568E+01 -.489E+01 -.584E-02 0.365E-02 -.281E-02
0.672E+02 -.119E+03 -.959E+01 -.743E+02 0.126E+03 0.118E+02 0.736E+01 -.780E+01 -.249E+01 -.304E-02 0.351E-02 0.710E-03
0.230E+02 -.327E+02 0.115E+03 -.300E+02 0.380E+02 -.119E+03 0.723E+01 -.561E+01 0.323E+01 0.297E-02 -.135E-04 -.627E-02
0.495E+02 -.166E+02 0.783E+02 -.420E+02 0.112E+02 -.768E+02 -.739E+01 0.547E+01 -.167E+01 -.385E-02 0.435E-03 -.460E-02
-.427E+02 -.399E+02 0.817E+02 0.512E+02 0.442E+02 -.782E+02 -.850E+01 -.444E+01 -.354E+01 0.342E-02 -.517E-02 -.365E-02
0.230E+02 0.460E+02 0.156E+03 -.314E+02 -.509E+02 -.162E+03 0.795E+01 0.480E+01 0.575E+01 0.604E-02 -.388E-02 -.481E-02
-.794E+02 0.264E+03 -.406E+03 0.916E+02 -.296E+03 0.449E+03 -.118E+02 0.323E+02 -.431E+02 -.620E-02 0.544E-02 0.114E-01
-.739E+02 -.442E+03 -.357E+02 0.113E+03 0.481E+03 0.257E+02 -.388E+02 -.388E+02 0.100E+02 -.101E-01 0.619E-02 0.443E-02
-.305E+02 -.450E+03 -.617E+01 0.248E+02 0.498E+03 -.241E+02 0.578E+01 -.472E+02 0.304E+02 0.928E-02 0.570E-02 0.831E-02
0.807E+02 0.315E+03 -.201E+03 -.106E+03 -.364E+03 0.195E+03 0.252E+02 0.487E+02 0.682E+01 0.111E-01 0.579E-02 0.499E-02
0.739E+02 -.346E+03 -.170E+03 -.103E+03 0.372E+03 0.210E+03 0.289E+02 -.261E+02 -.403E+02 0.144E-01 0.136E-01 -.472E-02
-.344E+03 -.457E+02 -.243E+03 0.394E+03 0.343E+02 0.263E+03 -.506E+02 0.118E+02 -.198E+02 -.584E-02 0.921E-02 0.455E-02
-.205E+03 0.105E+03 0.513E+03 0.221E+03 -.116E+03 -.566E+03 -.162E+02 0.101E+02 0.531E+02 0.805E-02 0.322E-03 -.106E-01
-.666E+02 -.409E+03 0.235E+03 0.586E+02 0.463E+03 -.238E+03 0.774E+01 -.541E+02 0.355E+01 0.128E-01 0.716E-02 -.670E-02
-.203E+03 0.357E+02 0.348E+03 0.252E+03 -.319E+02 -.373E+03 -.496E+02 -.353E+01 0.254E+02 -.101E-01 0.268E-02 -.500E-02
-.142E+03 0.147E+03 0.463E+03 0.176E+03 -.139E+03 -.509E+03 -.341E+02 -.813E+01 0.462E+02 -.131E-01 -.684E-02 -.858E-02
0.557E+02 0.431E+03 0.980E+02 -.935E+02 -.472E+03 -.112E+03 0.382E+02 0.408E+02 0.144E+02 0.123E-02 -.636E-02 -.683E-02
-.796E+02 0.308E+03 -.474E+03 0.110E+03 -.328E+03 0.517E+03 -.301E+02 0.195E+02 -.432E+02 -.117E-01 -.594E-02 0.219E-02
-.152E+03 0.451E+03 -.243E+03 0.175E+03 -.505E+03 0.245E+03 -.231E+02 0.538E+02 -.122E+01 0.115E-01 -.689E-02 0.354E-02
-.134E+03 0.196E+02 -.332E+03 0.160E+03 0.441E+01 0.373E+03 -.256E+02 -.235E+02 -.404E+02 0.112E-01 0.395E-03 0.802E-02
-.215E+03 0.299E+03 0.351E+03 0.237E+03 -.349E+03 -.373E+03 -.218E+02 0.495E+02 0.208E+02 0.131E-01 -.967E-02 -.847E-02
0.153E+03 -.811E+02 0.421E+03 -.190E+03 0.100E+03 -.457E+03 0.365E+02 -.196E+02 0.360E+02 0.116E-01 -.452E-02 -.394E-02
0.366E+03 0.288E+03 -.348E+03 -.406E+03 -.316E+03 0.374E+03 0.401E+02 0.275E+02 -.260E+02 -.525E-02 -.260E-02 0.553E-02
-.194E+03 -.212E+02 -.387E+03 0.234E+03 0.296E+02 0.426E+03 -.396E+02 -.834E+01 -.389E+02 0.108E-01 -.588E-03 0.108E-02
-.369E+02 0.464E+03 -.284E+03 0.430E+02 -.513E+03 0.310E+03 -.592E+01 0.496E+02 -.261E+02 0.865E-02 -.640E-02 0.903E-02
0.247E+03 0.236E+03 0.988E+02 -.291E+03 -.247E+03 -.133E+03 0.445E+02 0.106E+02 0.339E+02 -.201E-02 -.380E-02 0.235E-02
0.233E+03 -.455E+03 -.264E+03 -.272E+03 0.497E+03 0.268E+03 0.388E+02 -.418E+02 -.431E+01 -.822E-02 0.218E-02 0.521E-02
-.218E+03 -.327E+03 -.357E+03 0.262E+03 0.351E+03 0.380E+03 -.437E+02 -.243E+02 -.229E+02 0.934E-02 0.514E-02 0.102E-01
0.110E+03 -.258E+03 -.477E+03 -.123E+03 0.278E+03 0.527E+03 0.135E+02 -.200E+02 -.497E+02 -.965E-02 0.550E-02 0.477E-02
0.186E+03 0.100E+03 -.124E+03 -.234E+03 -.121E+03 0.102E+03 0.480E+02 0.205E+02 0.220E+02 -.107E-01 0.402E-02 0.649E-02
0.421E+02 0.176E+03 0.495E+03 -.277E+02 -.205E+03 -.539E+03 -.145E+02 0.295E+02 0.442E+02 -.985E-02 0.812E-02 -.625E-02
0.368E+03 -.131E+03 0.233E+03 -.426E+03 0.123E+03 -.228E+03 0.577E+02 0.754E+01 -.534E+01 -.136E-01 0.678E-02 -.759E-02
0.978E+02 0.209E+03 0.170E+03 -.108E+03 -.262E+03 -.179E+03 0.998E+01 0.534E+02 0.897E+01 -.461E-02 0.408E-02 0.135E-02
-.247E+03 -.136E+03 0.637E+02 0.301E+03 0.144E+03 -.755E+02 -.535E+02 -.772E+01 0.118E+02 0.419E-02 0.574E-02 0.175E-02
-.206E+03 -.280E+02 -.255E+03 0.230E+03 0.308E+02 0.303E+03 -.240E+02 -.289E+01 -.487E+02 0.870E-02 0.183E-02 -.605E-02
-.247E+03 0.126E+03 0.388E+03 0.275E+03 -.164E+03 -.417E+03 -.285E+02 0.384E+02 0.288E+02 0.136E-01 0.766E-02 -.131E-01
0.282E+03 -.176E+03 -.116E+03 -.309E+03 0.209E+03 0.152E+03 0.268E+02 -.334E+02 -.368E+02 -.109E-01 -.323E-02 -.738E-02
0.373E+03 -.862E+02 0.488E+03 -.399E+03 0.914E+02 -.537E+03 0.262E+02 -.500E+01 0.484E+02 -.139E-01 0.191E-03 -.571E-02
0.170E+02 0.265E+03 0.245E+03 -.191E+02 -.300E+03 -.287E+03 0.202E+01 0.346E+02 0.417E+02 0.900E-02 -.817E-02 -.202E-02
0.425E+03 -.800E+02 0.643E+02 -.475E+03 0.102E+03 -.567E+02 0.497E+02 -.222E+02 -.732E+01 -.950E-02 -.605E-02 -.337E-02
-.495E+03 0.917E+02 0.375E+03 0.546E+03 -.955E+02 -.391E+03 -.513E+02 0.390E+01 0.169E+02 0.189E-01 -.694E-02 -.113E-01
0.158E+03 -.691E+02 0.107E+02 -.170E+03 0.101E+03 0.286E+02 0.119E+02 -.321E+02 -.392E+02 0.722E-02 -.749E-02 -.678E-02
-.636E+02 -.464E+03 -.170E+03 0.777E+02 0.507E+03 0.170E+03 -.143E+02 -.426E+02 -.121E+00 0.267E-02 0.790E-02 0.106E-01
0.140E+02 0.169E+03 -.227E+03 -.369E+02 -.172E+03 0.264E+03 0.230E+02 0.222E+01 -.364E+02 -.175E-02 -.286E-02 0.674E-04
0.425E+02 -.400E+01 -.238E+02 -.480E+02 0.113E+01 0.242E+02 0.556E+01 0.297E+01 -.283E+00 0.160E-02 0.893E-03 0.160E-02
-.474E+02 -.387E+02 0.248E+02 0.507E+02 0.428E+02 -.261E+02 -.368E+01 -.449E+01 0.930E+00 0.171E-02 -.103E-02 -.790E-03
-----------------------------------------------------------------------------------------------
0.271E+02 -.651E+02 0.155E+02 0.355E-13 0.590E-12 0.810E-12 -.272E+02 0.650E+02 -.155E+02 0.657E-01 0.356E-01 -.146E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.45471 5.09795 7.24577 -0.208363 -0.160761 -0.098824
2.27340 5.99571 7.71657 -0.100306 -0.239178 0.232121
2.64665 5.61453 1.05328 -0.187138 0.066034 0.441734
2.43850 4.31711 5.00758 -0.302057 0.360731 0.521108
3.52547 4.02106 6.05968 0.005650 0.000805 -0.463310
4.01018 1.60102 6.20257 0.238138 -0.038820 0.018942
0.57792 2.79011 6.78523 -0.303948 0.038665 -0.116445
1.15084 3.37202 5.25127 -0.074368 0.548722 -0.011673
7.73258 3.58633 8.69184 -0.337048 -0.013820 -0.063581
8.14618 2.57515 7.52454 0.286299 -0.231160 -0.529517
7.45726 6.16782 7.51815 -0.330493 -0.046937 -0.001035
6.98777 4.93585 8.39398 0.060601 0.138226 0.125068
6.80681 6.42295 4.77350 0.403214 0.207905 -0.082298
7.64370 5.79135 5.99217 0.306676 0.002646 -0.302301
8.44166 8.36015 4.22205 0.322557 -0.329868 -0.293540
6.98505 7.91618 4.37990 0.103355 0.056391 -0.154727
8.09140 1.41425 2.39913 0.025465 -0.104212 -0.074895
8.71615 0.71268 3.60243 -0.391904 -0.159445 -0.281720
3.72503 4.33334 8.33678 0.357188 -0.028540 -0.005464
4.40733 6.02562 7.00163 0.045086 0.182422 0.043021
2.14839 7.12306 6.98018 0.121553 0.243607 0.151731
2.00522 4.43585 0.84773 -0.050418 0.188357 0.292815
1.95199 6.24465 2.02661 0.099889 0.362627 0.160697
3.88466 5.33654 1.54096 -0.174096 0.374329 0.009772
2.81567 4.03059 3.73869 0.305934 -0.323457 0.002939
2.23652 5.67352 4.99883 -0.251635 -0.457351 0.062453
4.74037 4.12140 5.45506 -0.110631 0.258144 0.101525
4.79592 1.80820 5.12986 0.086942 -0.330311 -0.028909
3.11751 0.65068 5.86686 0.397936 -0.232921 0.216187
4.74405 1.12668 7.24162 -0.111022 -0.012255 -0.241514
1.09833 1.55735 6.80923 -0.249026 -0.310786 0.175481
1.20932 3.49113 7.76319 0.444006 0.487804 -0.015135
1.68090 2.24467 4.76921 0.168300 -0.483363 -0.867623
0.24337 3.85097 4.35636 -0.165216 -0.204558 0.195948
6.72658 2.90016 0.28126 -0.004365 -0.279840 0.083072
8.69655 3.77358 0.58146 0.166152 0.067118 -0.110594
8.32717 1.39869 8.17934 0.120816 0.054726 0.135227
7.09059 2.36174 6.71128 0.117878 -0.008394 -0.087580
6.52037 7.14088 7.59609 -0.206135 0.128025 0.225007
-0.45142 6.69253 8.06747 0.086773 -0.215165 -0.127828
6.68604 5.44715 0.58991 0.090824 0.144546 -0.210435
5.87045 4.46001 7.81501 0.233618 0.157711 -0.156370
7.20280 5.68480 3.69015 -0.079088 -0.170804 0.110108
5.48047 6.27391 4.91299 0.024846 0.153090 -0.022968
7.42160 4.45465 5.85383 -0.344244 0.176856 0.092166
-0.06899 5.95823 5.73692 -0.094511 0.223208 -0.017893
-0.03345 8.42655 5.47214 -0.022372 -0.096864 0.019439
0.06509 7.40435 3.50487 -0.108849 0.299761 -0.074870
6.36055 8.71143 5.28550 0.010064 -0.056763 0.050160
6.35836 8.04136 3.16891 -0.034258 0.184532 0.034504
8.05229 0.51620 1.36988 -0.153783 0.061900 0.057413
6.85463 1.93335 2.62093 -0.206390 -0.389923 0.284104
0.98195 0.62993 3.18949 0.401939 0.096225 0.456900
8.46167 1.56390 4.64244 -0.019832 0.060032 0.117394
2.70859 6.44310 8.99833 -0.224611 0.082674 0.396809
3.38713 2.75887 6.64815 0.122662 -0.247326 -0.130452
1.31975 5.48063 7.76523 0.004437 0.106181 0.115116
8.79387 2.25895 2.21542 -0.312691 -0.341180 -0.357458
-----------------------------------------------------------------------------------
total drift: -0.003303 -0.002788 -0.002541
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.9120054394 eV
energy without entropy= -317.9269851771 energy(sigma->0) = -317.91699869
d Force = 0.2875142E+00[ 0.115E+00, 0.460E+00] d Energy = 0.2877894E+00-0.275E-03
d Force =-0.2012049E+02[-0.208E+02,-0.194E+02] d Ewald =-0.2010974E+02-0.108E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.287789 1 .order -0.287514 -0.459606 -0.115423
(g-gl).g = 0.731E+00 g.g = 0.781E+00 gl.gl = 0.850E+00
g(Force) = 0.781E+00 g(Stress)= 0.000E+00 ortho =-0.212E-02
gamma = 0.86007
trial = 0.59001
opt step = 0.78788 (harmonic = 0.78788) maximal distance =0.06932817
next E = -317.931084 (d E = -0.30687)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6843070E-01 (-0.4535884E+01)
number of electron 338.0000029 magnetization
augmentation part 48.4022887 magnetization
free energy = -0.317843581275E+03 energy without entropy= -0.317858703932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 2) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.8571523E-01 (-0.1001372E+00)
number of electron 338.0000029 magnetization
augmentation part 48.4016123 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9100
0.9100
free energy = -0.317929296509E+03 energy without entropy= -0.317945320920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 3) ---------------------------------------
eigenvalue-minimisations : 3867
total energy-change (2. order) : 0.2071481E-04 (-0.1335276E-02)
number of electron 338.0000029 magnetization
augmentation part 48.3987726 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5602
1.0235 2.0969
free energy = -0.317929275794E+03 energy without entropy= -0.317945358870E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 4) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.1546579E-02 (-0.1100363E-02)
number of electron 338.0000029 magnetization
augmentation part 48.3984053 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2956
2.3230 0.9298 0.6340
free energy = -0.317930822373E+03 energy without entropy= -0.317946892205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1308926E-03 (-0.1981512E-03)
number of electron 338.0000029 magnetization
augmentation part 48.3984182 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2892
2.4469 0.9001 0.9049 0.9049
free energy = -0.317930691480E+03 energy without entropy= -0.317946923598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 6) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.1527376E-03 (-0.1069878E-03)
number of electron 338.0000029 magnetization
augmentation part 48.3980130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2833
2.4662 1.0155 1.0155 0.9595 0.9595
free energy = -0.317930538742E+03 energy without entropy= -0.317946947263E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 7) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.1849221E-05 (-0.1769097E-04)
number of electron 338.0000029 magnetization
augmentation part 48.3983643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
2.5201 1.5515 0.9686 0.9686 1.0791 0.7994
free energy = -0.317930540592E+03 energy without entropy= -0.317947045871E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 47( 8) ---------------------------------------
eigenvalue-minimisations : 2262
total energy-change (2. order) : 0.3962850E-05 (-0.1001670E-05)
number of electron 338.0000029 magnetization
augmentation part 48.3983643 magnetization
free energy = -0.317930536629E+03 energy without entropy= -0.317947112040E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.575 0.000 0.005 0.009 -0.001 -0.016 -0.028
13.575 18.053 0.000 0.007 0.012 -0.002 -0.021 -0.037
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0.005 0.007 0.008 -4.368 -0.000 -0.016 8.560 0.001
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-0.016 -0.021 -0.016 8.560 0.001 0.032 -18.915 -0.004
-0.028 -0.037 0.013 0.001 8.553 -0.026 -0.004 -18.900
total augmentation occupancy for first ion, spin component: 1
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0.088 -0.058 1.486 0.104 -0.104 0.141 -0.011 0.005
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0.295 -0.321 -0.104 -0.066 1.463 0.005 -0.006 0.124
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0.074 -0.053 0.005 -0.006 0.124 0.002 -0.001 0.014
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -676.26218 -2739.04345 -4938.50647 68.26686 93.80744 -40.65779
Hartree 7736.76308 5843.34841 3779.70237 154.87668 -37.83605 -55.27207
E(xc) -1776.38203 -1776.13247 -1776.24853 -0.43862 0.73552 -0.09421
Local -12260.01362 -8313.46103 -4046.66913 -242.97011 -1.33861 112.25635
n-local -1554.31973 -1552.51903 -1550.46006 -1.45574 1.87183 1.79239
augment 645.93458 649.58092 647.65517 2.49958 -7.27296 -2.36953
Kinetic 7265.32567 7258.40242 7250.49351 20.99013 -45.27679 -15.74534
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0727260 -23.9427301 -28.1516220 1.7687814 4.6903909 -0.0902029
in kB -28.3548668 -51.9320089 -61.0611354 3.8365037 10.1735024 -0.1956510
external PRESSURE = -47.1160037 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.279E+02 -.673E+02 0.171E+02 0.355E-13 -.114E-11 0.444E-12 -.280E+02 0.672E+02 -.171E+02 0.356E-01 0.377E-01 0.220E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.44621 5.10129 7.25738 0.039308 -0.158119 -0.105072
2.27059 6.00585 7.72329 -0.302569 -0.427717 0.267044
2.64782 5.62835 1.05900 -0.312899 -0.176141 0.291400
2.43396 4.31246 5.01791 -0.286421 0.479481 0.735912
3.52514 4.02748 6.07089 0.007902 -0.084372 -0.550267
4.01203 1.60023 6.20286 0.270407 -0.002397 0.087292
0.58563 2.78724 6.77842 -0.365913 -0.042237 -0.116322
1.15249 3.35679 5.26229 -0.257352 0.994854 -0.113578
7.74114 3.58500 8.68406 -0.338531 0.003085 0.011294
8.15579 2.57592 7.52229 0.161164 -0.264425 -0.770176
7.45531 6.16919 7.51399 -0.472305 -0.095921 0.048328
6.99049 4.93316 8.39235 0.074316 0.061990 0.106479
6.80300 6.42369 4.77002 0.557414 0.170415 -0.094141
7.63354 5.79239 5.98850 0.674112 0.022475 -0.331754
8.44166 8.36022 4.21037 0.383934 -0.364176 -0.098781
6.98954 7.91461 4.37477 0.015185 0.096413 -0.179414
8.08604 1.40864 2.38649 0.055451 -0.135230 0.173397
8.71860 0.71393 3.59988 -0.696467 -0.142780 -0.513775
3.72184 4.33565 8.34844 0.286677 0.033440 -0.074741
4.40550 6.02746 7.01781 0.008866 0.161482 0.012218
2.13748 7.12769 6.98245 0.180259 0.267344 0.155027
2.00366 4.44682 0.84919 -0.021562 0.218890 0.316054
1.94860 6.25159 2.02610 0.061238 0.472841 0.295381
3.88189 5.34625 1.54686 -0.110789 0.401392 0.032536
2.81433 4.02895 3.75610 0.355467 -0.352769 -0.210190
2.22431 5.67014 5.01006 -0.236102 -0.504725 0.052790
4.74046 4.13444 5.46347 -0.190368 0.220777 0.135697
4.79397 1.80805 5.12486 -0.010260 -0.360212 0.052073
3.10868 0.65376 5.87704 0.553615 -0.171055 0.187648
4.75221 1.11983 7.23901 -0.182881 0.038085 -0.350036
1.10406 1.55320 6.80352 -0.288104 -0.384442 0.210593
1.22124 3.48330 7.75080 0.512511 0.646311 0.151734
1.68381 2.24404 4.77410 0.284211 -0.809722 -1.014610
0.24075 3.84202 4.36555 -0.092439 -0.236493 0.259162
6.73915 2.89509 0.27786 0.031913 -0.273883 0.086415
8.70954 3.77495 0.56946 0.141811 0.063610 -0.113818
8.34013 1.40060 8.17307 0.083301 0.006117 0.201370
7.09654 2.36092 6.70367 0.255698 0.005243 0.049918
6.51155 7.13483 7.60404 -0.200784 0.155082 0.177547
-0.45706 6.69948 8.05905 0.149929 -0.208034 -0.105160
6.69656 5.44029 0.59129 0.093225 0.170997 -0.210210
5.86920 4.44891 7.82569 0.251709 0.239428 -0.188948
7.20226 5.68180 3.68930 -0.096906 -0.155410 0.098273
5.48015 6.27404 4.90963 -0.102692 0.191279 -0.015747
7.41562 4.45660 5.85258 -0.379914 0.179385 0.098208
-0.06817 5.95628 5.73124 -0.417208 0.208373 0.050451
-0.03209 8.42394 5.46446 -0.028568 -0.100041 -0.049038
0.06208 7.40576 3.49250 -0.064297 0.278780 -0.107366
6.37010 8.71261 5.28126 -0.024539 -0.047083 0.067763
6.36065 8.04062 3.16470 -0.067216 0.178356 0.024048
8.03949 0.50400 1.36829 -0.139336 -0.003471 -0.050863
6.84963 1.92931 2.61219 -0.179886 -0.384577 0.289660
0.97850 0.63417 3.19091 0.627267 0.100410 0.388435
8.45980 1.56473 4.63406 -0.027695 0.100352 0.207557
2.70599 6.45117 9.00146 -0.123252 0.244705 0.449591
3.39796 2.76261 6.65639 0.139323 -0.342668 -0.118935
1.31540 5.48945 7.78018 0.058298 0.117416 0.086473
8.78873 2.24963 2.19603 -0.297259 -0.300708 -0.374827
-----------------------------------------------------------------------------------
total drift: -0.006402 0.003152 0.004291
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -317.9305366288 eV
energy without entropy= -317.9471120400 energy(sigma->0) = -317.93606177
d Force = 0.1878258E-01[-0.114E-02, 0.387E-01] d Energy = 0.1853119E-01 0.251E-03
d Force =-0.7063671E+01[-0.715E+01,-0.698E+01] d Ewald =-0.7063223E+01-0.448E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5855146E+00 (-0.3930412E+02)
number of electron 338.0000021 magnetization
augmentation part 48.4098284 magnetization
free energy = -0.317345025958E+03 energy without entropy= -0.317357980521E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 2) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.8354748E+00 (-0.9595643E+00)
number of electron 338.0000021 magnetization
augmentation part 48.4428596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8611
0.8611
free energy = -0.318180500778E+03 energy without entropy= -0.318194055911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 3) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.8049994E-02 (-0.1310481E-01)
number of electron 338.0000021 magnetization
augmentation part 48.3971061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4655
1.0070 1.9240
free energy = -0.318172450784E+03 energy without entropy= -0.318185763197E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 4) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.7952982E-02 (-0.9304985E-02)
number of electron 338.0000021 magnetization
augmentation part 48.3806175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.2780 0.8717 0.7227
free energy = -0.318180403766E+03 energy without entropy= -0.318193135994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 5) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.1701955E-03 (-0.1745191E-02)
number of electron 338.0000021 magnetization
augmentation part 48.3826287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
2.4566 0.9645 0.9645 0.8862
free energy = -0.318180573962E+03 energy without entropy= -0.318193320258E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 6) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1078266E-02 (-0.9198444E-03)
number of electron 338.0000021 magnetization
augmentation part 48.3830002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.4590 0.9984 0.9984 0.9911 0.9911
free energy = -0.318179495696E+03 energy without entropy= -0.318192321842E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 7) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.2060478E-04 (-0.1343989E-03)
number of electron 338.0000021 magnetization
augmentation part 48.3861300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2782
2.4724 1.0489 1.0489 1.1466 1.1466 0.8056
free energy = -0.318179516300E+03 energy without entropy= -0.318192331470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 8) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.2396369E-04 (-0.1054016E-04)
number of electron 338.0000021 magnetization
augmentation part 48.3862220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3477
2.5061 1.9047 1.0125 1.0125 0.9701 1.0138 1.0138
free energy = -0.318179492337E+03 energy without entropy= -0.318192282639E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 48( 9) ---------------------------------------
eigenvalue-minimisations : 2604
total energy-change (2. order) : 0.6752118E-05 (-0.2689413E-05)
number of electron 338.0000021 magnetization
augmentation part 48.3862220 magnetization
free energy = -0.318179485585E+03 energy without entropy= -0.318192255452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3817 2 -57.5930 3 -60.4579 4 -58.7953 5 -58.4905
6 -60.6781 7 -59.1142 8 -59.0316 9 -58.9650 10 -59.0517
11 -59.2068 12 -58.9741 13 -58.9962 14 -59.2294 15 -58.7292
16 -58.8038 17 -57.8309 18 -58.4646 19 -81.3237 20 -81.3032
21 -80.9986 22 -81.3656 23 -81.3433 24 -81.2553 25 -81.4848
26 -81.8661 27 -81.6032 28 -81.5675 29 -81.2942 30 -81.3522
31 -81.6261 32 -82.1032 33 -81.5883 34 -81.8105 35 -81.5790
36 -81.9397 37 -81.6541 38 -81.7143 39 -81.9244 40 -82.1070
41 -81.7530 42 -81.7930 43 -81.6823 44 -81.8017 45 -82.2965
46 -82.1357 47 -81.5045 48 -81.8256 49 -81.7747 50 -81.7066
51 -81.1208 52 -80.9852 53 -81.4521 54 -81.6977 55 -77.1546
56 -77.4871 57 -38.4041 58 -38.0709
E-fermi : -2.2970 XC(G=0): -7.9234 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3851 2.00000
2 -28.1831 2.00000
3 -28.1224 2.00000
4 -28.0652 2.00000
5 -27.9822 2.00000
6 -27.8127 2.00000
7 -27.7495 2.00000
8 -27.6121 2.00000
9 -27.5239 2.00000
10 -27.3253 2.00000
11 -27.2715 2.00000
12 -27.1525 2.00000
13 -27.0590 2.00000
14 -26.9790 2.00000
15 -26.9041 2.00000
16 -26.5647 2.00000
17 -26.5063 2.00000
18 -26.3290 2.00000
19 -26.1232 2.00000
20 -26.0424 2.00000
21 -26.0076 2.00000
22 -25.9895 2.00000
23 -25.9393 2.00000
24 -25.8699 2.00000
25 -25.8195 2.00000
26 -25.7526 2.00000
27 -25.7142 2.00000
28 -25.6873 2.00000
29 -25.6616 2.00000
30 -25.6075 2.00000
31 -25.5604 2.00000
32 -25.5301 2.00000
33 -25.4929 2.00000
34 -25.4570 2.00000
35 -25.3996 2.00000
36 -25.0818 2.00000
37 -22.6058 2.00000
38 -22.3173 2.00000
39 -15.9206 2.00000
40 -15.8366 2.00000
41 -15.4983 2.00000
42 -15.0910 2.00000
43 -14.7324 2.00000
44 -14.5281 2.00000
45 -14.1385 2.00000
46 -13.8608 2.00000
47 -13.4905 2.00000
48 -13.0780 2.00000
49 -12.6946 2.00000
50 -12.5687 2.00000
51 -12.1109 2.00000
52 -11.8551 2.00000
53 -11.5342 2.00000
54 -11.3663 2.00000
55 -11.0915 2.00000
56 -11.0345 2.00000
57 -10.8013 2.00000
58 -10.7413 2.00000
59 -10.5101 2.00000
60 -10.4537 2.00000
61 -10.3299 2.00000
62 -10.2616 2.00000
63 -10.1387 2.00000
64 -10.1203 2.00000
65 -9.9853 2.00000
66 -9.9566 2.00000
67 -9.9160 2.00000
68 -9.7874 2.00000
69 -9.7618 2.00000
70 -9.7396 2.00000
71 -9.6953 2.00000
72 -9.5994 2.00000
73 -9.5496 2.00000
74 -9.4946 2.00000
75 -9.3665 2.00000
76 -9.3586 2.00000
77 -9.3256 2.00000
78 -9.2160 2.00000
79 -9.1338 2.00000
80 -9.0836 2.00000
81 -9.0613 2.00000
82 -9.0105 2.00000
83 -8.9191 2.00000
84 -8.8436 2.00000
85 -8.7922 2.00000
86 -8.7084 2.00000
87 -8.6861 2.00000
88 -8.5603 2.00000
89 -8.5361 2.00000
90 -8.2666 2.00000
91 -8.2209 2.00000
92 -8.1325 2.00000
93 -7.8837 2.00000
94 -7.2884 2.00000
95 -7.1614 2.00000
96 -6.9721 2.00000
97 -6.8878 2.00000
98 -6.7514 2.00000
99 -6.6374 2.00000
100 -6.5878 2.00000
101 -6.5032 2.00000
102 -6.4577 2.00000
103 -6.4368 2.00000
104 -6.3599 2.00000
105 -6.3256 2.00000
106 -6.2971 2.00000
107 -6.1813 2.00000
108 -6.1358 2.00000
109 -6.0383 2.00000
110 -5.9887 2.00000
111 -5.9714 2.00000
112 -5.8861 2.00000
113 -5.8522 2.00000
114 -5.8465 2.00000
115 -5.8113 2.00000
116 -5.7595 2.00000
117 -5.7038 2.00000
118 -5.6819 2.00000
119 -5.6609 2.00000
120 -5.5855 2.00000
121 -5.5484 2.00000
122 -5.5409 2.00000
123 -5.4980 2.00000
124 -5.4716 2.00000
125 -5.4120 2.00000
126 -5.3620 2.00000
127 -5.2831 2.00000
128 -5.2725 2.00000
129 -5.2408 2.00000
130 -5.2217 2.00000
131 -5.1567 2.00000
132 -5.1242 2.00000
133 -5.1097 2.00000
134 -5.0259 2.00000
135 -5.0145 2.00000
136 -4.9840 2.00000
137 -4.9659 2.00000
138 -4.9002 2.00000
139 -4.8703 2.00000
140 -4.8486 2.00000
141 -4.8294 2.00000
142 -4.7657 2.00000
143 -4.7396 2.00000
144 -4.6938 2.00000
145 -4.6701 2.00000
146 -4.6248 2.00000
147 -4.5935 2.00000
148 -4.5422 2.00000
149 -4.4831 2.00000
150 -4.4233 2.00000
151 -4.3613 2.00000
152 -4.3325 2.00000
153 -4.2960 2.00000
154 -4.2854 2.00000
155 -4.2376 2.00000
156 -4.2012 2.00000
157 -4.1016 2.00000
158 -4.0673 2.00000
159 -4.0476 2.00000
160 -3.9838 2.00000
161 -3.9371 2.00000
162 -3.7240 2.00000
163 -3.5508 2.00000
164 -3.4587 2.00000
165 -3.1739 2.00000
166 -3.1163 2.00000
167 -2.8508 2.00064
168 -2.7936 2.00250
169 -2.4701 2.00993
170 3.3519 0.00000
171 3.7437 0.00000
172 3.9996 0.00000
173 4.2670 0.00000
174 4.3333 0.00000
175 4.5657 0.00000
176 4.6030 0.00000
177 4.8859 0.00000
178 5.0497 0.00000
179 5.1985 0.00000
180 5.4819 0.00000
181 5.5033 0.00000
182 5.5653 0.00000
183 5.7566 0.00000
184 6.0536 0.00000
185 6.2317 0.00000
186 6.4993 0.00000
187 6.5913 0.00000
188 6.6668 0.00000
189 6.7831 0.00000
190 7.0157 0.00000
191 7.1272 0.00000
192 7.1907 0.00000
193 7.3523 0.00000
194 7.4893 0.00000
195 7.5602 0.00000
196 7.6720 0.00000
197 7.7125 0.00000
198 7.7753 0.00000
199 7.9662 0.00000
200 8.0159 0.00000
201 8.0971 0.00000
202 8.2012 0.00000
203 8.2470 0.00000
204 8.3734 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3700 2.00000
2 -28.1979 2.00000
3 -28.1191 2.00000
4 -28.0809 2.00000
5 -27.9868 2.00000
6 -27.8180 2.00000
7 -27.7445 2.00000
8 -27.5955 2.00000
9 -27.5078 2.00000
10 -27.3943 2.00000
11 -27.2325 2.00000
12 -27.1393 2.00000
13 -27.0404 2.00000
14 -27.0015 2.00000
15 -26.9079 2.00000
16 -26.5603 2.00000
17 -26.5083 2.00000
18 -26.3361 2.00000
19 -26.1197 2.00000
20 -26.0402 2.00000
21 -26.0195 2.00000
22 -25.9910 2.00000
23 -25.9340 2.00000
24 -25.8724 2.00000
25 -25.8176 2.00000
26 -25.7462 2.00000
27 -25.7208 2.00000
28 -25.6949 2.00000
29 -25.6699 2.00000
30 -25.6019 2.00000
31 -25.5613 2.00000
32 -25.5316 2.00000
33 -25.4876 2.00000
34 -25.4584 2.00000
35 -25.4016 2.00000
36 -25.0825 2.00000
37 -22.6061 2.00000
38 -22.3177 2.00000
39 -15.9091 2.00000
40 -15.8504 2.00000
41 -15.5040 2.00000
42 -15.0924 2.00000
43 -14.7180 2.00000
44 -14.5137 2.00000
45 -14.1733 2.00000
46 -13.8395 2.00000
47 -13.4883 2.00000
48 -13.0863 2.00000
49 -12.6806 2.00000
50 -12.5876 2.00000
51 -12.1245 2.00000
52 -11.8341 2.00000
53 -11.4738 2.00000
54 -11.4512 2.00000
55 -11.1347 2.00000
56 -10.9562 2.00000
57 -10.7983 2.00000
58 -10.7437 2.00000
59 -10.5234 2.00000
60 -10.3896 2.00000
61 -10.3708 2.00000
62 -10.3230 2.00000
63 -10.1998 2.00000
64 -10.0915 2.00000
65 -9.9853 2.00000
66 -9.9214 2.00000
67 -9.8930 2.00000
68 -9.8147 2.00000
69 -9.7462 2.00000
70 -9.7166 2.00000
71 -9.6923 2.00000
72 -9.5955 2.00000
73 -9.5562 2.00000
74 -9.4701 2.00000
75 -9.3870 2.00000
76 -9.3171 2.00000
77 -9.2937 2.00000
78 -9.1991 2.00000
79 -9.1700 2.00000
80 -9.1134 2.00000
81 -9.1000 2.00000
82 -8.9881 2.00000
83 -8.9457 2.00000
84 -8.8678 2.00000
85 -8.7747 2.00000
86 -8.7013 2.00000
87 -8.6898 2.00000
88 -8.5877 2.00000
89 -8.5243 2.00000
90 -8.2847 2.00000
91 -8.2156 2.00000
92 -8.1486 2.00000
93 -7.8595 2.00000
94 -7.2764 2.00000
95 -7.1773 2.00000
96 -6.9675 2.00000
97 -6.8932 2.00000
98 -6.7659 2.00000
99 -6.6900 2.00000
100 -6.5569 2.00000
101 -6.5148 2.00000
102 -6.4516 2.00000
103 -6.4028 2.00000
104 -6.3726 2.00000
105 -6.2824 2.00000
106 -6.2665 2.00000
107 -6.1878 2.00000
108 -6.1573 2.00000
109 -6.0391 2.00000
110 -5.9923 2.00000
111 -5.9714 2.00000
112 -5.8951 2.00000
113 -5.8756 2.00000
114 -5.8209 2.00000
115 -5.7920 2.00000
116 -5.7391 2.00000
117 -5.6909 2.00000
118 -5.6719 2.00000
119 -5.6416 2.00000
120 -5.6059 2.00000
121 -5.5865 2.00000
122 -5.5609 2.00000
123 -5.4992 2.00000
124 -5.4402 2.00000
125 -5.4099 2.00000
126 -5.3623 2.00000
127 -5.3163 2.00000
128 -5.2742 2.00000
129 -5.2608 2.00000
130 -5.1945 2.00000
131 -5.1842 2.00000
132 -5.1486 2.00000
133 -5.0854 2.00000
134 -5.0592 2.00000
135 -5.0247 2.00000
136 -5.0111 2.00000
137 -4.9701 2.00000
138 -4.9016 2.00000
139 -4.8570 2.00000
140 -4.8212 2.00000
141 -4.7667 2.00000
142 -4.7534 2.00000
143 -4.7304 2.00000
144 -4.7206 2.00000
145 -4.6526 2.00000
146 -4.6181 2.00000
147 -4.6028 2.00000
148 -4.5452 2.00000
149 -4.4938 2.00000
150 -4.4561 2.00000
151 -4.3886 2.00000
152 -4.3491 2.00000
153 -4.3160 2.00000
154 -4.2949 2.00000
155 -4.2467 2.00000
156 -4.1767 2.00000
157 -4.1187 2.00000
158 -4.0521 2.00000
159 -4.0419 2.00000
160 -3.9594 2.00000
161 -3.8960 2.00000
162 -3.7500 2.00000
163 -3.5356 2.00000
164 -3.4465 2.00000
165 -3.2227 2.00000
166 -3.1085 2.00000
167 -2.8535 2.00060
168 -2.7878 2.00284
169 -2.4794 2.02681
170 3.3871 0.00000
171 3.6595 0.00000
172 3.9986 0.00000
173 4.2606 0.00000
174 4.4307 0.00000
175 4.5018 0.00000
176 4.5533 0.00000
177 4.8603 0.00000
178 5.0993 0.00000
179 5.3004 0.00000
180 5.4261 0.00000
181 5.5311 0.00000
182 5.6910 0.00000
183 5.8971 0.00000
184 5.9555 0.00000
185 6.2028 0.00000
186 6.2965 0.00000
187 6.5514 0.00000
188 6.5805 0.00000
189 6.8895 0.00000
190 6.9011 0.00000
191 7.1590 0.00000
192 7.2836 0.00000
193 7.3638 0.00000
194 7.3978 0.00000
195 7.5300 0.00000
196 7.5985 0.00000
197 7.7604 0.00000
198 7.9022 0.00000
199 7.9459 0.00000
200 7.9843 0.00000
201 8.0611 0.00000
202 8.2156 0.00000
203 8.2613 0.00000
204 8.4008 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3766 2.00000
2 -28.1991 2.00000
3 -28.1216 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -686.73612 -2664.73751 -5028.60987 84.27961 137.83902 -46.97481
Hartree 7707.60948 5917.32325 3709.66744 163.75218 2.56370 -63.68513
E(xc) -1776.25497 -1776.12991 -1776.30934 -0.41106 0.74045 -0.09450
Local -12217.17598 -8462.76941 -3889.57772 -265.80001 -86.86898 128.36028
n-local -1554.13798 -1552.26808 -1550.46434 -1.36603 1.92321 1.96837
augment 645.47292 649.47445 647.94405 2.18612 -7.28093 -2.63517
Kinetic 7262.03522 7258.00760 7254.02370 19.38866 -44.65352 -17.37806
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3059236 -25.2180979 -27.4445720 2.0294760 4.2629460 -0.4390195
in kB -28.8606747 -54.6982939 -59.5275372 4.4019527 9.2463704 -0.9522374
external PRESSURE = -47.6955019 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.684E+02 -.409E+03 0.237E+03 0.589E+02 0.465E+03 -.241E+03 0.924E+01 -.561E+02 0.424E+01 -.114E-01 0.612E-02 -.116E-01
-.198E+03 0.331E+02 0.343E+03 0.248E+03 -.279E+02 -.368E+03 -.504E+02 -.513E+01 0.251E+02 0.135E-01 0.104E-01 -.696E-02
-.136E+03 0.139E+03 0.467E+03 0.169E+03 -.132E+03 -.514E+03 -.329E+02 -.764E+01 0.468E+02 0.163E-01 0.523E-02 -.312E-02
0.480E+02 0.430E+03 0.848E+02 -.866E+02 -.470E+03 -.970E+02 0.393E+02 0.397E+02 0.122E+02 -.434E-02 -.181E-02 -.647E-02
-.878E+02 0.304E+03 -.465E+03 0.118E+03 -.325E+03 0.508E+03 -.306E+02 0.208E+02 -.428E+02 0.163E-01 0.385E-02 0.126E-02
-.148E+03 0.447E+03 -.243E+03 0.171E+03 -.500E+03 0.245E+03 -.226E+02 0.530E+02 -.172E+01 -.193E-01 0.557E-02 -.195E-02
-.130E+03 0.217E+02 -.339E+03 0.157E+03 0.114E+01 0.377E+03 -.266E+02 -.225E+02 -.389E+02 -.167E-01 0.712E-02 0.154E-02
-.223E+03 0.289E+03 0.361E+03 0.243E+03 -.335E+03 -.383E+03 -.210E+02 0.464E+02 0.219E+02 -.196E-01 0.944E-02 -.161E-02
0.155E+03 -.839E+02 0.426E+03 -.192E+03 0.102E+03 -.462E+03 0.371E+02 -.184E+02 0.364E+02 -.148E-01 0.134E-01 -.711E-02
0.358E+03 0.285E+03 -.346E+03 -.397E+03 -.313E+03 0.373E+03 0.392E+02 0.283E+02 -.265E+02 0.851E-02 0.574E-02 0.785E-02
-.193E+03 -.162E+02 -.388E+03 0.233E+03 0.248E+02 0.425E+03 -.400E+02 -.864E+01 -.369E+02 -.102E-01 0.504E-02 0.103E-01
-.389E+02 0.460E+03 -.293E+03 0.454E+02 -.510E+03 0.320E+03 -.660E+01 0.495E+02 -.268E+02 -.731E-02 -.732E-04 0.568E-02
0.253E+03 0.233E+03 0.980E+02 -.298E+03 -.243E+03 -.131E+03 0.447E+02 0.103E+02 0.332E+02 0.779E-02 0.585E-02 -.254E-02
0.233E+03 -.454E+03 -.263E+03 -.272E+03 0.495E+03 0.269E+03 0.396E+02 -.409E+02 -.635E+01 0.153E-01 -.573E-02 -.914E-03
-.212E+03 -.326E+03 -.350E+03 0.256E+03 0.350E+03 0.371E+03 -.435E+02 -.249E+02 -.217E+02 -.731E-02 -.429E-02 0.452E-02
0.106E+03 -.248E+03 -.484E+03 -.119E+03 0.268E+03 0.534E+03 0.125E+02 -.200E+02 -.509E+02 0.847E-02 0.182E-02 0.112E-01
0.193E+03 0.111E+03 -.131E+03 -.241E+03 -.132E+03 0.110E+03 0.481E+02 0.215E+02 0.203E+02 0.146E-01 0.433E-02 0.182E-02
0.436E+02 0.184E+03 0.495E+03 -.296E+02 -.215E+03 -.539E+03 -.140E+02 0.307E+02 0.436E+02 0.862E-02 0.173E-02 -.588E-02
0.375E+03 -.133E+03 0.229E+03 -.431E+03 0.126E+03 -.223E+03 0.569E+02 0.770E+01 -.529E+01 0.147E-01 -.264E-02 -.102E-01
0.103E+03 0.210E+03 0.168E+03 -.114E+03 -.265E+03 -.176E+03 0.110E+02 0.542E+02 0.800E+01 0.636E-02 0.472E-02 -.823E-02
-.241E+03 -.132E+03 0.673E+02 0.294E+03 0.139E+03 -.786E+02 -.532E+02 -.762E+01 0.113E+02 -.764E-02 -.125E-02 -.120E-01
-.206E+03 -.268E+02 -.248E+03 0.229E+03 0.296E+02 0.295E+03 -.229E+02 -.286E+01 -.479E+02 -.111E-01 -.975E-02 -.962E-02
-.247E+03 0.138E+03 0.389E+03 0.277E+03 -.178E+03 -.421E+03 -.293E+02 0.402E+02 0.311E+02 -.770E-02 -.112E-01 -.314E-02
0.284E+03 -.175E+03 -.121E+03 -.310E+03 0.209E+03 0.158E+03 0.259E+02 -.335E+02 -.370E+02 0.152E-01 -.961E-02 -.857E-02
0.382E+03 -.806E+02 0.481E+03 -.409E+03 0.862E+02 -.529E+03 0.268E+02 -.537E+01 0.483E+02 0.147E-01 -.108E-01 -.247E-02
0.269E+02 0.260E+03 0.250E+03 -.306E+02 -.296E+03 -.292E+03 0.368E+01 0.362E+02 0.414E+02 0.134E-02 -.540E-02 0.506E-02
0.427E+03 -.884E+02 0.609E+02 -.476E+03 0.110E+03 -.528E+02 0.491E+02 -.215E+02 -.779E+01 0.123E-01 0.522E-02 -.194E-03
-.493E+03 0.862E+02 0.377E+03 0.545E+03 -.888E+02 -.392E+03 -.517E+02 0.264E+01 0.144E+02 -.209E-01 -.964E-02 -.534E-02
0.162E+03 -.715E+02 0.185E+02 -.174E+03 0.104E+03 0.203E+02 0.114E+02 -.323E+02 -.389E+02 -.717E-02 0.497E-03 -.680E-02
-.667E+02 -.464E+03 -.162E+03 0.807E+02 0.507E+03 0.162E+03 -.141E+02 -.426E+02 0.185E-01 -.442E-02 -.550E-02 0.558E-02
0.854E+00 0.167E+03 -.229E+03 -.216E+02 -.168E+03 0.266E+03 0.208E+02 0.166E+01 -.372E+02 -.229E-02 0.858E-02 -.276E-02
0.437E+02 -.337E+01 -.252E+02 -.497E+02 0.298E+00 0.257E+02 0.572E+01 0.299E+01 -.461E+00 -.217E-02 -.175E-03 -.961E-04
-.486E+02 -.387E+02 0.242E+02 0.523E+02 0.433E+02 -.258E+02 -.381E+01 -.458E+01 0.120E+01 -.136E-02 0.523E-03 0.189E-03
-----------------------------------------------------------------------------------------------
0.263E+02 -.674E+02 0.221E+02 0.711E-14 -.391E-12 -.224E-12 -.262E+02 0.673E+02 -.220E+02 -.452E-01 0.483E-01 -.718E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42480 5.10537 7.28506 0.627715 0.060390 0.045204
2.25391 6.01981 7.74926 0.074960 0.103485 0.226588
2.64143 5.65975 1.08307 -0.330045 -0.160771 -0.125504
2.41319 4.31466 5.06774 0.135416 -0.368398 -0.252231
3.52449 4.04202 6.08399 -0.025850 -0.407396 0.247669
4.02516 1.59805 6.20628 -0.005071 -0.033277 -0.021821
0.59502 2.77835 6.75679 0.387037 -0.285554 0.317142
1.14904 3.34651 5.28812 0.076133 -0.216951 -0.832050
7.75360 3.58155 8.66374 0.211813 -0.103410 0.090751
8.18623 2.56995 7.49290 -0.176949 0.038816 -0.246758
7.43576 6.16991 7.50438 -0.229886 0.068703 0.056518
6.99997 4.92788 8.39124 0.052232 -0.148610 -0.113196
6.80978 6.43085 4.75788 0.088563 -0.062157 -0.058422
7.62701 5.79583 5.96869 0.336056 0.314165 0.157358
8.45331 8.34934 4.17631 -0.210795 0.267862 0.494124
7.00194 7.91336 4.35568 -0.104856 0.145672 -0.043679
8.07348 1.38960 2.35812 -0.333933 -0.226146 0.324777
8.70394 0.71292 3.57749 0.051103 0.065716 -0.050372
3.72207 4.34283 8.37720 0.069521 0.123172 -0.263566
4.40092 6.03726 7.06122 -0.299361 -0.050843 -0.063201
2.11395 7.14811 6.99319 0.271817 -0.194035 0.387058
1.99885 4.48266 0.86267 -0.082450 0.046373 0.373540
1.94144 6.28442 2.03370 -0.128024 0.599580 0.694101
3.87118 5.38426 1.56356 0.118995 0.312487 0.185987
2.82157 4.01387 3.79601 0.137378 -0.083501 0.106905
2.18467 5.64583 5.04152 -0.298699 0.089683 0.054082
4.73491 4.17581 5.48995 -0.224881 0.076225 -0.055324
4.78847 1.79669 5.11315 -0.025460 -0.248063 0.034619
3.10204 0.65674 5.90981 0.664929 -0.165824 0.024851
4.76837 1.10280 7.22146 0.104833 0.015576 -0.090442
1.11052 1.53047 6.79475 -0.398767 0.054899 0.129638
1.26850 3.48210 7.72248 0.026329 0.371992 -0.096209
1.70018 2.21776 4.75629 -0.111583 0.396269 -0.277442
0.23097 3.81105 4.39783 -0.075108 0.016507 0.206616
6.77355 2.87330 0.27147 0.160199 -0.133432 0.006420
8.74839 3.78053 0.53408 -0.166834 -0.014014 -0.223031
8.37712 1.40586 8.16251 -0.047304 -0.034687 0.177323
7.12014 2.35889 6.68496 0.300980 -0.130390 -0.015118
6.48200 7.12346 7.63058 -0.031435 0.055613 0.032343
-0.46750 6.71165 8.03345 -0.006053 -0.240965 -0.107411
6.72736 5.42724 0.58859 0.024990 0.296231 0.054048
5.87349 4.42666 7.84835 0.065849 0.314136 -0.281047
7.19789 5.66913 3.69002 -0.031334 -0.109963 -0.086920
5.47620 6.28020 4.90022 0.214476 0.357771 -0.004786
7.38816 4.46724 5.85222 -0.292499 0.000905 -0.025799
-0.07866 5.95743 5.71769 -0.342812 0.112552 0.045459
-0.02932 8.41394 5.44255 0.049190 -0.097158 -0.259496
0.05211 7.41798 3.45635 0.404451 -0.274385 -0.451106
6.39475 8.71432 5.27204 0.003174 -0.081955 0.013895
6.36472 8.04406 3.15425 -0.145426 0.156388 -0.064190
8.00120 0.47146 1.36249 -0.076620 -0.190910 -0.268231
6.83089 1.90689 2.59775 0.015397 -0.344456 0.290252
0.98836 0.64849 3.20647 0.131202 0.045594 0.138530
8.45400 1.56997 4.61807 -0.181439 -0.231825 -0.117674
2.69531 6.48005 9.02344 -0.085134 0.266081 0.109476
3.43101 2.76215 6.67467 0.066463 -0.028563 -0.227974
1.30561 5.51645 7.82258 -0.286862 -0.079461 0.059068
8.76602 2.21571 2.13310 -0.115732 -0.025742 -0.361341
-----------------------------------------------------------------------------------
total drift: -0.005947 0.003384 0.000367
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.1794855846 eV
energy without entropy= -318.1922554519 energy(sigma->0) = -318.18374221
d Force = 0.2500951E+00[ 0.696E-01, 0.431E+00] d Energy = 0.2489490E+00 0.115E-02
d Force = 0.2626055E+02[ 0.260E+02, 0.265E+02] d Ewald = 0.2627143E+02-0.109E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.248949 1 .order -0.250095 -0.430546 -0.069644
(g-gl).g = 0.653E+00 g.g = 0.689E+00 gl.gl = 0.781E+00
g(Force) = 0.689E+00 g(Stress)= 0.000E+00 ortho =-0.577E-02
gamma = 0.83570
trial = 0.62959
opt step = 0.75391 (harmonic = 0.75108) maximal distance =0.05967145
next E = -318.186353 (d E = -0.25582)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2292985E-01 (-0.1534286E+01)
number of electron 338.0000015 magnetization
augmentation part 48.3858193 magnetization
free energy = -0.318156562490E+03 energy without entropy= -0.318169066604E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 2) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.2891091E-01 (-0.3387997E-01)
number of electron 338.0000015 magnetization
augmentation part 48.3848697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
0.9073
free energy = -0.318185473399E+03 energy without entropy= -0.318198099447E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 3) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.1856342E-04 (-0.4430886E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3838310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5699
1.0237 2.1161
free energy = -0.318185491962E+03 energy without entropy= -0.318198087535E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 4) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.6113982E-03 (-0.3874513E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3836165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.3283 0.9398 0.6105
free energy = -0.318186103360E+03 energy without entropy= -0.318198612800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.3566868E-04 (-0.7648149E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3835857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
2.4308 0.9086 0.8533 0.8533
free energy = -0.318186067692E+03 energy without entropy= -0.318198589668E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 6) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) : 0.6013224E-04 (-0.3476676E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3835429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2655
2.4536 0.9699 0.9699 0.9671 0.9671
free energy = -0.318186007559E+03 energy without entropy= -0.318198546734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 49( 7) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.9275464E-06 (-0.7660629E-05)
number of electron 338.0000015 magnetization
augmentation part 48.3835429 magnetization
free energy = -0.318186006632E+03 energy without entropy= -0.318198550335E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3793 2 -57.5929 3 -60.4579 4 -58.8115 5 -58.4974
6 -60.6624 7 -59.1252 8 -59.0416 9 -58.9634 10 -59.0663
11 -59.2052 12 -58.9775 13 -58.9973 14 -59.2380 15 -58.7401
16 -58.8049 17 -57.8397 18 -58.4639 19 -81.3166 20 -81.2773
21 -80.9833 22 -81.3617 23 -81.3643 24 -81.2662 25 -81.4416
26 -81.9220 27 -81.6199 28 -81.5588 29 -81.2629 30 -81.3524
31 -81.6092 32 -82.0879 33 -81.5212 34 -81.8364 35 -81.5879
36 -81.9247 37 -81.6607 38 -81.7279 39 -81.9229 40 -82.0957
41 -81.7687 42 -81.7848 43 -81.6961 44 -81.7859 45 -82.3109
46 -82.1551 47 -81.4899 48 -81.8820 49 -81.7685 50 -81.7157
51 -81.1393 52 -80.9791 53 -81.4294 54 -81.6857 55 -77.1433
56 -77.4655 57 -38.4267 58 -38.0997
E-fermi : -2.2970 XC(G=0): -7.9241 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3924 2.00000
2 -28.1792 2.00000
3 -28.1359 2.00000
4 -28.0670 2.00000
5 -27.9695 2.00000
6 -27.8250 2.00000
7 -27.7530 2.00000
8 -27.6060 2.00000
9 -27.5201 2.00000
10 -27.3261 2.00000
11 -27.2626 2.00000
12 -27.1471 2.00000
13 -27.0526 2.00000
14 -26.9785 2.00000
15 -26.9086 2.00000
16 -26.5802 2.00000
17 -26.5164 2.00000
18 -26.3504 2.00000
19 -26.1050 2.00000
20 -26.0399 2.00000
21 -26.0097 2.00000
22 -25.9837 2.00000
23 -25.9140 2.00000
24 -25.8509 2.00000
25 -25.8090 2.00000
26 -25.7494 2.00000
27 -25.7112 2.00000
28 -25.6848 2.00000
29 -25.6582 2.00000
30 -25.6096 2.00000
31 -25.5608 2.00000
32 -25.5428 2.00000
33 -25.4645 2.00000
34 -25.4278 2.00000
35 -25.3823 2.00000
36 -25.0812 2.00000
37 -22.5764 2.00000
38 -22.3069 2.00000
39 -15.9336 2.00000
40 -15.8438 2.00000
41 -15.4993 2.00000
42 -15.1036 2.00000
43 -14.7551 2.00000
44 -14.5321 2.00000
45 -14.1539 2.00000
46 -13.8706 2.00000
47 -13.4997 2.00000
48 -13.0854 2.00000
49 -12.7013 2.00000
50 -12.5637 2.00000
51 -12.1153 2.00000
52 -11.8590 2.00000
53 -11.5354 2.00000
54 -11.3632 2.00000
55 -11.0960 2.00000
56 -11.0336 2.00000
57 -10.8025 2.00000
58 -10.7497 2.00000
59 -10.5151 2.00000
60 -10.4532 2.00000
61 -10.3290 2.00000
62 -10.2666 2.00000
63 -10.1410 2.00000
64 -10.1225 2.00000
65 -9.9864 2.00000
66 -9.9625 2.00000
67 -9.9209 2.00000
68 -9.7842 2.00000
69 -9.7604 2.00000
70 -9.7443 2.00000
71 -9.6949 2.00000
72 -9.6041 2.00000
73 -9.5465 2.00000
74 -9.4931 2.00000
75 -9.3650 2.00000
76 -9.3593 2.00000
77 -9.3275 2.00000
78 -9.2230 2.00000
79 -9.1269 2.00000
80 -9.0817 2.00000
81 -9.0612 2.00000
82 -9.0068 2.00000
83 -8.9194 2.00000
84 -8.8450 2.00000
85 -8.7798 2.00000
86 -8.7016 2.00000
87 -8.6808 2.00000
88 -8.5602 2.00000
89 -8.5366 2.00000
90 -8.2741 2.00000
91 -8.2110 2.00000
92 -8.1316 2.00000
93 -7.8727 2.00000
94 -7.2867 2.00000
95 -7.1526 2.00000
96 -6.9683 2.00000
97 -6.8788 2.00000
98 -6.7501 2.00000
99 -6.6456 2.00000
100 -6.5788 2.00000
101 -6.5084 2.00000
102 -6.4652 2.00000
103 -6.4381 2.00000
104 -6.3621 2.00000
105 -6.3284 2.00000
106 -6.2918 2.00000
107 -6.1783 2.00000
108 -6.1375 2.00000
109 -6.0403 2.00000
110 -5.9913 2.00000
111 -5.9760 2.00000
112 -5.8911 2.00000
113 -5.8524 2.00000
114 -5.8449 2.00000
115 -5.8134 2.00000
116 -5.7630 2.00000
117 -5.7051 2.00000
118 -5.6863 2.00000
119 -5.6596 2.00000
120 -5.5847 2.00000
121 -5.5526 2.00000
122 -5.5500 2.00000
123 -5.5043 2.00000
124 -5.4702 2.00000
125 -5.4064 2.00000
126 -5.3558 2.00000
127 -5.2817 2.00000
128 -5.2709 2.00000
129 -5.2411 2.00000
130 -5.2215 2.00000
131 -5.1618 2.00000
132 -5.1166 2.00000
133 -5.1058 2.00000
134 -5.0214 2.00000
135 -5.0067 2.00000
136 -4.9828 2.00000
137 -4.9625 2.00000
138 -4.9039 2.00000
139 -4.8733 2.00000
140 -4.8506 2.00000
141 -4.8201 2.00000
142 -4.7695 2.00000
143 -4.7460 2.00000
144 -4.6971 2.00000
145 -4.6700 2.00000
146 -4.6244 2.00000
147 -4.5916 2.00000
148 -4.5366 2.00000
149 -4.4796 2.00000
150 -4.4206 2.00000
151 -4.3634 2.00000
152 -4.3312 2.00000
153 -4.2929 2.00000
154 -4.2832 2.00000
155 -4.2214 2.00000
156 -4.1933 2.00000
157 -4.0807 2.00000
158 -4.0689 2.00000
159 -4.0483 2.00000
160 -3.9699 2.00000
161 -3.9293 2.00000
162 -3.7228 2.00000
163 -3.5544 2.00000
164 -3.4579 2.00000
165 -3.1821 2.00000
166 -3.1221 2.00000
167 -2.8635 2.00046
168 -2.8037 2.00199
169 -2.4701 2.00984
170 3.3498 0.00000
171 3.7425 0.00000
172 3.9884 0.00000
173 4.2423 0.00000
174 4.3066 0.00000
175 4.5519 0.00000
176 4.5967 0.00000
177 4.8744 0.00000
178 5.0266 0.00000
179 5.1878 0.00000
180 5.4672 0.00000
181 5.4970 0.00000
182 5.5600 0.00000
183 5.7537 0.00000
184 6.0390 0.00000
185 6.2154 0.00000
186 6.5171 0.00000
187 6.5832 0.00000
188 6.6545 0.00000
189 6.7789 0.00000
190 7.0128 0.00000
191 7.1170 0.00000
192 7.1883 0.00000
193 7.3465 0.00000
194 7.4854 0.00000
195 7.5467 0.00000
196 7.6848 0.00000
197 7.7180 0.00000
198 7.7819 0.00000
199 7.9633 0.00000
200 8.0191 0.00000
201 8.0909 0.00000
202 8.2020 0.00000
203 8.2361 0.00000
204 8.3688 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3793 2.00000
2 -28.1900 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.206 13.573 0.000 0.005 0.009 -0.001 -0.016 -0.026
13.573 18.049 0.000 0.007 0.011 -0.001 -0.021 -0.035
0.000 0.000 -4.368 0.008 -0.006 8.560 -0.016 0.012
0.005 0.007 0.008 -4.368 -0.001 -0.016 8.560 0.002
0.009 0.011 -0.006 -0.001 -4.364 0.012 0.002 8.553
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-0.016 -0.021 -0.016 8.560 0.002 0.032 -18.915 -0.005
-0.026 -0.035 0.012 0.002 8.553 -0.025 -0.005 -18.901
total augmentation occupancy for first ion, spin component: 1
7.196 -3.334 0.074 0.259 0.279 0.015 0.059 0.070
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0.074 -0.050 1.461 0.112 -0.118 0.137 -0.009 0.002
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0.059 -0.041 -0.009 0.127 -0.005 -0.003 0.015 -0.001
0.070 -0.051 0.002 -0.005 0.122 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -688.56809 -2650.64753 -5045.99261 87.43731 146.48972 -48.13778
Hartree 7702.03698 5931.49205 3696.14204 165.49199 10.61960 -65.25012
E(xc) -1776.22897 -1776.12923 -1776.31978 -0.40525 0.74095 -0.09416
Local -12209.14651 -8491.21662 -3859.23033 -270.31350 -103.80408 131.33813
n-local -1554.08326 -1552.21275 -1550.45634 -1.34848 1.93816 2.00046
augment 645.37564 649.45287 647.99242 2.12550 -7.28282 -2.68553
Kinetic 7261.40436 7257.97065 7254.70848 19.07934 -44.51875 -17.69137
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.3283579 -25.4090621 -27.2746090 2.0669103 4.1827776 -0.5203683
in kB -28.9093349 -55.1124969 -59.1588859 4.4831480 9.0724843 -1.1286839
external PRESSURE = -47.7269059 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.710E+02 -.528E+02 0.390E+01 -.798E+02 0.526E+02 -.935E+01 0.955E+01 0.337E+00 0.553E+01 0.576E-03 0.663E-03 -.566E-03
0.640E+02 -.749E+02 -.668E+02 -.682E+02 0.656E+02 0.656E+02 0.435E+01 0.949E+01 0.148E+01 -.426E-02 -.152E-02 0.195E-02
-.356E+02 -.108E+03 -.794E+02 0.357E+02 0.109E+03 0.772E+02 -.400E+00 -.758E+00 0.196E+01 -.911E-03 -.317E-02 0.162E-02
-.217E+02 -.469E+00 0.603E+02 0.217E+02 -.607E+01 -.534E+02 0.264E+00 0.598E+01 -.739E+01 -.286E-02 0.438E-02 -.228E-02
0.256E+02 -.178E+02 0.278E+02 -.320E+02 0.227E+02 -.267E+02 0.637E+01 -.544E+01 -.632E+00 -.136E-04 0.367E-02 -.120E-02
-.195E+02 0.115E+03 -.252E+02 0.190E+02 -.114E+03 0.251E+02 0.499E+00 -.110E+01 0.395E-01 0.181E-02 0.222E-02 0.681E-03
0.638E+02 0.322E+01 0.932E+00 -.718E+02 -.153E+00 -.716E+01 0.859E+01 -.341E+01 0.664E+01 -.473E-02 0.332E-02 -.953E-03
-.488E+01 -.390E+02 -.100E+02 0.783E+01 0.433E+02 0.182E+02 -.280E+01 -.470E+01 -.912E+01 -.605E-02 0.504E-02 -.650E-03
-.199E+02 0.147E+01 -.488E+02 0.200E+02 0.151E+01 0.394E+02 0.233E+00 -.311E+01 0.951E+01 -.481E-03 0.171E-02 0.777E-03
-.280E+02 0.140E+02 -.563E+02 0.329E+02 -.573E+01 0.569E+02 -.513E+01 -.817E+01 -.739E+00 -.180E-02 0.160E-02 0.138E-03
0.341E+00 -.577E+02 -.762E+02 -.151E+01 0.490E+02 0.725E+02 0.985E+00 0.882E+01 0.372E+01 0.242E-02 -.187E-02 -.957E-03
-.711E+02 -.681E+02 -.104E+03 0.802E+02 0.682E+02 0.995E+02 -.908E+01 -.257E+00 0.402E+01 0.173E-02 0.747E-03 0.129E-02
0.313E+02 -.677E+02 0.513E+02 -.258E+02 0.736E+02 -.465E+02 -.549E+01 -.598E+01 -.481E+01 0.333E-02 -.173E-02 -.176E-02
0.662E+02 -.120E+03 -.997E+01 -.730E+02 0.129E+03 0.124E+02 0.708E+01 -.788E+01 -.213E+01 0.113E-02 -.509E-03 -.279E-02
0.185E+02 -.362E+02 0.109E+03 -.258E+02 0.424E+02 -.112E+03 0.701E+01 -.573E+01 0.280E+01 -.160E-02 -.277E-02 -.130E-02
0.535E+02 -.128E+02 0.756E+02 -.460E+02 0.765E+01 -.741E+02 -.764E+01 0.529E+01 -.154E+01 0.291E-02 -.285E-02 -.112E-02
-.475E+02 -.487E+02 0.794E+02 0.557E+02 0.534E+02 -.760E+02 -.865E+01 -.499E+01 -.303E+01 -.110E-02 -.108E-03 -.923E-03
0.244E+02 0.391E+02 0.161E+03 -.322E+02 -.439E+02 -.167E+03 0.800E+01 0.488E+01 0.600E+01 -.311E-02 -.257E-02 -.641E-03
-.866E+02 0.266E+03 -.410E+03 0.999E+02 -.297E+03 0.452E+03 -.133E+02 0.318E+02 -.426E+02 0.327E-02 0.280E-02 0.884E-02
-.748E+02 -.438E+03 -.389E+02 0.113E+03 0.475E+03 0.308E+02 -.381E+02 -.371E+02 0.805E+01 0.569E-02 -.264E-02 0.466E-02
-.383E+02 -.435E+03 -.397E+01 0.322E+02 0.480E+03 -.256E+02 0.631E+01 -.457E+02 0.300E+02 -.104E-01 -.136E-02 -.219E-02
0.839E+02 0.314E+03 -.205E+03 -.109E+03 -.362E+03 0.197E+03 0.252E+02 0.483E+02 0.758E+01 -.359E-02 0.134E-01 0.546E-02
0.726E+02 -.338E+03 -.180E+03 -.103E+03 0.366E+03 0.222E+03 0.307E+02 -.272E+02 -.408E+02 -.838E-02 0.426E-02 0.570E-02
-.351E+03 -.455E+02 -.247E+03 0.403E+03 0.337E+02 0.267E+03 -.519E+02 0.121E+02 -.199E+02 -.102E-02 0.703E-02 0.443E-02
-.209E+03 0.951E+02 0.526E+03 0.226E+03 -.106E+03 -.576E+03 -.169E+02 0.109E+02 0.505E+02 -.332E-02 0.747E-02 0.731E-02
-.685E+02 -.409E+03 0.237E+03 0.588E+02 0.466E+03 -.242E+03 0.949E+01 -.565E+02 0.440E+01 -.121E-01 -.430E-02 -.105E-02
-.197E+03 0.326E+02 0.342E+03 0.247E+03 -.271E+02 -.367E+03 -.506E+02 -.540E+01 0.250E+02 0.546E-02 0.123E-01 0.202E-02
-.135E+03 0.138E+03 0.468E+03 0.168E+03 -.130E+03 -.514E+03 -.327E+02 -.753E+01 0.469E+02 0.859E-02 0.139E-02 -.386E-02
0.473E+02 0.430E+03 0.827E+02 -.860E+02 -.470E+03 -.946E+02 0.394E+02 0.396E+02 0.119E+02 -.292E-02 0.345E-03 0.319E-02
-.892E+02 0.304E+03 -.464E+03 0.120E+03 -.325E+03 0.507E+03 -.307E+02 0.210E+02 -.428E+02 0.103E-01 -.405E-03 -.143E-02
-.148E+03 0.446E+03 -.243E+03 0.170E+03 -.499E+03 0.245E+03 -.225E+02 0.528E+02 -.180E+01 -.776E-02 -.407E-02 -.124E-02
-.129E+03 0.225E+02 -.339E+03 0.156E+03 0.828E-01 0.378E+03 -.267E+02 -.222E+02 -.385E+02 0.170E-02 0.493E-02 -.211E-02
-.224E+03 0.286E+03 0.361E+03 0.244E+03 -.331E+03 -.383E+03 -.207E+02 0.457E+02 0.220E+02 -.541E-02 -.340E-02 -.744E-02
0.155E+03 -.843E+02 0.427E+03 -.193E+03 0.103E+03 -.463E+03 0.374E+02 -.182E+02 0.365E+02 -.773E-02 0.150E-02 0.348E-02
0.356E+03 0.284E+03 -.346E+03 -.395E+03 -.313E+03 0.373E+03 0.391E+02 0.285E+02 -.266E+02 0.977E-02 0.113E-02 0.201E-02
-.193E+03 -.153E+02 -.388E+03 0.233E+03 0.240E+02 0.425E+03 -.400E+02 -.867E+01 -.366E+02 0.141E-02 0.504E-02 -.238E-02
-.392E+02 0.460E+03 -.295E+03 0.458E+02 -.509E+03 0.322E+03 -.670E+01 0.494E+02 -.269E+02 0.920E-03 0.290E-02 0.166E-02
0.254E+03 0.232E+03 0.979E+02 -.299E+03 -.243E+03 -.131E+03 0.448E+02 0.102E+02 0.332E+02 0.771E-02 0.420E-02 -.225E-02
0.232E+03 -.454E+03 -.263E+03 -.272E+03 0.494E+03 0.269E+03 0.397E+02 -.407E+02 -.665E+01 0.180E-02 -.479E-02 0.394E-02
-.211E+03 -.325E+03 -.349E+03 0.255E+03 0.350E+03 0.370E+03 -.435E+02 -.249E+02 -.215E+02 -.545E-02 -.187E-02 -.343E-02
0.106E+03 -.247E+03 -.485E+03 -.118E+03 0.267E+03 0.536E+03 0.124E+02 -.200E+02 -.511E+02 0.887E-02 -.177E-02 0.249E-02
0.194E+03 0.113E+03 -.132E+03 -.242E+03 -.134E+03 0.111E+03 0.481E+02 0.216E+02 0.200E+02 0.901E-02 -.750E-03 0.487E-02
0.439E+02 0.185E+03 0.495E+03 -.300E+02 -.217E+03 -.539E+03 -.139E+02 0.309E+02 0.435E+02 0.333E-02 -.214E-02 -.200E-02
0.375E+03 -.133E+03 0.228E+03 -.432E+03 0.126E+03 -.223E+03 0.567E+02 0.769E+01 -.527E+01 0.648E-02 -.174E-02 -.604E-02
0.104E+03 0.211E+03 0.168E+03 -.116E+03 -.265E+03 -.176E+03 0.112E+02 0.543E+02 0.780E+01 -.266E-02 0.666E-02 -.250E-02
-.241E+03 -.131E+03 0.678E+02 0.294E+03 0.139E+03 -.791E+02 -.533E+02 -.768E+01 0.113E+02 -.728E-02 0.165E-03 -.672E-02
-.206E+03 -.268E+02 -.247E+03 0.229E+03 0.296E+02 0.294E+03 -.227E+02 -.289E+01 -.479E+02 -.677E-02 -.737E-02 -.906E-02
-.248E+03 0.139E+03 0.389E+03 0.278E+03 -.180E+03 -.421E+03 -.294E+02 0.405E+02 0.316E+02 -.742E-02 -.382E-02 -.826E-02
0.284E+03 -.175E+03 -.122E+03 -.310E+03 0.208E+03 0.159E+03 0.258E+02 -.335E+02 -.370E+02 0.129E-01 -.663E-02 -.649E-02
0.383E+03 -.797E+02 0.479E+03 -.410E+03 0.853E+02 -.528E+03 0.269E+02 -.544E+01 0.483E+02 0.801E-02 -.544E-02 -.288E-02
0.283E+02 0.259E+03 0.251E+03 -.323E+02 -.296E+03 -.293E+03 0.394E+01 0.364E+02 0.414E+02 -.523E-02 -.740E-02 0.471E-03
0.427E+03 -.898E+02 0.606E+02 -.476E+03 0.111E+03 -.524E+02 0.490E+02 -.214E+02 -.786E+01 0.287E-02 -.873E-03 -.371E-02
-.493E+03 0.855E+02 0.378E+03 0.544E+03 -.879E+02 -.391E+03 -.516E+02 0.240E+01 0.139E+02 -.858E-02 -.261E-02 0.235E-02
0.162E+03 -.717E+02 0.198E+02 -.174E+03 0.104E+03 0.189E+02 0.112E+02 -.323E+02 -.388E+02 -.309E-02 -.838E-04 -.485E-02
-.672E+02 -.464E+03 -.160E+03 0.811E+02 0.507E+03 0.160E+03 -.140E+02 -.426E+02 0.405E-01 -.511E-02 -.570E-03 0.793E-02
-.763E+00 0.166E+03 -.229E+03 -.197E+02 -.167E+03 0.267E+03 0.205E+02 0.153E+01 -.373E+02 0.502E-02 0.394E-02 0.340E-02
0.439E+02 -.329E+01 -.254E+02 -.500E+02 0.169E+00 0.259E+02 0.575E+01 0.300E+01 -.488E+00 -.112E-02 0.384E-04 0.374E-03
-.488E+02 -.387E+02 0.242E+02 0.525E+02 0.433E+02 -.258E+02 -.383E+01 -.460E+01 0.125E+01 -.982E-03 -.956E-05 -.188E-03
-----------------------------------------------------------------------------------------------
0.259E+02 -.674E+02 0.230E+02 -.490E-12 0.242E-12 -.458E-12 -.259E+02 0.674E+02 -.230E+02 -.161E-01 0.216E-01 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42057 5.10618 7.29052 0.746330 0.099626 0.075971
2.25061 6.02257 7.75439 0.149793 0.209629 0.219661
2.64017 5.66596 1.08782 -0.332233 -0.163212 -0.209157
2.40909 4.31510 5.07759 0.218997 -0.545693 -0.436585
3.52437 4.04489 6.08658 -0.031387 -0.470515 0.401760
4.02775 1.59762 6.20696 -0.061195 -0.040402 -0.044117
0.59688 2.77659 6.75251 0.529385 -0.339193 0.407871
1.14835 3.34449 5.29323 0.138980 -0.419547 -0.974327
7.75606 3.58087 8.65973 0.318785 -0.125144 0.106385
8.19224 2.56877 7.48710 -0.246298 0.094557 -0.142277
7.43190 6.17006 7.50248 -0.183935 0.102852 0.061152
7.00185 4.92684 8.39102 0.046255 -0.190470 -0.158526
6.81112 6.43226 4.75549 -0.002276 -0.107601 -0.052806
7.62572 5.79651 5.96478 0.269971 0.368889 0.252327
8.45561 8.34719 4.16959 -0.335593 0.405581 0.619695
7.00439 7.91311 4.35191 -0.128036 0.156331 -0.015671
8.07099 1.38584 2.35252 -0.408699 -0.243331 0.354729
8.70105 0.71272 3.57306 0.197844 0.105325 0.040021
3.72212 4.34425 8.38288 0.027518 0.139679 -0.297664
4.40001 6.03920 7.06979 -0.359345 -0.091005 -0.077129
2.10930 7.15215 6.99531 0.288658 -0.280905 0.431233
1.99790 4.48974 0.86534 -0.094422 0.013787 0.385350
1.94003 6.29090 2.03521 -0.168947 0.628262 0.776164
3.86907 5.39177 1.56686 0.164413 0.296846 0.217820
2.82300 4.01089 3.80390 0.096580 -0.030858 0.161471
2.17684 5.64103 5.04773 -0.312962 0.218514 0.049907
4.73381 4.18398 5.49518 -0.231440 0.052728 -0.090725
4.78739 1.79445 5.11083 -0.028600 -0.229413 0.032285
3.10072 0.65733 5.91628 0.688454 -0.161978 -0.005653
4.77157 1.09943 7.21799 0.164377 0.009735 -0.039911
1.11180 1.52598 6.79302 -0.418887 0.140666 0.112014
1.27783 3.48186 7.71689 -0.068032 0.320451 -0.136873
1.70342 2.21257 4.75277 -0.179979 0.603866 -0.140244
0.22904 3.80493 4.40421 -0.074625 0.067491 0.193725
6.78035 2.86900 0.27020 0.187532 -0.103882 -0.010346
8.75606 3.78163 0.52710 -0.228487 -0.029095 -0.244201
8.38442 1.40690 8.16042 -0.073608 -0.042393 0.173937
7.12480 2.35849 6.68126 0.309622 -0.156371 -0.028350
6.47617 7.12122 7.63582 0.005270 0.034064 0.003876
-0.46956 6.71405 8.02840 -0.039142 -0.247182 -0.109076
6.73344 5.42466 0.58806 0.014726 0.321377 0.106599
5.87434 4.42226 7.85283 0.032806 0.328169 -0.295027
7.19703 5.66662 3.69017 -0.018994 -0.102007 -0.123437
5.47542 6.28142 4.89836 0.277038 0.390377 -0.005733
7.38273 4.46934 5.85215 -0.276518 -0.032157 -0.050483
-0.08074 5.95765 5.71502 -0.329583 0.093823 0.044226
-0.02878 8.41197 5.43822 0.064780 -0.097438 -0.301652
0.05014 7.42039 3.44922 0.503140 -0.394242 -0.531797
6.39961 8.71466 5.27022 0.010394 -0.090207 0.001171
6.36552 8.04474 3.15218 -0.160093 0.151370 -0.081326
7.99364 0.46503 1.36135 -0.067620 -0.228295 -0.308619
6.82719 1.90246 2.59489 0.053011 -0.336391 0.289061
0.99031 0.65132 3.20955 0.032008 0.030028 0.086700
8.45285 1.57100 4.61492 -0.212573 -0.296531 -0.180754
2.69321 6.48576 9.02778 -0.079310 0.271532 0.042397
3.43754 2.76206 6.67829 0.054713 0.032941 -0.249256
1.30367 5.52178 7.83095 -0.357373 -0.119685 0.054488
8.76154 2.20901 2.12068 -0.081188 0.026646 -0.360273
-----------------------------------------------------------------------------------
total drift: -0.006454 0.006866 0.002879
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.1860066319 eV
energy without entropy= -318.1985503348 energy(sigma->0) = -318.19018787
d Force = 0.6860405E-02[-0.322E-04, 0.138E-01] d Energy = 0.6521047E-02 0.339E-03
d Force = 0.5124734E+01[ 0.511E+01, 0.514E+01] d Ewald = 0.5124820E+01-0.862E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5126071E+00 (-0.3368436E+02)
number of electron 338.0000021 magnetization
augmentation part 48.4109365 magnetization
free energy = -0.317673400458E+03 energy without entropy= -0.317685142793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 2) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.7286665E+00 (-0.8311205E+00)
number of electron 338.0000020 magnetization
augmentation part 48.4632931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
0.8569
free energy = -0.318402066932E+03 energy without entropy= -0.318414001300E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1129785E-01 (-0.1132657E-01)
number of electron 338.0000020 magnetization
augmentation part 48.4220372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4830
0.9979 1.9682
free energy = -0.318390769083E+03 energy without entropy= -0.318402679673E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 4) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.6884198E-02 (-0.1018520E-01)
number of electron 338.0000020 magnetization
augmentation part 48.4013471 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2654
2.2507 0.8838 0.6617
free energy = -0.318397653281E+03 energy without entropy= -0.318409476387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 5) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.6211197E-04 (-0.2002987E-02)
number of electron 338.0000020 magnetization
augmentation part 48.4053117 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3077
2.4295 0.8940 0.9536 0.9536
free energy = -0.318397591169E+03 energy without entropy= -0.318409428752E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.1456638E-02 (-0.1005320E-02)
number of electron 338.0000020 magnetization
augmentation part 48.4048551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
2.4492 1.0437 1.0437 0.9414 0.9414
free energy = -0.318396134531E+03 energy without entropy= -0.318407989729E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1924499E-04 (-0.1810221E-03)
number of electron 338.0000020 magnetization
augmentation part 48.4099819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
2.4550 0.9949 0.9949 1.1251 1.1251 0.8027
free energy = -0.318396115286E+03 energy without entropy= -0.318407967287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 8) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.3887971E-04 (-0.1513718E-04)
number of electron 338.0000020 magnetization
augmentation part 48.4090755 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3172
2.4781 1.8002 1.0406 1.0406 1.0178 0.9216 0.9216
free energy = -0.318396076406E+03 energy without entropy= -0.318407920068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 9) ---------------------------------------
eigenvalue-minimisations : 3594
total energy-change (2. order) : 0.1038381E-04 (-0.5522146E-05)
number of electron 338.0000020 magnetization
augmentation part 48.4096519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.5661 2.0634 1.0175 1.0175 1.1900 0.8657 0.8657 0.9774
free energy = -0.318396066022E+03 energy without entropy= -0.318407903415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 50( 10) ---------------------------------------
eigenvalue-minimisations : 2406
total energy-change (2. order) : 0.3286867E-05 (-0.1249064E-05)
number of electron 338.0000020 magnetization
augmentation part 48.4096519 magnetization
free energy = -0.318396062735E+03 energy without entropy= -0.318407896500E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3510 2 -57.5421 3 -60.4425 4 -58.7405 5 -58.4734
6 -60.6985 7 -59.1038 8 -59.0187 9 -58.9613 10 -59.0437
11 -59.1826 12 -58.9492 13 -58.9530 14 -59.2130 15 -58.7200
16 -58.8098 17 -57.8774 18 -58.5000 19 -81.3673 20 -81.3716
21 -80.9904 22 -81.5983 23 -81.1373 24 -81.1720 25 -81.4443
26 -81.8296 27 -81.6014 28 -81.5693 29 -81.3443 30 -81.3489
31 -81.7650 32 -82.0750 33 -81.5743 34 -81.9765 35 -81.5860
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.205 13.571 0.000 0.005 0.009 -0.001 -0.017 -0.029
13.571 18.046 0.000 0.007 0.012 -0.002 -0.022 -0.038
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-0.017 -0.022 -0.017 8.556 0.002 0.033 -18.907 -0.004
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -708.11211 -2568.36238 -5125.78082 108.71490 188.21198 -64.85707
Hartree 7661.64373 6007.56036 3639.05623 168.67170 50.96457 -88.33513
E(xc) -1776.47492 -1776.47995 -1776.74429 -0.33697 0.73731 -0.07053
Local -12145.56510 -8648.96530 -3725.09111 -291.68067 -187.20943 173.43890
n-local -1555.18736 -1552.52368 -1551.25159 -1.69493 2.37915 1.65271
augment 645.28912 649.38665 648.41525 1.90770 -7.35094 -2.71068
Kinetic 7261.51239 7257.91545 7259.99187 17.53555 -45.22026 -18.67252
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0127534 -25.5873498 -25.5229640 3.1172694 2.5123753 0.4456825
in kB -23.8867667 -55.4992047 -55.3595513 6.7613869 5.4493658 0.9666896
external PRESSURE = -44.9151742 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42664 5.11266 7.31553 -0.151794 0.102692 -0.056649
2.24172 6.04059 7.78254 -0.041518 -0.202187 0.097344
2.62446 5.68645 1.10088 -0.066405 0.689219 0.485201
2.39904 4.29966 5.10450 0.165049 -0.264059 -0.452454
3.52285 4.04190 6.10996 -0.136538 -0.025158 0.334613
4.03655 1.59457 6.20836 0.181928 -0.041590 -0.029099
0.62126 2.75861 6.74772 0.198377 0.218577 0.087528
1.14992 3.32285 5.28357 0.389585 -0.355496 -0.110612
7.77631 3.57411 8.64648 0.117743 -0.084676 -0.256149
8.20933 2.56687 7.45860 0.160008 0.180947 0.650405
7.41013 6.17390 7.49656 0.220491 0.003303 0.029849
7.01105 4.91651 8.38511 -0.023822 0.010643 -0.038834
6.81659 6.43471 4.74391 -0.042075 -0.001663 -0.093871
7.62890 5.81096 5.95656 -0.697624 0.070996 0.307761
8.45453 8.35111 4.16133 0.144528 -0.131485 -0.375502
7.01047 7.91703 4.33582 -0.112169 -0.131096 -0.095004
8.04782 1.36261 2.34055 0.086051 -0.109397 -0.341753
8.69533 0.71521 3.55604 0.538956 -0.232604 0.244966
3.72317 4.35453 8.39697 0.107414 -0.089025 0.200955
4.38492 6.04433 7.10282 0.150632 0.207026 -0.278543
2.09919 7.15996 7.01770 0.281682 -0.134716 0.262052
1.99098 4.51945 0.88852 -0.165421 -0.106482 0.370997
1.92885 6.33755 2.06592 0.154859 0.095762 0.175554
3.86551 5.43218 1.58737 -0.155892 0.214083 0.089497
2.83197 3.99760 3.84160 0.197367 0.142055 -0.118131
2.13457 5.62806 5.07500 -0.108417 -0.087918 0.037595
4.72197 4.21944 5.51395 -0.085142 -0.102206 -0.241417
4.78200 1.77793 5.10228 0.048245 -0.033195 -0.094970
3.11703 0.65465 5.94287 0.200453 -0.308087 -0.188265
4.78996 1.08583 7.20239 0.388207 0.084231 0.212095
1.10385 1.51185 6.78940 0.099163 -0.210064 0.053691
1.31429 3.49100 7.68943 -0.226039 0.064297 -0.100853
1.71111 2.21018 4.73379 -0.117776 0.193638 -0.099007
0.21869 3.78176 4.43670 -0.410668 0.345060 -0.288108
6.81437 2.84792 0.26465 0.167803 0.007207 -0.024124
8.78058 3.78527 0.49049 -0.004439 -0.028014 0.006826
8.41231 1.40985 8.15728 -0.247790 0.004751 0.098269
7.15385 2.35190 6.66508 -0.008933 -0.262723 -0.310272
6.45219 7.11301 7.65762 0.041076 0.045180 -0.069225
-0.47933 6.71618 8.00405 -0.098872 -0.145048 0.000674
6.75906 5.42415 0.58922 0.031830 0.160509 -0.025017
5.87889 4.41445 7.86203 -0.094389 0.219393 -0.244788
7.19286 5.65305 3.68686 -0.003717 -0.015759 -0.138756
5.48093 6.29878 4.89049 0.154390 0.337455 0.064604
7.35157 4.47701 5.85027 -0.059058 0.174054 -0.039226
-0.09971 5.96154 5.70534 0.200315 0.063222 0.024846
-0.02447 8.40073 5.41080 0.212661 -0.063778 -0.062020
0.05789 7.41792 3.40290 -0.035977 0.215761 0.095875
6.42007 8.71321 5.26272 -0.135991 0.021035 0.116104
6.36378 8.05233 3.14107 -0.133705 0.143962 -0.025383
7.96024 0.43124 1.34687 -0.058047 -0.142790 -0.027051
6.81355 1.87352 2.59222 -0.138452 -0.232952 0.345377
0.99938 0.66397 3.22500 -0.337322 0.005440 -0.138138
8.44140 1.56592 4.59615 -0.266933 -0.128595 -0.071786
2.68199 6.51792 0.00747 -0.089470 -0.018779 0.175063
3.46626 2.76272 6.68535 -0.065832 -0.155130 -0.008419
1.28439 5.54006 7.86730 -0.036579 -0.013409 0.014434
8.74043 2.18215 2.05790 -0.282008 -0.162419 -0.138748
-----------------------------------------------------------------------------------
total drift: -0.000950 -0.008222 -0.013506
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.3960627354 eV
energy without entropy= -318.4078965001 energy(sigma->0) = -318.40000732
d Force = 0.2109662E+00[ 0.502E-01, 0.372E+00] d Energy = 0.2100561E+00 0.910E-03
d Force = 0.1704748E+02[ 0.161E+02, 0.180E+02] d Ewald = 0.1704749E+02-0.621E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.210056 1 .order -0.210966 -0.371692 -0.050241
(g-gl).g = 0.541E+00 g.g = 0.568E+00 gl.gl = 0.689E+00
g(Force) = 0.568E+00 g(Stress)= 0.000E+00 ortho =-0.259E-03
gamma = 0.78580
trial = 0.65445
opt step = 0.75879 (harmonic = 0.75674) maximal distance =0.05408467
next E = -318.400064 (d E = -0.21406)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1269867E-01 (-0.8569726E+00)
number of electron 338.0000025 magnetization
augmentation part 48.4122862 magnetization
free energy = -0.318383367350E+03 energy without entropy= -0.318395141384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 2) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.1639725E-01 (-0.1902072E-01)
number of electron 338.0000025 magnetization
augmentation part 48.4141624 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9059
0.9059
free energy = -0.318399764596E+03 energy without entropy= -0.318411565216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7097132E-04 (-0.2395412E-03)
number of electron 338.0000025 magnetization
augmentation part 48.4136266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5761
1.0175 2.1347
free energy = -0.318399693625E+03 energy without entropy= -0.318411491475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 4) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.3325676E-03 (-0.2335520E-03)
number of electron 338.0000025 magnetization
augmentation part 48.4133135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2759
2.3154 0.9458 0.5665
free energy = -0.318400026192E+03 energy without entropy= -0.318411812428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 5) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1287728E-04 (-0.4991818E-04)
number of electron 338.0000025 magnetization
augmentation part 48.4133949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2473
2.4095 0.9179 0.8309 0.8309
free energy = -0.318400013315E+03 energy without entropy= -0.318411801403E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.4120365E-04 (-0.1953921E-04)
number of electron 338.0000025 magnetization
augmentation part 48.4132431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2660
2.4433 1.0117 1.0117 0.9316 0.9316
free energy = -0.318399972112E+03 energy without entropy= -0.318411762276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 51( 7) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.3865091E-05 (-0.6391346E-05)
number of electron 338.0000025 magnetization
augmentation part 48.4132431 magnetization
free energy = -0.318399968246E+03 energy without entropy= -0.318411758579E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3466 2 -57.5339 3 -60.4394 4 -58.7291 5 -58.4696
6 -60.7051 7 -59.1001 8 -59.0149 9 -58.9611 10 -59.0405
11 -59.1789 12 -58.9446 13 -58.9453 14 -59.2092 15 -58.7165
16 -58.8097 17 -57.8828 18 -58.5048 19 -81.3762 20 -81.3865
21 -80.9914 22 -81.6332 23 -81.1059 24 -81.1552 25 -81.4427
26 -81.8143 27 -81.5971 28 -81.5718 29 -81.3572 30 -81.3496
31 -81.7916 32 -82.0730 33 -81.5841 34 -81.9983 35 -81.5846
36 -82.0346 37 -81.5313 38 -81.9283 39 -81.9659 40 -82.0320
41 -81.6853 42 -81.8083 43 -81.6615 44 -81.7589 45 -82.1435
46 -82.3646 47 -81.7106 48 -81.5748 49 -81.8274 50 -81.7115
51 -81.0318 52 -81.1190 53 -81.3678 54 -81.7747 55 -77.1621
56 -77.5449 57 -38.2532 58 -38.0022
E-fermi : -2.2156 XC(G=0): -7.9232 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.2840 2.00000
3 -28.1504 2.00000
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168 -2.7974 2.00031
169 -2.3877 2.00775
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180 5.4819 0.00000
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184 6.0860 0.00000
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204 8.3972 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.4238 2.00000
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3 -28.1568 2.00000
4 -28.0771 2.00000
5 -28.0362 2.00000
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15 -26.8725 2.00000
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21 -26.0370 2.00000
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23 -25.9777 2.00000
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25 -25.8093 2.00000
26 -25.7856 2.00000
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29 -25.7007 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -710.79315 -2555.61818 -5138.38578 112.11649 195.06712 -67.56454
Hartree 7655.56579 6019.36203 3630.08666 169.20550 57.57763 -92.00986
E(xc) -1776.51466 -1776.53672 -1776.81265 -0.32621 0.73671 -0.06698
Local -12136.20343 -8673.40169 -3703.96425 -295.13117 -200.89021 180.17130
n-local -1555.35636 -1552.56483 -1551.36870 -1.75044 2.44913 1.59710
augment 645.27469 649.37032 648.47820 1.87359 -7.36065 -2.71242
Kinetic 7261.52805 7257.90353 7260.83572 17.29417 -45.32555 -18.81664
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.6175671 -25.6040462 -25.2492896 3.2819338 2.2541778 0.5979590
in kB -23.0296038 -55.5354193 -54.7659488 7.1185456 4.8893330 1.2969788
external PRESSURE = -44.4436573 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.245E+03 -.126E+03 0.714E+02 0.302E+03 0.134E+03 -.835E+02 -.563E+02 -.759E+01 0.121E+02 -.317E-02 -.194E-02 0.160E-02
-.214E+03 -.247E+02 -.244E+03 0.239E+03 0.269E+02 0.294E+03 -.241E+02 -.225E+01 -.494E+02 -.594E-04 0.509E-02 0.152E-02
-.237E+03 0.134E+03 0.380E+03 0.264E+03 -.171E+03 -.411E+03 -.277E+02 0.373E+02 0.310E+02 -.153E-02 0.226E-02 0.786E-03
0.284E+03 -.175E+03 -.129E+03 -.310E+03 0.208E+03 0.167E+03 0.254E+02 -.335E+02 -.377E+02 0.227E-02 0.592E-02 0.217E-02
0.387E+03 -.735E+02 0.473E+03 -.415E+03 0.791E+02 -.521E+03 0.273E+02 -.546E+01 0.483E+02 0.483E-03 0.690E-02 0.304E-02
0.332E+02 0.250E+03 0.250E+03 -.375E+02 -.286E+03 -.291E+03 0.427E+01 0.357E+02 0.405E+02 -.362E-02 0.618E-02 -.269E-02
0.431E+03 -.101E+03 0.638E+02 -.481E+03 0.123E+03 -.551E+02 0.501E+02 -.217E+02 -.839E+01 -.132E-02 -.506E-04 0.931E-03
-.489E+03 0.818E+02 0.379E+03 0.540E+03 -.838E+02 -.391E+03 -.516E+02 0.197E+01 0.120E+02 -.613E-03 0.951E-02 0.614E-02
0.163E+03 -.782E+02 0.212E+02 -.174E+03 0.111E+03 0.181E+02 0.115E+02 -.325E+02 -.394E+02 -.166E-02 0.131E-02 0.134E-02
-.692E+02 -.461E+03 -.160E+03 0.833E+02 0.504E+03 0.161E+03 -.141E+02 -.435E+02 -.364E+00 -.102E-02 -.451E-03 -.326E-02
-.620E+01 0.167E+03 -.232E+03 -.128E+02 -.169E+03 0.270E+03 0.189E+02 0.193E+01 -.376E+02 0.271E-02 -.214E-02 0.151E-02
0.433E+02 -.305E+01 -.261E+02 -.489E+02 0.190E+00 0.266E+02 0.559E+01 0.287E+01 -.515E+00 -.127E-03 -.730E-03 -.180E-03
-.490E+02 -.374E+02 0.239E+02 0.523E+02 0.415E+02 -.255E+02 -.369E+01 -.435E+01 0.155E+01 -.198E-03 0.181E-03 -.628E-04
-----------------------------------------------------------------------------------------------
0.258E+02 -.636E+02 0.241E+02 0.924E-13 -.220E-12 -.171E-12 -.258E+02 0.637E+02 -.241E+02 -.918E-02 -.560E-01 0.258E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42761 5.11369 7.31951 -0.295317 0.098517 -0.080053
2.24030 6.04346 7.78702 -0.074397 -0.264108 0.080704
2.62196 5.68972 1.10296 -0.017053 0.823641 0.589371
2.39744 4.29720 5.10880 0.156829 -0.219541 -0.456651
3.52261 4.04142 6.11369 -0.152354 0.046967 0.322455
4.03795 1.59408 6.20859 0.221432 -0.040701 -0.027285
0.62515 2.75575 6.74695 0.145335 0.311292 0.034917
1.15018 3.31940 5.28203 0.434632 -0.346867 0.031647
7.77954 3.57303 8.64437 0.083652 -0.079217 -0.313959
8.21206 2.56657 7.45406 0.227608 0.197645 0.780225
7.40665 6.17451 7.49561 0.284847 -0.012479 0.025137
7.01252 4.91487 8.38416 -0.034655 0.043648 -0.020245
6.81747 6.43510 4.74206 -0.049520 0.013820 -0.101214
7.62941 5.81327 5.95525 -0.862300 0.024861 0.317122
8.45436 8.35173 4.16002 0.212256 -0.205156 -0.531012
7.01144 7.91765 4.33325 -0.110708 -0.177197 -0.108419
8.04413 1.35891 2.33864 0.166529 -0.086110 -0.455250
8.69441 0.71561 3.55332 0.593932 -0.288198 0.277869
3.72334 4.35616 8.39922 0.121217 -0.127955 0.282947
4.38251 6.04515 7.10808 0.234709 0.258801 -0.308222
2.09758 7.16121 7.02126 0.279327 -0.110594 0.236379
1.98988 4.52419 0.89221 -0.179745 -0.128064 0.368988
1.92707 6.34498 2.07082 0.199824 0.020070 0.090185
3.86494 5.43863 1.59064 -0.203936 0.203030 0.070405
2.83339 3.99548 3.84761 0.214697 0.169950 -0.160033
2.12783 5.62600 5.07935 -0.075090 -0.136845 0.036939
4.72008 4.22509 5.51694 -0.067023 -0.123242 -0.262155
4.78114 1.77530 5.10092 0.058428 -0.005124 -0.114327
3.11963 0.65423 5.94711 0.122180 -0.332467 -0.215319
4.79289 1.08366 7.19990 0.424879 0.096064 0.251035
1.10258 1.50960 6.78882 0.182706 -0.272096 0.044686
1.32010 3.49246 7.68505 -0.251089 0.022938 -0.096661
1.71233 2.20979 4.73077 -0.107231 0.130208 -0.095437
0.21705 3.77806 4.44188 -0.469043 0.389762 -0.365194
6.81979 2.84456 0.26377 0.167497 0.024803 -0.026705
8.78449 3.78585 0.48466 0.032366 -0.027944 0.044438
8.41676 1.41033 8.15678 -0.275460 0.011294 0.086785
7.15848 2.35084 6.66250 -0.061633 -0.281020 -0.359473
6.44837 7.11170 7.66109 0.047891 0.045025 -0.080353
-0.48089 6.71652 8.00017 -0.109731 -0.129563 0.017110
6.76314 5.42407 0.58940 0.035864 0.134788 -0.046444
5.87962 4.41321 7.86350 -0.113859 0.201556 -0.236327
7.19219 5.65088 3.68634 -0.001538 -0.002709 -0.141237
5.48181 6.30154 4.88923 0.136057 0.329370 0.074622
7.34660 4.47824 5.84997 -0.025883 0.204466 -0.038053
-0.10274 5.96217 5.70380 0.293736 0.058558 0.020110
-0.02378 8.39894 5.40643 0.237838 -0.058552 -0.021740
0.05912 7.41753 3.39551 -0.114376 0.302089 0.188006
6.42334 8.71297 5.26153 -0.158269 0.039226 0.134275
6.36351 8.05354 3.13930 -0.129749 0.143122 -0.016778
7.95491 0.42585 1.34456 -0.057548 -0.130107 0.014904
6.81138 1.86891 2.59180 -0.171360 -0.216509 0.354087
1.00082 0.66599 3.22746 -0.395820 -0.000450 -0.174638
8.43957 1.56511 4.59316 -0.276602 -0.101856 -0.054150
2.68020 6.52305 0.01054 -0.092345 -0.061967 0.196283
3.47084 2.76283 6.68648 -0.079788 -0.186458 0.028694
1.28132 5.54297 7.87309 0.012717 0.002205 0.007700
8.73706 2.17786 2.04789 -0.315559 -0.194622 -0.100690
-----------------------------------------------------------------------------------
total drift: -0.000122 0.000422 -0.003294
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.3999682464 eV
energy without entropy= -318.4117585788 energy(sigma->0) = -318.40389836
d Force = 0.4103144E-02[ 0.196E-03, 0.801E-02] d Energy = 0.3905511E-02 0.198E-03
d Force = 0.2541734E+01[ 0.252E+01, 0.257E+01] d Ewald = 0.2541738E+01-0.404E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3101345E+00 (-0.2367485E+02)
number of electron 338.0000016 magnetization
augmentation part 48.4090464 magnetization
free energy = -0.318089837634E+03 energy without entropy= -0.318101698687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 2) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.4766220E+00 (-0.5698887E+00)
number of electron 338.0000017 magnetization
augmentation part 48.4454286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8627
0.8627
free energy = -0.318566459617E+03 energy without entropy= -0.318578573889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 3) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.4980065E-02 (-0.8724261E-02)
number of electron 338.0000017 magnetization
augmentation part 48.4121523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
1.0185 1.9212
free energy = -0.318561479553E+03 energy without entropy= -0.318573622677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 4) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.6343112E-02 (-0.7596393E-02)
number of electron 338.0000017 magnetization
augmentation part 48.3987075 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
2.2793 0.8631 0.7070
free energy = -0.318567822664E+03 energy without entropy= -0.318579985841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 5) ---------------------------------------
eigenvalue-minimisations : 3900
total energy-change (2. order) : 0.4510899E-03 (-0.1196580E-02)
number of electron 338.0000017 magnetization
augmentation part 48.4003202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
2.4616 0.9618 0.9618 0.8876
free energy = -0.318567371574E+03 energy without entropy= -0.318579590873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 6) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) : 0.9734850E-03 (-0.7552942E-03)
number of electron 338.0000017 magnetization
augmentation part 48.4013582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.4661 1.0444 1.0444 0.9734 0.9734
free energy = -0.318566398089E+03 energy without entropy= -0.318578665644E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 7) ---------------------------------------
eigenvalue-minimisations : 3918
total energy-change (2. order) :-0.2961742E-04 (-0.1107948E-03)
number of electron 338.0000017 magnetization
augmentation part 48.4040621 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2848
2.4800 1.0212 1.0212 1.1891 1.1891 0.8084
free energy = -0.318566427707E+03 energy without entropy= -0.318578707050E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 8) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.2121885E-04 (-0.7512143E-05)
number of electron 338.0000017 magnetization
augmentation part 48.4037964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3353
2.5092 1.8377 1.0144 1.0144 0.9799 0.9957 0.9957
free energy = -0.318566406488E+03 energy without entropy= -0.318578695637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 52( 9) ---------------------------------------
eigenvalue-minimisations : 2559
total energy-change (2. order) : 0.7811468E-05 (-0.1903161E-05)
number of electron 338.0000017 magnetization
augmentation part 48.4037964 magnetization
free energy = -0.318566398676E+03 energy without entropy= -0.318578707314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3818 2 -57.5765 3 -60.4437 4 -58.7157 5 -58.5029
6 -60.7441 7 -59.1236 8 -59.0015 9 -59.0192 10 -59.0389
11 -59.1984 12 -58.9627 13 -58.9406 14 -59.1449 15 -58.6548
16 -58.7762 17 -57.8274 18 -58.4607 19 -81.3213 20 -81.3956
21 -81.0102 22 -81.4738 23 -81.2599 24 -81.1500 25 -81.5857
26 -81.7068 27 -81.5279 28 -81.6045 29 -81.3728 30 -81.2993
31 -81.7788 32 -82.2167 33 -81.8585 34 -81.7617 35 -81.5952
36 -82.0747 37 -81.5722 38 -81.7632 39 -81.9156 40 -82.1149
41 -81.6748 42 -81.8202 43 -81.6422 44 -81.7812 45 -82.1073
46 -82.1284 47 -81.6255 48 -81.6011 49 -81.7421 50 -81.7115
51 -81.0344 52 -81.0373 53 -81.5290 54 -81.7033 55 -77.2085
56 -77.6364 57 -38.2789 58 -38.0284
E-fermi : -2.2727 XC(G=0): -7.9260 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3909 2.00000
2 -28.2459 2.00000
3 -28.1360 2.00000
4 -28.0539 2.00000
5 -27.9712 2.00000
6 -27.8319 2.00000
7 -27.7354 2.00000
8 -27.6253 2.00000
9 -27.5245 2.00000
10 -27.3569 2.00000
11 -27.2730 2.00000
12 -27.1814 2.00000
13 -27.0806 2.00000
14 -27.0016 2.00000
15 -26.8492 2.00000
16 -26.4957 2.00000
17 -26.4723 2.00000
18 -26.3045 2.00000
19 -26.2441 2.00000
20 -26.0924 2.00000
21 -26.0303 2.00000
22 -26.0105 2.00000
23 -25.9847 2.00000
24 -25.9490 2.00000
25 -25.8626 2.00000
26 -25.7937 2.00000
27 -25.7406 2.00000
28 -25.7147 2.00000
29 -25.6515 2.00000
30 -25.6315 2.00000
31 -25.5828 2.00000
32 -25.5546 2.00000
33 -25.4869 2.00000
34 -25.4752 2.00000
35 -25.3483 2.00000
36 -25.0652 2.00000
37 -22.7917 2.00000
38 -22.3652 2.00000
39 -15.9045 2.00000
40 -15.8179 2.00000
41 -15.4981 2.00000
42 -15.1337 2.00000
43 -14.7429 2.00000
44 -14.4960 2.00000
45 -14.1689 2.00000
46 -13.8675 2.00000
47 -13.5007 2.00000
48 -13.0610 2.00000
49 -12.7355 2.00000
50 -12.5916 2.00000
51 -12.1431 2.00000
52 -11.8441 2.00000
53 -11.5302 2.00000
54 -11.3716 2.00000
55 -11.1141 2.00000
56 -11.0705 2.00000
57 -10.8864 2.00000
58 -10.7153 2.00000
59 -10.5228 2.00000
60 -10.4547 2.00000
61 -10.3290 2.00000
62 -10.2580 2.00000
63 -10.1458 2.00000
64 -10.1249 2.00000
65 -10.0433 2.00000
66 -9.9665 2.00000
67 -9.9245 2.00000
68 -9.7995 2.00000
69 -9.7745 2.00000
70 -9.7562 2.00000
71 -9.7310 2.00000
72 -9.5971 2.00000
73 -9.5607 2.00000
74 -9.4781 2.00000
75 -9.3665 2.00000
76 -9.3487 2.00000
77 -9.3106 2.00000
78 -9.2046 2.00000
79 -9.1501 2.00000
80 -9.1081 2.00000
81 -9.0784 2.00000
82 -9.0194 2.00000
83 -8.9388 2.00000
84 -8.8581 2.00000
85 -8.8036 2.00000
86 -8.7335 2.00000
87 -8.6897 2.00000
88 -8.5512 2.00000
89 -8.5275 2.00000
90 -8.2543 2.00000
91 -8.2327 2.00000
92 -8.1584 2.00000
93 -7.8993 2.00000
94 -7.2559 2.00000
95 -7.1421 2.00000
96 -6.9729 2.00000
97 -6.8637 2.00000
98 -6.7412 2.00000
99 -6.6362 2.00000
100 -6.5811 2.00000
101 -6.5122 2.00000
102 -6.4477 2.00000
103 -6.4196 2.00000
104 -6.3653 2.00000
105 -6.3199 2.00000
106 -6.2872 2.00000
107 -6.2117 2.00000
108 -6.1183 2.00000
109 -6.0643 2.00000
110 -5.9947 2.00000
111 -5.9668 2.00000
112 -5.8871 2.00000
113 -5.8830 2.00000
114 -5.8543 2.00000
115 -5.7805 2.00000
116 -5.7200 2.00000
117 -5.7131 2.00000
118 -5.6873 2.00000
119 -5.6527 2.00000
120 -5.5925 2.00000
121 -5.5399 2.00000
122 -5.5060 2.00000
123 -5.4805 2.00000
124 -5.4626 2.00000
125 -5.4311 2.00000
126 -5.4282 2.00000
127 -5.2991 2.00000
128 -5.2657 2.00000
129 -5.2508 2.00000
130 -5.2145 2.00000
131 -5.1522 2.00000
132 -5.1345 2.00000
133 -5.1014 2.00000
134 -5.0547 2.00000
135 -5.0258 2.00000
136 -4.9863 2.00000
137 -4.9703 2.00000
138 -4.9116 2.00000
139 -4.8772 2.00000
140 -4.8496 2.00000
141 -4.8341 2.00000
142 -4.7718 2.00000
143 -4.7460 2.00000
144 -4.7017 2.00000
145 -4.6678 2.00000
146 -4.6394 2.00000
147 -4.6135 2.00000
148 -4.5802 2.00000
149 -4.5295 2.00000
150 -4.4582 2.00000
151 -4.3801 2.00000
152 -4.3558 2.00000
153 -4.3157 2.00000
154 -4.2962 2.00000
155 -4.2557 2.00000
156 -4.1718 2.00000
157 -4.1523 2.00000
158 -4.0866 2.00000
159 -4.0618 2.00000
160 -4.0048 2.00000
161 -3.9493 2.00000
162 -3.7653 2.00000
163 -3.5515 2.00000
164 -3.4747 2.00000
165 -3.1901 2.00000
166 -3.1286 2.00000
167 -2.8222 2.00071
168 -2.8166 2.00082
169 -2.4433 2.00495
170 3.5065 0.00000
171 3.8178 0.00000
172 4.0560 0.00000
173 4.3028 0.00000
174 4.4372 0.00000
175 4.6255 0.00000
176 4.7372 0.00000
177 4.8662 0.00000
178 5.0792 0.00000
179 5.2922 0.00000
180 5.5172 0.00000
181 5.5420 0.00000
182 5.6188 0.00000
183 5.8337 0.00000
184 6.0994 0.00000
185 6.2933 0.00000
186 6.5677 0.00000
187 6.6571 0.00000
188 6.7159 0.00000
189 6.8126 0.00000
190 7.0152 0.00000
191 7.1427 0.00000
192 7.2797 0.00000
193 7.3742 0.00000
194 7.4612 0.00000
195 7.5732 0.00000
196 7.6686 0.00000
197 7.7575 0.00000
198 7.7771 0.00000
199 7.9288 0.00000
200 7.9774 0.00000
201 8.0717 0.00000
202 8.2099 0.00000
203 8.2474 0.00000
204 8.3606 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3621 2.00000
2 -28.2820 2.00000
3 -28.1370 2.00000
4 -28.0516 2.00000
5 -27.9772 2.00000
6 -27.8333 2.00000
7 -27.7388 2.00000
8 -27.6159 2.00000
9 -27.4994 2.00000
10 -27.4215 2.00000
11 -27.2303 2.00000
12 -27.1770 2.00000
13 -27.0690 2.00000
14 -27.0205 2.00000
15 -26.8503 2.00000
16 -26.4891 2.00000
17 -26.4762 2.00000
18 -26.3085 2.00000
19 -26.2482 2.00000
20 -26.0849 2.00000
21 -26.0432 2.00000
22 -26.0146 2.00000
23 -25.9897 2.00000
24 -25.9385 2.00000
25 -25.8598 2.00000
26 -25.7938 2.00000
27 -25.7413 2.00000
28 -25.7139 2.00000
29 -25.6630 2.00000
30 -25.6340 2.00000
31 -25.5835 2.00000
32 -25.5559 2.00000
33 -25.4868 2.00000
34 -25.4703 2.00000
35 -25.3497 2.00000
36 -25.0660 2.00000
37 -22.7920 2.00000
38 -22.3657 2.00000
39 -15.8854 2.00000
40 -15.8397 2.00000
41 -15.5055 2.00000
42 -15.1298 2.00000
43 -14.7311 2.00000
44 -14.4850 2.00000
45 -14.2005 2.00000
46 -13.8423 2.00000
47 -13.5016 2.00000
48 -13.0762 2.00000
49 -12.7061 2.00000
50 -12.6261 2.00000
51 -12.1421 2.00000
52 -11.8273 2.00000
53 -11.4870 2.00000
54 -11.4493 2.00000
55 -11.1451 2.00000
56 -11.0004 2.00000
57 -10.8667 2.00000
58 -10.7239 2.00000
59 -10.5323 2.00000
60 -10.3932 2.00000
61 -10.3686 2.00000
62 -10.3555 2.00000
63 -10.1962 2.00000
64 -10.0881 2.00000
65 -10.0560 2.00000
66 -9.9430 2.00000
67 -9.8936 2.00000
68 -9.8355 2.00000
69 -9.7438 2.00000
70 -9.7183 2.00000
71 -9.6926 2.00000
72 -9.6050 2.00000
73 -9.5692 2.00000
74 -9.4737 2.00000
75 -9.3760 2.00000
76 -9.3329 2.00000
77 -9.2884 2.00000
78 -9.1844 2.00000
79 -9.1496 2.00000
80 -9.1391 2.00000
81 -9.1259 2.00000
82 -9.0229 2.00000
83 -8.9706 2.00000
84 -8.8415 2.00000
85 -8.7859 2.00000
86 -8.7365 2.00000
87 -8.6716 2.00000
88 -8.6033 2.00000
89 -8.5182 2.00000
90 -8.2872 2.00000
91 -8.2234 2.00000
92 -8.1718 2.00000
93 -7.8755 2.00000
94 -7.2481 2.00000
95 -7.1400 2.00000
96 -6.9926 2.00000
97 -6.8532 2.00000
98 -6.7569 2.00000
99 -6.6380 2.00000
100 -6.5918 2.00000
101 -6.4990 2.00000
102 -6.4517 2.00000
103 -6.4289 2.00000
104 -6.3738 2.00000
105 -6.2832 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -795.21246 -2498.50758 -5178.16558 116.18897 247.81900 -122.59758
Hartree 7581.56982 6067.87976 3591.04360 170.89655 87.76546 -119.45518
E(xc) -1776.39846 -1776.39872 -1776.68740 -0.32361 0.82127 -0.16899
Local -11980.09536 -8777.43560 -3625.33436 -301.23457 -280.19677 257.55962
n-local -1555.09800 -1552.31010 -1551.43820 -1.73476 2.41131 1.95070
augment 645.37392 649.08606 648.52512 1.90531 -7.57146 -2.35916
Kinetic 7262.92140 7255.27708 7260.17603 18.03211 -48.41345 -15.40899
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.0576422 -26.5276152 -25.9992899 3.7300099 2.6353654 -0.4795688
in kB -23.9841310 -57.5386493 -56.3927066 8.0904270 5.7161325 -1.0401892
external PRESSURE = -45.9718289 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.750E+02 -.497E+02 0.146E+01 -.847E+02 0.493E+02 -.676E+01 0.950E+01 0.425E+00 0.553E+01 -.416E-02 -.770E-03 0.430E-02
0.618E+02 -.626E+02 -.683E+02 -.660E+02 0.526E+02 0.671E+02 0.416E+01 0.979E+01 0.133E+01 0.224E-02 -.264E-03 0.534E-02
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0.251E+02 -.172E+02 0.184E+02 -.316E+02 0.229E+02 -.176E+02 0.650E+01 -.552E+01 -.112E+01 -.436E-02 -.934E-03 0.322E-02
-.184E+02 0.101E+03 -.267E+02 0.184E+02 -.100E+03 0.267E+02 0.361E+00 -.107E+01 0.748E-01 -.699E-02 0.796E-03 0.182E-02
0.568E+02 0.576E+01 -.759E+01 -.651E+02 -.221E+01 0.683E+00 0.808E+01 -.354E+01 0.672E+01 0.841E-02 -.119E-02 0.503E-02
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0.481E+02 -.317E+03 -.164E+03 -.766E+02 0.345E+03 0.205E+03 0.286E+02 -.275E+02 -.402E+02 0.990E-02 0.235E-03 -.124E-01
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0.632E+02 0.423E+03 0.676E+02 -.102E+03 -.465E+03 -.780E+02 0.392E+02 0.415E+02 0.102E+02 -.746E-02 0.178E-02 0.113E-02
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0.161E+03 -.872E+02 0.420E+03 -.201E+03 0.106E+03 -.454E+03 0.398E+02 -.191E+02 0.334E+02 0.192E-01 -.463E-02 -.111E-02
0.354E+03 0.271E+03 -.345E+03 -.391E+03 -.300E+03 0.372E+03 0.374E+02 0.292E+02 -.271E+02 -.226E-02 0.152E-02 -.128E-02
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0.231E+03 -.451E+03 -.264E+03 -.271E+03 0.491E+03 0.272E+03 0.405E+02 -.399E+02 -.877E+01 -.482E-02 -.338E-02 0.663E-02
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0.103E+03 -.227E+03 -.482E+03 -.113E+03 0.247E+03 0.532E+03 0.106E+02 -.205E+02 -.498E+02 -.326E-02 -.276E-02 -.310E-02
0.198E+03 0.126E+03 -.144E+03 -.247E+03 -.147E+03 0.124E+03 0.487E+02 0.212E+02 0.196E+02 -.968E-02 -.119E-02 0.670E-02
0.466E+02 0.196E+03 0.492E+03 -.334E+02 -.228E+03 -.535E+03 -.133E+02 0.322E+02 0.427E+02 -.171E-02 0.198E-02 -.486E-02
0.393E+03 -.128E+03 0.217E+03 -.451E+03 0.122E+03 -.211E+03 0.575E+02 0.608E+01 -.587E+01 -.143E-01 -.246E-02 0.321E-03
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0.280E+03 -.173E+03 -.132E+03 -.304E+03 0.206E+03 0.170E+03 0.245E+02 -.331E+02 -.376E+02 -.726E-02 0.149E-03 0.157E-03
0.390E+03 -.700E+02 0.467E+03 -.418E+03 0.762E+02 -.516E+03 0.277E+02 -.620E+01 0.483E+02 -.760E-02 -.647E-03 -.570E-02
0.382E+02 0.244E+03 0.251E+03 -.432E+02 -.281E+03 -.291E+03 0.493E+01 0.363E+02 0.401E+02 0.142E-01 0.482E-03 -.648E-02
0.431E+03 -.108E+03 0.686E+02 -.480E+03 0.129E+03 -.586E+02 0.494E+02 -.209E+02 -.983E+01 -.403E-02 0.161E-02 -.858E-02
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0.162E+03 -.859E+02 0.206E+02 -.176E+03 0.119E+03 0.187E+02 0.133E+02 -.329E+02 -.392E+02 0.161E-01 0.481E-03 -.145E-03
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0.430E+02 -.276E+01 -.266E+02 -.485E+02 -.658E-01 0.271E+02 0.562E+01 0.279E+01 -.533E+00 0.172E-02 -.962E-04 0.134E-02
-.489E+02 -.372E+02 0.233E+02 0.524E+02 0.416E+02 -.251E+02 -.369E+01 -.440E+01 0.174E+01 0.238E-02 0.312E-04 -.134E-02
-----------------------------------------------------------------------------------------------
0.300E+02 -.639E+02 0.239E+02 -.654E-12 -.817E-12 -.121E-12 -.301E+02 0.639E+02 -.240E+02 0.111E+00 -.164E-01 0.526E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42271 5.12194 7.33635 -0.187203 -0.027279 0.237412
2.23096 6.04888 7.81155 0.023620 -0.188837 0.090262
2.60919 5.73250 1.13232 0.046030 0.101735 0.354360
2.39473 4.27805 5.11486 -0.000579 0.261529 0.088633
3.51646 4.04063 6.14238 0.017770 0.229355 -0.333611
4.05201 1.59038 6.20879 0.375016 -0.264621 0.070630
0.64885 2.75191 6.74436 -0.157380 0.001451 -0.184348
1.16556 3.29127 5.27555 -0.450866 0.534244 0.081337
7.79801 3.56519 8.62385 -0.191780 0.160691 0.012713
8.23277 2.57153 7.45731 -0.122085 -0.226442 -0.011996
7.39900 6.17709 7.49183 -0.003436 -0.050247 0.053657
7.01855 4.90826 8.37891 -0.112235 0.160673 -0.056484
6.82011 6.43745 4.72976 -0.019107 0.119366 -0.061301
7.60379 5.82532 5.95919 -0.013300 -0.144330 -0.190914
8.46044 8.34810 4.13630 0.065779 -0.195960 -0.232313
7.01257 7.91492 4.31721 0.104908 0.127732 -0.019035
8.03153 1.33804 2.31450 0.098221 -0.308185 0.056431
8.70931 0.70816 3.54913 -0.372154 -0.026096 -0.317895
3.72811 4.35999 8.41940 0.015729 0.035445 0.208779
4.37842 6.05757 7.12373 0.024881 0.087206 -0.311126
2.09882 7.16369 7.04638 0.194438 -0.017716 0.073605
1.97865 4.54313 0.92227 0.029358 0.393535 0.460775
1.92488 6.38192 2.09765 0.096880 0.062361 0.138712
3.85553 5.47668 1.60889 -0.180415 0.192316 0.132025
2.84736 3.99068 3.87172 0.353847 0.204041 -0.504581
2.09251 5.61146 5.10177 0.139002 -0.452930 -0.031442
4.70869 4.24866 5.52300 -0.191352 -0.205749 -0.093007
4.77885 1.76228 5.09055 0.081086 0.117017 -0.089840
3.13629 0.64132 5.96077 0.041822 -0.198882 -0.195723
4.82103 1.07620 7.19595 0.315625 0.233147 0.101483
1.10236 1.48975 6.78745 0.328859 -0.018130 0.031066
1.34028 3.50031 7.66054 -0.056452 0.020166 0.132723
1.71482 2.21217 4.71290 0.055615 -0.592031 -0.282284
0.19372 3.77274 4.45526 0.140903 0.111660 -0.034969
6.85171 2.82897 0.25858 0.056990 0.117632 -0.066560
8.80462 3.78777 0.45763 0.130985 -0.008000 0.078926
8.42948 1.41299 8.15717 -0.258074 0.054268 0.131004
7.17907 2.33656 6.63820 0.389556 -0.036002 0.105068
6.43129 7.10678 7.67543 0.182040 0.004921 -0.089949
-0.49206 6.71396 7.98178 0.115877 0.064299 0.162973
6.78424 5.42806 0.58879 0.062248 -0.090921 -0.208223
5.87944 4.41370 7.86295 -0.017140 0.133476 -0.070183
7.18890 5.64023 3.67916 -0.024344 0.091806 -0.031896
5.49054 6.32577 4.88554 -0.281768 0.151195 0.058201
7.32152 4.49087 5.84727 -0.019934 0.213171 0.033686
-0.10793 5.96710 5.69693 -0.386317 -0.026812 0.241658
-0.01269 8.38829 5.38440 0.229275 -0.080150 -0.025303
0.06142 7.42545 3.36561 -0.080662 0.121819 0.114490
6.43410 8.71312 5.26007 -0.054142 -0.131122 -0.038396
6.35793 8.06411 3.13011 -0.157224 0.064709 0.028445
7.92705 0.39533 1.33379 -0.074316 -0.154719 0.007876
6.79519 1.83934 2.60125 0.055706 -0.241357 0.184717
0.99498 0.67581 3.23379 0.246064 -0.017681 -0.333748
8.42166 1.55784 4.57680 -0.150333 -0.044305 0.076625
2.66846 6.54605 0.03194 -0.142266 -0.105016 0.128875
3.49058 2.75727 6.69291 -0.144066 -0.228763 0.215297
1.26674 5.55726 7.90161 0.077099 -0.035922 -0.000302
8.71036 2.15063 1.99578 -0.246301 -0.052763 -0.077012
-----------------------------------------------------------------------------------
total drift: -0.001948 0.002772 0.007639
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.5663986764 eV
energy without entropy= -318.5787073137 energy(sigma->0) = -318.57050156
d Force = 0.1673566E+00[ 0.398E-01, 0.295E+00] d Energy = 0.1664304E+00 0.926E-03
d Force = 0.6708313E+02[ 0.661E+02, 0.680E+02] d Ewald = 0.6708842E+02-0.529E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.166430 1 .order -0.167357 -0.294888 -0.039826
(g-gl).g = 0.428E+00 g.g = 0.435E+00 gl.gl = 0.568E+00
g(Force) = 0.435E+00 g(Stress)= 0.000E+00 ortho = 0.188E-02
gamma = 0.75377
trial = 0.67532
opt step = 0.78350 (harmonic = 0.78076) maximal distance =0.04962873
next E = -318.569585 (d E = -0.16962)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8385089E-02 (-0.6081478E+00)
number of electron 338.0000010 magnetization
augmentation part 48.4017741 magnetization
free energy = -0.318558021399E+03 energy without entropy= -0.318570459299E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 2) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.1116692E-01 (-0.1361240E-01)
number of electron 338.0000010 magnetization
augmentation part 48.4038273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8990
0.8990
free energy = -0.318569188317E+03 energy without entropy= -0.318581735280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 3) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5064820E-05 (-0.2083445E-03)
number of electron 338.0000010 magnetization
augmentation part 48.4025403 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5316
1.0415 2.0218
free energy = -0.318569193382E+03 energy without entropy= -0.318581772963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 4) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.2327266E-03 (-0.1966724E-03)
number of electron 338.0000010 magnetization
augmentation part 48.4019158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.3212 0.9181 0.6437
free energy = -0.318569426108E+03 energy without entropy= -0.318582051505E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 5) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.2459396E-04 (-0.3286576E-04)
number of electron 338.0000010 magnetization
augmentation part 48.4019882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
2.4450 0.9000 0.8878 0.8878
free energy = -0.318569401515E+03 energy without entropy= -0.318582049477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.3087970E-04 (-0.1922379E-04)
number of electron 338.0000010 magnetization
augmentation part 48.4020841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
2.4663 1.0127 1.0127 0.9698 0.9698
free energy = -0.318569370635E+03 energy without entropy= -0.318582035468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 53( 7) ---------------------------------------
eigenvalue-minimisations : 2811
total energy-change (2. order) : 0.1607987E-07 (-0.3493995E-05)
number of electron 338.0000010 magnetization
augmentation part 48.4020841 magnetization
free energy = -0.318569370619E+03 energy without entropy= -0.318582047638E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3902 2 -57.5865 3 -60.4474 4 -58.7141 5 -58.5095
6 -60.7507 7 -59.1276 8 -58.9998 9 -59.0276 10 -59.0381
11 -59.2006 12 -58.9651 13 -58.9379 14 -59.1335 15 -58.6424
16 -58.7685 17 -57.8146 18 -58.4503 19 -81.3154 20 -81.3987
21 -81.0154 22 -81.4492 23 -81.2911 24 -81.1513 25 -81.6091
26 -81.6890 27 -81.5164 28 -81.6098 29 -81.3752 30 -81.2921
31 -81.7770 32 -82.2412 33 -81.9042 34 -81.7222 35 -81.5949
36 -82.0808 37 -81.5780 38 -81.7351 39 -81.9065 40 -82.1274
41 -81.6718 42 -81.8212 43 -81.6368 44 -81.7827 45 -82.0994
46 -82.0886 47 -81.6087 48 -81.6046 49 -81.7250 50 -81.7093
51 -81.0333 52 -81.0203 53 -81.5536 54 -81.6869 55 -77.2206
56 -77.6515 57 -38.2861 58 -38.0294
E-fermi : -2.2849 XC(G=0): -7.9258 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3916 2.00000
2 -28.2403 2.00000
3 -28.1385 2.00000
4 -28.0537 2.00000
5 -27.9664 2.00000
6 -27.8350 2.00000
7 -27.7326 2.00000
8 -27.6297 2.00000
9 -27.5168 2.00000
10 -27.3561 2.00000
11 -27.2670 2.00000
12 -27.1731 2.00000
13 -27.0772 2.00000
14 -26.9968 2.00000
15 -26.8458 2.00000
16 -26.4794 2.00000
17 -26.4617 2.00000
18 -26.2964 2.00000
19 -26.2289 2.00000
20 -26.0949 2.00000
21 -26.0292 2.00000
22 -26.0098 2.00000
23 -25.9837 2.00000
24 -25.9457 2.00000
25 -25.8652 2.00000
26 -25.7941 2.00000
27 -25.7386 2.00000
28 -25.7123 2.00000
29 -25.6459 2.00000
30 -25.6302 2.00000
31 -25.5828 2.00000
32 -25.5530 2.00000
33 -25.4734 2.00000
34 -25.4663 2.00000
35 -25.3623 2.00000
36 -25.0545 2.00000
37 -22.8059 2.00000
38 -22.3759 2.00000
39 -15.9063 2.00000
40 -15.8148 2.00000
41 -15.5015 2.00000
42 -15.1367 2.00000
43 -14.7418 2.00000
44 -14.5017 2.00000
45 -14.1770 2.00000
46 -13.8631 2.00000
47 -13.4960 2.00000
48 -13.0575 2.00000
49 -12.7403 2.00000
50 -12.5979 2.00000
51 -12.1468 2.00000
52 -11.8404 2.00000
53 -11.5318 2.00000
54 -11.3702 2.00000
55 -11.1153 2.00000
56 -11.0714 2.00000
57 -10.8910 2.00000
58 -10.7109 2.00000
59 -10.5221 2.00000
60 -10.4540 2.00000
61 -10.3236 2.00000
62 -10.2553 2.00000
63 -10.1454 2.00000
64 -10.1210 2.00000
65 -10.0458 2.00000
66 -9.9637 2.00000
67 -9.9190 2.00000
68 -9.7975 2.00000
69 -9.7736 2.00000
70 -9.7561 2.00000
71 -9.7332 2.00000
72 -9.5961 2.00000
73 -9.5572 2.00000
74 -9.4756 2.00000
75 -9.3651 2.00000
76 -9.3470 2.00000
77 -9.3106 2.00000
78 -9.2006 2.00000
79 -9.1448 2.00000
80 -9.1088 2.00000
81 -9.0785 2.00000
82 -9.0140 2.00000
83 -8.9342 2.00000
84 -8.8627 2.00000
85 -8.7974 2.00000
86 -8.7304 2.00000
87 -8.6839 2.00000
88 -8.5470 2.00000
89 -8.5198 2.00000
90 -8.2558 2.00000
91 -8.2284 2.00000
92 -8.1587 2.00000
93 -7.9034 2.00000
94 -7.2494 2.00000
95 -7.1401 2.00000
96 -6.9705 2.00000
97 -6.8588 2.00000
98 -6.7385 2.00000
99 -6.6399 2.00000
100 -6.5749 2.00000
101 -6.5076 2.00000
102 -6.4401 2.00000
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168 -2.7938 2.00189
169 -2.4501 1.99274
170 3.5292 0.00000
171 3.6741 0.00000
172 4.0197 0.00000
173 4.3446 0.00000
174 4.4512 0.00000
175 4.5750 0.00000
176 4.7098 0.00000
177 4.9375 0.00000
178 5.2547 0.00000
179 5.2770 0.00000
180 5.4464 0.00000
181 5.6462 0.00000
182 5.9060 0.00000
183 5.9685 0.00000
184 6.0521 0.00000
185 6.3462 0.00000
186 6.4279 0.00000
187 6.4423 0.00000
188 6.6771 0.00000
189 6.7413 0.00000
190 6.8358 0.00000
191 6.8857 0.00000
192 7.1075 0.00000
193 7.2795 0.00000
194 7.3693 0.00000
195 7.5149 0.00000
196 7.6101 0.00000
197 7.6374 0.00000
198 7.8281 0.00000
199 7.9272 0.00000
200 8.0320 0.00000
201 8.0987 0.00000
202 8.1796 0.00000
203 8.3396 0.00000
204 8.4429 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
10.206 13.573 0.000 0.005 0.009 -0.001 -0.016 -0.029
13.573 18.049 0.001 0.007 0.012 -0.002 -0.021 -0.038
0.000 0.001 -4.369 0.008 -0.006 8.563 -0.016 0.012
0.005 0.007 0.008 -4.368 -0.001 -0.016 8.562 0.002
0.009 0.012 -0.006 -0.001 -4.364 0.012 0.002 8.554
-0.001 -0.002 8.563 -0.016 0.012 -18.921 0.032 -0.025
-0.016 -0.021 -0.016 8.562 0.002 0.032 -18.919 -0.005
-0.029 -0.038 0.012 0.002 8.554 -0.025 -0.005 -18.904
total augmentation occupancy for first ion, spin component: 1
7.245 -3.378 0.076 0.264 0.353 0.017 0.060 0.083
-3.378 1.800 -0.052 -0.242 -0.356 -0.011 -0.042 -0.058
0.076 -0.052 1.466 0.097 -0.093 0.140 -0.011 0.006
0.264 -0.242 0.097 1.405 -0.054 -0.011 0.127 -0.004
0.353 -0.356 -0.093 -0.054 1.444 0.006 -0.004 0.122
0.017 -0.011 0.140 -0.011 0.006 0.017 -0.004 0.002
0.060 -0.042 -0.011 0.127 -0.004 -0.004 0.015 -0.000
0.083 -0.058 0.006 -0.004 0.122 0.002 -0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -808.39313 -2489.69268 -5184.36698 116.94901 256.38496 -131.47167
Hartree 7569.90612 6075.39052 3584.95790 171.20593 92.70388 -123.86644
E(xc) -1776.38116 -1776.37815 -1776.66833 -0.32285 0.83467 -0.18542
Local -11955.58987 -8793.52564 -3613.07584 -302.34922 -293.11589 270.02255
n-local -1555.04872 -1552.26366 -1551.44712 -1.73678 2.40738 2.00579
augment 645.38313 649.04163 648.52865 1.91087 -7.60508 -2.30157
Kinetic 7263.12921 7254.87221 7260.06244 18.14926 -48.90778 -14.85044
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.1129155 -26.6742671 -26.1277728 3.8062166 2.7021534 -0.6471914
in kB -24.1040191 -57.8567387 -56.6713872 8.2557199 5.8609963 -1.4037643
external PRESSURE = -46.2107150 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.749E+02 -.495E+02 0.985E+00 -.845E+02 0.491E+02 -.622E+01 0.950E+01 0.415E+00 0.552E+01 -.203E-02 -.177E-04 0.208E-02
0.617E+02 -.616E+02 -.686E+02 -.659E+02 0.516E+02 0.674E+02 0.418E+01 0.981E+01 0.132E+01 0.586E-03 0.769E-03 0.281E-02
-.309E+02 -.991E+02 -.781E+02 0.311E+02 0.998E+02 0.765E+02 -.215E+00 -.770E+00 0.197E+01 0.146E-02 -.111E-02 -.234E-02
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0.249E+02 -.172E+02 0.174E+02 -.314E+02 0.230E+02 -.167E+02 0.651E+01 -.554E+01 -.116E+01 -.166E-02 -.148E-03 0.141E-02
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0.564E+02 0.656E+01 -.776E+01 -.647E+02 -.309E+01 0.799E+00 0.805E+01 -.353E+01 0.674E+01 0.419E-02 0.513E-03 0.212E-02
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0.263E+02 -.622E+02 0.592E+02 -.205E+02 0.681E+02 -.547E+02 -.586E+01 -.573E+01 -.458E+01 -.216E-02 -.266E-03 0.659E-03
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0.536E+02 -.692E+01 0.781E+02 -.461E+02 0.160E+01 -.767E+02 -.739E+01 0.550E+01 -.138E+01 -.164E-03 -.230E-03 -.362E-03
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0.188E+02 0.313E+02 0.169E+03 -.269E+02 -.363E+02 -.176E+03 0.752E+01 0.502E+01 0.588E+01 0.477E-02 -.635E-03 -.106E-02
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-.126E+03 0.120E+03 0.471E+03 0.158E+03 -.114E+03 -.520E+03 -.316E+02 -.600E+01 0.483E+02 -.908E-02 -.148E-03 -.176E-02
0.640E+02 0.422E+03 0.667E+02 -.103E+03 -.464E+03 -.770E+02 0.391E+02 0.416E+02 0.101E+02 -.855E-03 -.134E-02 0.290E-02
-.930E+02 0.288E+03 -.457E+03 0.125E+03 -.309E+03 0.498E+03 -.314E+02 0.220E+02 -.411E+02 -.451E-02 -.247E-03 0.343E-02
-.154E+03 0.444E+03 -.234E+03 0.174E+03 -.499E+03 0.236E+03 -.194E+02 0.552E+02 -.208E+01 0.676E-02 -.363E-02 0.399E-02
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0.160E+03 -.868E+02 0.419E+03 -.200E+03 0.106E+03 -.452E+03 0.397E+02 -.190E+02 0.329E+02 0.591E-02 -.838E-03 0.216E-02
0.353E+03 0.270E+03 -.345E+03 -.391E+03 -.299E+03 0.372E+03 0.373E+02 0.292E+02 -.271E+02 0.283E-02 0.466E-03 -.198E-02
-.199E+03 -.126E+02 -.395E+03 0.241E+03 0.225E+02 0.432E+03 -.416E+02 -.999E+01 -.367E+02 0.929E-02 0.132E-02 -.540E-02
-.445E+02 0.451E+03 -.301E+03 0.508E+02 -.499E+03 0.328E+03 -.652E+01 0.479E+02 -.269E+02 0.843E-02 0.806E-03 0.223E-02
0.259E+03 0.220E+03 0.970E+02 -.302E+03 -.231E+03 -.131E+03 0.438E+02 0.114E+02 0.337E+02 0.211E-02 -.863E-03 0.141E-02
0.231E+03 -.450E+03 -.264E+03 -.271E+03 0.490E+03 0.273E+03 0.405E+02 -.398E+02 -.887E+01 -.638E-02 -.173E-02 0.508E-02
-.213E+03 -.323E+03 -.339E+03 0.258E+03 0.348E+03 0.359E+03 -.449E+02 -.248E+02 -.202E+02 0.516E-02 -.154E-02 0.205E-02
0.102E+03 -.225E+03 -.482E+03 -.113E+03 0.246E+03 0.531E+03 0.105E+02 -.205E+02 -.498E+02 -.641E-04 0.326E-03 -.118E-02
0.198E+03 0.127E+03 -.144E+03 -.247E+03 -.148E+03 0.125E+03 0.488E+02 0.212E+02 0.196E+02 -.662E-02 0.330E-03 0.205E-02
0.468E+02 0.197E+03 0.492E+03 -.336E+02 -.229E+03 -.535E+03 -.132E+02 0.322E+02 0.426E+02 -.126E-02 -.193E-02 -.424E-02
0.395E+03 -.128E+03 0.216E+03 -.453E+03 0.122E+03 -.210E+03 0.576E+02 0.591E+01 -.596E+01 -.557E-02 0.155E-02 0.709E-03
0.109E+03 0.215E+03 0.167E+03 -.121E+03 -.267E+03 -.174E+03 0.123E+02 0.526E+02 0.771E+01 -.365E-02 0.152E-02 0.354E-02
-.239E+03 -.121E+03 0.718E+02 0.293E+03 0.128E+03 -.837E+02 -.539E+02 -.662E+01 0.122E+02 0.633E-02 0.152E-03 0.246E-02
-.219E+03 -.237E+02 -.242E+03 0.244E+03 0.254E+02 0.291E+03 -.239E+02 -.179E+01 -.489E+02 0.886E-02 -.485E-03 -.236E-02
-.232E+03 0.139E+03 0.377E+03 0.260E+03 -.176E+03 -.409E+03 -.279E+02 0.375E+02 0.317E+02 0.917E-02 0.113E-02 -.889E-02
0.279E+03 -.172E+03 -.133E+03 -.303E+03 0.205E+03 0.170E+03 0.243E+02 -.331E+02 -.375E+02 -.307E-02 0.192E-03 0.104E-02
0.391E+03 -.694E+02 0.467E+03 -.418E+03 0.758E+02 -.515E+03 0.277E+02 -.633E+01 0.483E+02 -.568E-02 0.772E-03 -.525E-02
0.390E+02 0.243E+03 0.251E+03 -.442E+02 -.280E+03 -.291E+03 0.504E+01 0.363E+02 0.400E+02 0.325E-02 -.433E-02 -.619E-02
0.431E+03 -.110E+03 0.694E+02 -.480E+03 0.130E+03 -.592E+02 0.493E+02 -.208E+02 -.101E+02 -.437E-02 -.248E-02 -.297E-02
-.494E+03 0.735E+02 0.380E+03 0.549E+03 -.748E+02 -.393E+03 -.541E+02 0.130E+01 0.124E+02 0.799E-02 0.523E-03 -.299E-02
0.162E+03 -.871E+02 0.205E+02 -.176E+03 0.120E+03 0.187E+02 0.136E+02 -.330E+02 -.391E+02 0.474E-02 -.216E-02 -.235E-02
-.700E+02 -.454E+03 -.153E+03 0.840E+02 0.497E+03 0.152E+03 -.141E+02 -.435E+02 0.107E+01 -.189E-02 0.269E-02 0.424E-02
-.973E+01 0.168E+03 -.234E+03 -.829E+01 -.171E+03 0.272E+03 0.179E+02 0.260E+01 -.375E+02 -.781E-03 -.919E-03 0.338E-02
0.429E+02 -.272E+01 -.267E+02 -.485E+02 -.106E+00 0.272E+02 0.562E+01 0.278E+01 -.536E+00 0.885E-03 0.907E-04 0.789E-03
-.489E+02 -.372E+02 0.232E+02 0.524E+02 0.416E+02 -.250E+02 -.369E+01 -.441E+01 0.177E+01 0.965E-03 -.107E-03 -.803E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.640E+02 0.238E+02 0.227E-12 0.767E-12 0.103E-12 -.308E+02 0.640E+02 -.239E+02 0.472E-01 0.340E-02 0.329E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.42193 5.12326 7.33905 -0.166706 -0.046961 0.287283
2.22946 6.04974 7.81547 0.037612 -0.174290 0.091801
2.60714 5.73935 1.13702 0.061401 -0.011736 0.318389
2.39430 4.27498 5.11583 -0.027475 0.339839 0.178914
3.51548 4.04050 6.14697 0.045164 0.257306 -0.439447
4.05426 1.58979 6.20882 0.400845 -0.300736 0.085141
0.65265 2.75129 6.74394 -0.208121 -0.050964 -0.220335
1.16802 3.28676 5.27451 -0.593423 0.682713 0.101770
7.80097 3.56393 8.62056 -0.238390 0.201429 0.069230
8.23608 2.57233 7.45784 -0.171238 -0.297933 -0.139575
7.39777 6.17750 7.49122 -0.052083 -0.057041 0.058669
7.01952 4.90720 8.37806 -0.124537 0.179950 -0.062228
6.82053 6.43783 4.72779 -0.012450 0.135900 -0.055338
7.59969 5.82725 5.95982 0.113222 -0.172983 -0.272045
8.46141 8.34751 4.13250 0.041336 -0.192245 -0.183774
7.01275 7.91448 4.31464 0.140152 0.176388 -0.004956
8.02951 1.33469 2.31063 0.087279 -0.339910 0.136806
8.71170 0.70697 3.54846 -0.538108 0.012773 -0.407166
3.72887 4.36060 8.42263 -0.001114 0.061102 0.197250
4.37777 6.05956 7.12623 -0.010165 0.059031 -0.310772
2.09902 7.16408 7.05040 0.181289 -0.003513 0.047512
1.97685 4.54616 0.92708 0.059166 0.472695 0.474602
1.92453 6.38784 2.10195 0.081447 0.069636 0.145398
3.85402 5.48278 1.61181 -0.176921 0.190596 0.141519
2.84960 3.98991 3.87558 0.377293 0.209451 -0.561904
2.08686 5.60913 5.10536 0.175434 -0.503802 -0.042765
4.70687 4.25243 5.52397 -0.212778 -0.218760 -0.063978
4.77848 1.76020 5.08889 0.082727 0.135664 -0.084495
3.13896 0.63925 5.96296 0.029404 -0.177844 -0.191768
4.82554 1.07501 7.19531 0.296771 0.255438 0.077814
1.10232 1.48657 6.78724 0.352297 0.022455 0.029846
1.34351 3.50157 7.65662 -0.023970 0.022086 0.170653
1.71522 2.21255 4.71003 0.086702 -0.716210 -0.320184
0.18998 3.77188 4.45740 0.235116 0.068218 0.012712
6.85682 2.82648 0.25775 0.040512 0.132549 -0.073480
8.80784 3.78808 0.45330 0.147627 -0.004202 0.083965
8.43152 1.41342 8.15723 -0.254507 0.060942 0.137440
7.18237 2.33427 6.63431 0.457480 0.002816 0.176713
6.42855 7.10599 7.67773 0.204329 -0.001839 -0.091120
-0.49385 6.71355 7.97884 0.155044 0.096814 0.187768
6.78762 5.42870 0.58869 0.066471 -0.126352 -0.234078
5.87941 4.41378 7.86286 -0.001957 0.122941 -0.043830
7.18837 5.63853 3.67802 -0.028536 0.106913 -0.014235
5.49193 6.32966 4.88495 -0.352333 0.122495 0.055522
7.31751 4.49289 5.84683 -0.019679 0.214205 0.045029
-0.10876 5.96789 5.69583 -0.487088 -0.038566 0.275512
-0.01091 8.38658 5.38087 0.229125 -0.084213 -0.025264
0.06178 7.42672 3.36082 -0.074435 0.092295 0.100866
6.43582 8.71315 5.25984 -0.037973 -0.157560 -0.065768
6.35704 8.06580 3.12864 -0.161939 0.052346 0.035202
7.92259 0.39044 1.33206 -0.077539 -0.158834 0.006525
6.79259 1.83461 2.60277 0.091570 -0.244973 0.155438
0.99405 0.67738 3.23480 0.360614 -0.019900 -0.361164
8.41879 1.55668 4.57418 -0.130221 -0.035686 0.096547
2.66658 6.54974 0.03537 -0.151143 -0.111743 0.117340
3.49374 2.75638 6.69394 -0.153001 -0.234447 0.244662
1.26440 5.55955 7.90618 0.087188 -0.042258 -0.001333
8.70609 2.14626 1.98743 -0.236788 -0.031485 -0.072837
-----------------------------------------------------------------------------------
total drift: 0.001133 -0.000094 0.005194
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.5693706187 eV
energy without entropy= -318.5820476377 energy(sigma->0) = -318.57359629
d Force = 0.3087200E-02[-0.205E-03, 0.638E-02] d Energy = 0.2971942E-02 0.115E-03
d Force = 0.1056707E+02[ 0.105E+02, 0.106E+02] d Ewald = 0.1056710E+02-0.241E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3437680E+00 (-0.2377454E+02)
number of electron 337.9999987 magnetization
augmentation part 48.3919894 magnetization
free energy = -0.318225602587E+03 energy without entropy= -0.318238332145E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.4918803E+00 (-0.5825012E+00)
number of electron 337.9999988 magnetization
augmentation part 48.4326538 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8622
0.8622
free energy = -0.318717482908E+03 energy without entropy= -0.318730389016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.6220738E-02 (-0.9456972E-02)
number of electron 337.9999988 magnetization
augmentation part 48.3979410 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4546
1.0192 1.8900
free energy = -0.318711262170E+03 energy without entropy= -0.318724114821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 4) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.7366005E-02 (-0.7660767E-02)
number of electron 337.9999988 magnetization
augmentation part 48.3822631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
2.2758 0.8501 0.7257
free energy = -0.318718628176E+03 energy without entropy= -0.318731392513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1566234E-03 (-0.1333048E-02)
number of electron 337.9999988 magnetization
augmentation part 48.3846222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
2.4487 0.9452 0.9452 0.8869
free energy = -0.318718784799E+03 energy without entropy= -0.318731578932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 6) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.1008704E-02 (-0.7150143E-03)
number of electron 337.9999988 magnetization
augmentation part 48.3856282 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2909
2.4438 1.0311 1.0311 0.9743 0.9743
free energy = -0.318717776095E+03 energy without entropy= -0.318730617171E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 7) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.1705763E-04 (-0.1291522E-03)
number of electron 337.9999988 magnetization
augmentation part 48.3889616 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.4584 1.0380 1.0380 1.1489 1.1489 0.8062
free energy = -0.318717793153E+03 energy without entropy= -0.318730649019E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1623693E-04 (-0.1010155E-04)
number of electron 337.9999988 magnetization
augmentation part 48.3883641 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3255
2.4912 1.7929 1.0396 1.0396 1.0136 0.9508 0.9508
free energy = -0.318717776916E+03 energy without entropy= -0.318730637455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 54( 9) ---------------------------------------
eigenvalue-minimisations : 2550
total energy-change (2. order) : 0.1886045E-05 (-0.2451979E-05)
number of electron 337.9999988 magnetization
augmentation part 48.3883641 magnetization
free energy = -0.318717775030E+03 energy without entropy= -0.318730645126E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -81.0861 52 -80.9577 53 -81.4769 54 -81.6346 55 -77.1866
56 -77.4735 57 -38.3344 58 -38.0442
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k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.574 18.050 0.000 0.006 0.012 -0.002 -0.020 -0.036
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0.005 0.006 0.008 -4.370 -0.001 -0.016 8.565 0.002
0.009 0.012 -0.006 -0.001 -4.366 0.012 0.002 8.558
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-0.015 -0.020 -0.016 8.565 0.002 0.032 -18.927 -0.005
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total augmentation occupancy for first ion, spin component: 1
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0.073 -0.049 1.448 0.097 -0.105 0.136 -0.011 0.003
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0.076 -0.054 0.003 -0.004 0.120 0.002 -0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -896.77622 -2492.68614 -5180.27410 111.87280 277.80435 -156.76376
Hartree 7483.96964 6082.12276 3578.66005 169.13752 112.50013 -143.07585
E(xc) -1776.19048 -1776.25683 -1776.46681 -0.33025 0.84206 -0.20154
Local -11781.04825 -8799.36452 -3609.88517 -295.53203 -335.18749 313.69941
n-local -1554.74741 -1552.00861 -1551.02303 -1.71083 2.62582 1.95151
augment 645.31156 649.09766 648.37974 1.88447 -7.55997 -2.17067
Kinetic 7262.30449 7255.88942 7257.04122 18.56145 -48.70093 -13.68845
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2951778 -27.3247500 -27.6866063 3.8831377 2.3239666 -0.2493585
in kB -24.4993479 -59.2676422 -60.0525119 8.4225625 5.0407056 -0.5408610
external PRESSURE = -47.9398340 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.41201 5.12894 7.36353 0.252088 -0.079219 0.166581
2.22251 6.04865 7.84014 0.164499 0.156170 0.168005
2.59796 5.77660 1.17356 0.013273 -0.318456 -0.125077
2.39099 4.26955 5.12718 0.055674 -0.266837 -0.220164
3.51159 4.04846 6.15745 -0.026418 -0.310211 -0.117100
4.08011 1.57642 6.21187 -0.107143 -0.068080 -0.013661
0.66651 2.74620 6.73425 -0.149745 -0.351168 0.038278
1.16160 3.28495 5.27223 -0.017413 -0.253889 -0.323704
7.80921 3.56380 8.60482 0.031746 0.253513 0.224555
8.24855 2.56668 7.45601 0.080186 -0.133388 -0.351550
7.38928 6.17786 7.48986 -0.027667 0.047744 -0.076361
7.02064 4.90743 8.37134 0.064223 0.103100 -0.123725
6.82244 6.44447 4.71510 -0.306813 0.127964 0.026776
7.58095 5.83204 5.95414 0.171910 0.156735 -0.136074
8.46815 8.33785 4.10544 -0.078618 0.325032 0.356539
7.01845 7.91801 4.30035 -0.012714 0.093550 0.040072
8.02136 1.30489 2.29398 -0.196019 -0.068607 0.093854
8.70672 0.70084 3.53108 -0.114886 0.099931 -0.158188
3.73303 4.36602 8.44702 -0.082393 0.196559 0.056412
4.37382 6.07248 7.12955 -0.364508 -0.227379 -0.137366
2.10620 7.16614 7.07410 0.088173 -0.067941 -0.059769
1.96895 4.57872 0.96949 0.021676 0.391821 0.441415
1.92535 6.42269 2.13045 -0.107771 0.299843 0.381761
3.83978 5.52268 1.63263 0.216099 0.122161 0.306251
2.87458 3.99273 3.87791 0.097463 0.271876 -0.090757
2.06167 5.57939 5.12365 0.090072 0.126556 -0.097619
4.68969 4.26581 5.52714 -0.012581 -0.150063 -0.057527
4.77925 1.75331 5.07691 0.138003 0.131976 0.043710
3.15461 0.62190 5.96854 0.343648 -0.011643 -0.034128
4.86029 1.07704 7.19445 0.272162 0.157930 -0.030429
1.11397 1.46986 6.78704 0.243238 0.453699 -0.004994
1.36046 3.50923 7.64079 -0.092734 -0.115577 0.078880
1.72033 2.19057 4.68354 -0.315254 0.302614 0.239602
0.17736 3.76949 4.46960 0.314476 0.036486 0.018422
6.88628 2.81721 0.25071 -0.204870 0.184308 0.028500
8.83052 3.78963 0.43234 -0.035662 0.031743 -0.036179
8.43416 1.41782 8.16219 -0.094803 -0.121827 0.199140
7.21587 2.32179 6.61886 0.164380 0.065748 0.053491
6.42038 7.10160 7.68729 0.178449 0.064516 -0.054579
-0.49847 6.71455 7.96897 0.135245 0.103562 0.198287
6.80842 5.42797 0.58028 -0.030007 -0.120784 -0.047466
5.87920 4.41834 7.86091 -0.095031 0.014896 0.005198
7.18451 5.63275 3.67123 -0.095097 0.187161 0.036282
5.48776 6.35510 4.88357 -0.224919 0.021056 -0.054339
7.29477 4.51121 5.84597 -0.113564 -0.301870 -0.030519
-0.12971 5.97094 5.69905 -0.202021 -0.057649 0.183910
0.00656 8.37437 5.36062 0.099442 -0.054845 -0.248391
0.06130 7.43680 3.33790 0.126875 -0.364015 -0.213432
6.44401 8.70798 5.25635 0.079697 -0.140441 -0.117832
6.34668 8.07687 3.12174 -0.079020 0.004375 0.098945
7.89547 0.35824 1.32280 -0.055862 -0.220879 0.020806
6.78142 1.80035 2.61632 0.210104 -0.252624 -0.004456
1.00103 0.68536 3.22823 -0.031192 -0.104018 -0.420729
8.39864 1.54908 4.56302 -0.021129 -0.200661 -0.181047
2.65117 6.56622 0.05815 -0.144387 -0.051050 0.048902
3.50597 2.74361 6.70783 -0.054840 0.049266 0.020157
1.25450 5.57070 7.93124 0.025037 -0.129293 -0.015841
8.67463 2.12123 1.93912 -0.182757 -0.039473 0.008273
-----------------------------------------------------------------------------------
total drift: -0.000153 -0.000171 0.004648
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.7177750296 eV
energy without entropy= -318.7306451264 energy(sigma->0) = -318.72206506
d Force = 0.1491529E+00[ 0.415E-01, 0.257E+00] d Energy = 0.1484044E+00 0.748E-03
d Force = 0.8728207E+02[ 0.856E+02, 0.890E+02] d Ewald = 0.8728336E+02-0.129E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.148404 1 .order -0.149153 -0.256808 -0.041497
(g-gl).g = 0.371E+00 g.g = 0.370E+00 gl.gl = 0.435E+00
g(Force) = 0.370E+00 g(Stress)= 0.000E+00 ortho =-0.190E-02
gamma = 0.85279
trial = 0.69696
opt step = 0.83472 (harmonic = 0.83128) maximal distance =0.05078940
next E = -318.721871 (d E = -0.15250)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1374876E-01 (-0.9299599E+00)
number of electron 338.0000001 magnetization
augmentation part 48.3853602 magnetization
free energy = -0.318704028152E+03 energy without entropy= -0.318716947953E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1740433E-01 (-0.2109010E-01)
number of electron 338.0000001 magnetization
augmentation part 48.3881747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
0.8988
free energy = -0.318721432486E+03 energy without entropy= -0.318734400746E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 3) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) : 0.6754711E-04 (-0.3375246E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3863525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5210
1.0440 1.9979
free energy = -0.318721364939E+03 energy without entropy= -0.318734317968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 4) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) :-0.4480478E-03 (-0.3128898E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3853215 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2911
2.3128 0.9171 0.6434
free energy = -0.318721812987E+03 energy without entropy= -0.318734748202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 5) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1881674E-04 (-0.5572150E-04)
number of electron 338.0000001 magnetization
augmentation part 48.3855391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2762
2.4388 0.9007 0.8827 0.8827
free energy = -0.318721794170E+03 energy without entropy= -0.318734739877E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 6) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.4995485E-04 (-0.2936931E-04)
number of electron 338.0000001 magnetization
augmentation part 48.3856274 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.4467 0.9910 0.9910 0.9740 0.9740
free energy = -0.318721744215E+03 energy without entropy= -0.318734701011E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 55( 7) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.2518718E-06 (-0.6577961E-05)
number of electron 338.0000001 magnetization
augmentation part 48.3856274 magnetization
free energy = -0.318721744467E+03 energy without entropy= -0.318734707060E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4161 2 -57.6033 3 -60.4492 4 -58.7370 5 -58.5130
6 -60.6941 7 -59.1182 8 -58.9831 9 -59.0366 10 -59.0588
11 -59.1787 12 -59.0075 13 -58.9294 14 -59.1329 15 -58.6768
16 -58.7810 17 -57.8289 18 -58.4372 19 -81.3199 20 -81.3128
21 -80.9805 22 -81.3586 23 -81.4376 24 -81.2237 25 -81.4361
26 -81.8923 27 -81.5960 28 -81.5994 29 -81.2362 30 -81.3757
31 -81.6718 32 -82.2270 33 -81.5618 34 -81.8528 35 -81.6842
36 -82.0134 37 -81.6370 38 -81.7893 39 -81.9015 40 -82.1175
41 -81.7482 42 -81.8781 43 -81.6907 44 -81.7263 45 -82.1978
46 -82.0868 47 -81.4775 48 -81.8299 49 -81.7150 50 -81.7062
51 -81.0987 52 -80.9447 53 -81.4607 54 -81.6230 55 -77.1798
56 -77.4370 57 -38.3441 58 -38.0466
E-fermi : -2.3193 XC(G=0): -7.9283 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3963 2.00000
2 -28.1756 2.00000
3 -28.1137 2.00000
4 -28.0888 2.00000
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13 -27.0390 2.00000
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18 -26.3305 2.00000
19 -26.2135 2.00000
20 -26.0561 2.00000
21 -26.0379 2.00000
22 -26.0001 2.00000
23 -25.9574 2.00000
24 -25.9170 2.00000
25 -25.8243 2.00000
26 -25.7939 2.00000
27 -25.7832 2.00000
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29 -25.6665 2.00000
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31 -25.5550 2.00000
32 -25.4958 2.00000
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35 -25.4056 2.00000
36 -25.0199 2.00000
37 -22.4678 2.00000
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78 -9.2218 2.00000
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80 -9.1032 2.00000
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84 -8.8209 2.00000
85 -8.7719 2.00000
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91 -8.2144 2.00000
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100 -6.5870 2.00000
101 -6.5077 2.00000
102 -6.4516 2.00000
103 -6.4209 2.00000
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110 -5.9987 2.00000
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112 -5.8905 2.00000
113 -5.8676 2.00000
114 -5.8483 2.00000
115 -5.8204 2.00000
116 -5.7552 2.00000
117 -5.7065 2.00000
118 -5.6732 2.00000
119 -5.6382 2.00000
120 -5.5993 2.00000
121 -5.5518 2.00000
122 -5.5322 2.00000
123 -5.4973 2.00000
124 -5.4854 2.00000
125 -5.4173 2.00000
126 -5.4028 2.00000
127 -5.2952 2.00000
128 -5.2683 2.00000
129 -5.2268 2.00000
130 -5.2199 2.00000
131 -5.1618 2.00000
132 -5.1130 2.00000
133 -5.0887 2.00000
134 -5.0542 2.00000
135 -5.0259 2.00000
136 -4.9775 2.00000
137 -4.9388 2.00000
138 -4.9319 2.00000
139 -4.9050 2.00000
140 -4.8440 2.00000
141 -4.8320 2.00000
142 -4.7799 2.00000
143 -4.7672 2.00000
144 -4.7098 2.00000
145 -4.6647 2.00000
146 -4.6389 2.00000
147 -4.6136 2.00000
148 -4.5498 2.00000
149 -4.4985 2.00000
150 -4.4606 2.00000
151 -4.3581 2.00000
152 -4.3214 2.00000
153 -4.2836 2.00000
154 -4.2772 2.00000
155 -4.2367 2.00000
156 -4.1671 2.00000
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158 -4.1066 2.00000
159 -4.0467 2.00000
160 -3.9914 2.00000
161 -3.8957 2.00000
162 -3.7376 2.00000
163 -3.5665 2.00000
164 -3.4624 2.00000
165 -3.1934 2.00000
166 -3.1385 2.00000
167 -2.8452 2.00127
168 -2.8208 2.00224
169 -2.4885 2.00181
170 3.4952 0.00000
171 3.7943 0.00000
172 4.0593 0.00000
173 4.2192 0.00000
174 4.3658 0.00000
175 4.5946 0.00000
176 4.6991 0.00000
177 4.8743 0.00000
178 4.9563 0.00000
179 5.2177 0.00000
180 5.5120 0.00000
181 5.5395 0.00000
182 5.5870 0.00000
183 5.8438 0.00000
184 6.0433 0.00000
185 6.2305 0.00000
186 6.5091 0.00000
187 6.6528 0.00000
188 6.7290 0.00000
189 6.8228 0.00000
190 7.0395 0.00000
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192 7.2880 0.00000
193 7.3767 0.00000
194 7.4008 0.00000
195 7.5493 0.00000
196 7.6648 0.00000
197 7.7657 0.00000
198 7.8175 0.00000
199 7.9642 0.00000
200 8.0338 0.00000
201 8.0645 0.00000
202 8.2134 0.00000
203 8.2226 0.00000
204 8.3817 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3842 2.00000
2 -28.1808 2.00000
3 -28.1141 2.00000
4 -28.1029 2.00000
5 -27.9864 2.00000
6 -27.8080 2.00000
7 -27.7371 2.00000
8 -27.5979 2.00000
9 -27.4717 2.00000
10 -27.3951 2.00000
11 -27.2518 2.00000
12 -27.1621 2.00000
13 -27.0302 2.00000
14 -26.9568 2.00000
15 -26.8718 2.00000
16 -26.5648 2.00000
17 -26.4455 2.00000
18 -26.3402 2.00000
19 -26.2105 2.00000
20 -26.0559 2.00000
21 -26.0507 2.00000
22 -25.9843 2.00000
23 -25.9656 2.00000
24 -25.9226 2.00000
25 -25.8211 2.00000
26 -25.7865 2.00000
27 -25.7835 2.00000
28 -25.7157 2.00000
29 -25.6825 2.00000
30 -25.6361 2.00000
31 -25.5541 2.00000
32 -25.4964 2.00000
33 -25.4715 2.00000
34 -25.4122 2.00000
35 -25.4044 2.00000
36 -25.0207 2.00000
37 -22.4682 2.00000
38 -22.3313 2.00000
39 -15.8609 2.00000
40 -15.8115 2.00000
41 -15.5360 2.00000
42 -15.1560 2.00000
43 -14.7794 2.00000
44 -14.5323 2.00000
45 -14.2036 2.00000
46 -13.8429 2.00000
47 -13.4847 2.00000
48 -13.0798 2.00000
49 -12.6935 2.00000
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51 -12.1613 2.00000
52 -11.8250 2.00000
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55 -11.1584 2.00000
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60 -10.3891 2.00000
61 -10.3714 2.00000
62 -10.3451 2.00000
63 -10.1626 2.00000
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70 -9.7143 2.00000
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80 -9.1412 2.00000
81 -9.1073 2.00000
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85 -8.7953 2.00000
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91 -8.2051 2.00000
92 -8.1360 2.00000
93 -7.8591 2.00000
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95 -7.1262 2.00000
96 -6.9737 2.00000
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100 -6.5801 2.00000
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115 -5.8120 2.00000
116 -5.7355 2.00000
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128 -5.2675 2.00000
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131 -5.1914 2.00000
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134 -5.0812 2.00000
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136 -4.9900 2.00000
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138 -4.8895 2.00000
139 -4.8598 2.00000
140 -4.8352 2.00000
141 -4.8046 2.00000
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148 -4.5437 2.00000
149 -4.5269 2.00000
150 -4.4681 2.00000
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159 -4.0020 2.00000
160 -3.9737 2.00000
161 -3.8916 2.00000
162 -3.7496 2.00000
163 -3.5472 2.00000
164 -3.4609 2.00000
165 -3.2378 2.00000
166 -3.1289 2.00000
167 -2.8540 2.00103
168 -2.8110 2.00279
169 -2.4983 2.02100
170 3.5246 0.00000
171 3.7590 0.00000
172 4.0276 0.00000
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174 4.4444 0.00000
175 4.5314 0.00000
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178 5.0933 0.00000
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180 5.4686 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3896 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -913.76552 -2493.50486 -5179.31985 110.99122 282.19818 -161.63302
Hartree 7467.40651 6083.19912 3577.59664 168.81120 116.51159 -146.80177
E(xc) -1776.15476 -1776.23497 -1776.42855 -0.33144 0.84379 -0.20417
Local -11747.45420 -8800.01073 -3609.58858 -294.39993 -343.74576 322.13512
n-local -1554.67985 -1551.95241 -1550.93233 -1.70474 2.66545 1.94021
augment 645.29432 649.10159 648.34707 1.88055 -7.55139 -2.14537
Kinetic 7262.14247 7256.10684 7256.45513 18.64556 -48.66093 -13.46263
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3295403 -27.4139173 -27.9889652 3.8924286 2.2609333 -0.1716327
in kB -24.5738804 -59.4610470 -60.7083312 8.4427146 4.9039858 -0.3722730
external PRESSURE = -48.2477528 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.155E+03 0.435E+03 -.232E+03 0.174E+03 -.489E+03 0.234E+03 -.189E+02 0.542E+02 -.228E+01 -.407E-02 -.391E-02 0.244E-02
-.125E+03 0.182E+02 -.339E+03 0.152E+03 0.699E+01 0.375E+03 -.266E+02 -.253E+02 -.364E+02 -.183E-02 0.700E-02 0.100E-02
-.234E+03 0.276E+03 0.363E+03 0.255E+03 -.320E+03 -.388E+03 -.215E+02 0.445E+02 0.249E+02 -.269E-02 -.333E-02 -.461E-02
0.159E+03 -.822E+02 0.416E+03 -.200E+03 0.101E+03 -.449E+03 0.407E+02 -.192E+02 0.329E+02 -.888E-02 0.707E-02 -.169E-04
0.353E+03 0.263E+03 -.349E+03 -.390E+03 -.293E+03 0.376E+03 0.367E+02 0.302E+02 -.279E+02 0.603E-02 0.348E-02 -.836E-03
-.199E+03 -.906E+01 -.394E+03 0.241E+03 0.188E+02 0.430E+03 -.414E+02 -.974E+01 -.356E+02 -.218E-02 0.492E-02 -.247E-02
-.499E+02 0.449E+03 -.301E+03 0.560E+02 -.498E+03 0.328E+03 -.615E+01 0.484E+02 -.276E+02 -.494E-02 0.202E-02 0.291E-02
0.261E+03 0.211E+03 0.101E+03 -.304E+03 -.223E+03 -.136E+03 0.434E+02 0.121E+02 0.352E+02 0.637E-02 0.194E-02 0.177E-02
0.231E+03 -.450E+03 -.264E+03 -.272E+03 0.490E+03 0.274E+03 0.408E+02 -.397E+02 -.926E+01 0.237E-02 -.449E-02 0.329E-02
-.215E+03 -.322E+03 -.333E+03 0.260E+03 0.347E+03 0.353E+03 -.450E+02 -.248E+02 -.196E+02 -.412E-02 -.290E-02 0.512E-03
0.102E+03 -.217E+03 -.486E+03 -.111E+03 0.237E+03 0.536E+03 0.957E+01 -.209E+02 -.504E+02 0.407E-02 0.264E-03 -.487E-03
0.202E+03 0.134E+03 -.147E+03 -.252E+03 -.155E+03 0.127E+03 0.492E+02 0.210E+02 0.197E+02 0.511E-02 0.370E-02 0.216E-02
0.487E+02 0.203E+03 0.490E+03 -.359E+02 -.236E+03 -.532E+03 -.129E+02 0.328E+02 0.422E+02 0.140E-02 -.139E-02 -.429E-02
0.398E+03 -.124E+03 0.211E+03 -.455E+03 0.120E+03 -.204E+03 0.568E+02 0.461E+01 -.664E+01 0.444E-02 0.123E-02 -.923E-03
0.112E+03 0.226E+03 0.166E+03 -.125E+03 -.280E+03 -.174E+03 0.129E+02 0.539E+02 0.750E+01 -.296E-02 0.869E-02 0.103E-02
-.245E+03 -.119E+03 0.713E+02 0.299E+03 0.125E+03 -.828E+02 -.542E+02 -.675E+01 0.116E+02 -.101E-01 0.108E-03 0.576E-03
-.226E+03 -.250E+02 -.238E+03 0.250E+03 0.266E+02 0.285E+03 -.237E+02 -.163E+01 -.476E+02 -.229E-02 -.757E-02 -.405E-02
-.230E+03 0.146E+03 0.374E+03 0.259E+03 -.185E+03 -.408E+03 -.292E+02 0.386E+02 0.333E+02 -.449E-02 -.379E-02 -.631E-02
0.274E+03 -.173E+03 -.139E+03 -.298E+03 0.205E+03 0.176E+03 0.243E+02 -.325E+02 -.379E+02 0.534E-02 -.636E-02 -.105E-02
0.394E+03 -.644E+02 0.460E+03 -.423E+03 0.712E+02 -.507E+03 0.285E+02 -.680E+01 0.475E+02 0.231E-02 -.441E-02 -.427E-02
0.457E+02 0.235E+03 0.254E+03 -.518E+02 -.272E+03 -.294E+03 0.606E+01 0.366E+02 0.400E+02 -.433E-02 -.743E-02 -.430E-02
0.430E+03 -.122E+03 0.776E+02 -.478E+03 0.141E+03 -.663E+02 0.482E+02 -.200E+02 -.114E+02 0.192E-02 -.151E-02 -.244E-02
-.489E+03 0.654E+02 0.379E+03 0.542E+03 -.657E+02 -.390E+03 -.534E+02 0.189E+00 0.112E+02 -.555E-02 -.365E-02 -.260E-02
0.157E+03 -.934E+02 0.201E+02 -.171E+03 0.125E+03 0.185E+02 0.140E+02 -.323E+02 -.389E+02 -.670E-02 -.201E-02 -.233E-02
-.696E+02 -.447E+03 -.142E+03 0.830E+02 0.491E+03 0.140E+03 -.136E+02 -.434E+02 0.213E+01 -.286E-02 -.587E-03 0.530E-02
-.106E+02 0.165E+03 -.235E+03 -.709E+01 -.168E+03 0.272E+03 0.176E+02 0.258E+01 -.370E+02 0.301E-02 0.105E-02 0.413E-02
0.429E+02 -.228E+01 -.268E+02 -.486E+02 -.581E+00 0.273E+02 0.572E+01 0.272E+01 -.558E+00 -.628E-03 0.212E-03 0.524E-03
-.479E+02 -.374E+02 0.225E+02 0.513E+02 0.418E+02 -.245E+02 -.354E+01 -.445E+01 0.200E+01 -.880E-03 0.169E-03 -.487E-03
-----------------------------------------------------------------------------------------------
0.273E+02 -.590E+02 0.261E+02 0.711E-13 0.114E-11 0.561E-12 -.273E+02 0.589E+02 -.261E+02 -.205E-01 0.296E-01 0.236E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.41005 5.13006 7.36837 0.333834 -0.087465 0.142647
2.22113 6.04843 7.84502 0.188597 0.223167 0.183034
2.59615 5.78397 1.18078 0.003935 -0.382655 -0.217953
2.39034 4.26847 5.12942 0.074990 -0.391751 -0.295270
3.51082 4.05003 6.15952 -0.039796 -0.415912 -0.057036
4.08521 1.57378 6.21247 -0.206326 -0.023408 -0.035054
0.66925 2.74519 6.73234 -0.139263 -0.408916 0.090685
1.16034 3.28460 5.27178 0.088289 -0.420921 -0.398869
7.81084 3.56378 8.60171 0.083956 0.262980 0.254130
8.25102 2.56556 7.45565 0.130638 -0.101423 -0.393841
7.38761 6.17793 7.48960 -0.022666 0.069335 -0.102907
7.02086 4.90748 8.37001 0.100899 0.087138 -0.136874
6.82282 6.44578 4.71259 -0.366183 0.126777 0.043277
7.57725 5.83299 5.95302 0.184557 0.225121 -0.109411
8.46948 8.33594 4.10009 -0.107401 0.434199 0.467875
7.01958 7.91871 4.29752 -0.043355 0.077234 0.049441
8.01975 1.29900 2.29069 -0.250991 -0.011667 0.083681
8.70573 0.69963 3.52765 -0.031811 0.116323 -0.108323
3.73385 4.36709 8.45184 -0.098001 0.222941 0.029837
4.37304 6.07504 7.13021 -0.430724 -0.280628 -0.103057
2.10762 7.16655 7.07879 0.070161 -0.081786 -0.079416
1.96739 4.58516 0.97787 0.012910 0.378889 0.436658
1.92551 6.42958 2.13608 -0.147617 0.350303 0.433039
3.83697 5.53056 1.63675 0.297508 0.110314 0.340457
2.87952 3.99329 3.87837 0.041927 0.284029 -0.003737
2.05669 5.57351 5.12727 0.068218 0.259056 -0.108673
4.68629 4.26846 5.52777 0.027728 -0.135047 -0.055782
4.77940 1.75194 5.07455 0.148952 0.131059 0.068769
3.15771 0.61847 5.96964 0.404609 0.018751 -0.004171
4.86716 1.07744 7.19428 0.270004 0.138392 -0.049405
1.11627 1.46655 6.78700 0.222142 0.535292 -0.012364
1.36382 3.51074 7.63766 -0.106975 -0.142210 0.061246
1.72134 2.18622 4.67830 -0.383849 0.484848 0.342955
0.17486 3.76902 4.47201 0.327707 0.031491 0.018658
6.89210 2.81538 0.24932 -0.253126 0.195249 0.049472
8.83500 3.78994 0.42820 -0.072279 0.039071 -0.060083
8.43468 1.41869 8.16318 -0.063652 -0.158686 0.211553
7.22250 2.31933 6.61581 0.107608 0.076695 0.028211
6.41877 7.10073 7.68917 0.174200 0.076304 -0.046766
-0.49938 6.71474 7.96702 0.130477 0.104330 0.200167
6.81253 5.42782 0.57862 -0.047221 -0.119764 -0.010292
5.87915 4.41924 7.86053 -0.112260 -0.004945 0.015626
7.18375 5.63161 3.66988 -0.107861 0.202444 0.045476
5.48694 6.36013 4.88329 -0.199289 0.002499 -0.076521
7.29028 4.51483 5.84580 -0.133976 -0.405357 -0.046056
-0.13385 5.97154 5.69969 -0.146063 -0.061160 0.166379
0.01001 8.37196 5.35662 0.074582 -0.050206 -0.291355
0.06121 7.43879 3.33336 0.170582 -0.459676 -0.282993
6.44563 8.70696 5.25566 0.104006 -0.138412 -0.128711
6.34464 8.07905 3.12037 -0.061732 -0.006189 0.112093
7.89010 0.35188 1.32097 -0.053033 -0.233862 0.022520
6.77922 1.79358 2.61900 0.233558 -0.254214 -0.037820
1.00241 0.68694 3.22693 -0.109260 -0.123071 -0.434965
8.39466 1.54758 4.56082 0.000563 -0.233391 -0.235256
2.64812 6.56948 0.06266 -0.144668 -0.039604 0.037953
3.50839 2.74108 6.71057 -0.035713 0.099198 -0.020310
1.25254 5.57291 7.93619 0.012904 -0.146572 -0.018644
8.66841 2.11629 1.92957 -0.174950 -0.044531 0.026072
-----------------------------------------------------------------------------------
total drift: -0.006585 0.006500 0.006722
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.7217444672 eV
energy without entropy= -318.7347070599 energy(sigma->0) = -318.72606533
d Force = 0.4138817E-02[ 0.748E-04, 0.820E-02] d Energy = 0.3969438E-02 0.169E-03
d Force = 0.1685360E+02[ 0.168E+02, 0.169E+02] d Ewald = 0.1685361E+02-0.172E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4516817E+00 (-0.2676610E+02)
number of electron 337.9999995 magnetization
augmentation part 48.3961165 magnetization
free energy = -0.318270062523E+03 energy without entropy= -0.318282297275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5851568E+00 (-0.6742751E+00)
number of electron 337.9999995 magnetization
augmentation part 48.4478407 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8442
0.8442
free energy = -0.318855219291E+03 energy without entropy= -0.318867560775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.9901935E-02 (-0.1063209E-01)
number of electron 337.9999995 magnetization
augmentation part 48.4119434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4663
1.0027 1.9300
free energy = -0.318845317356E+03 energy without entropy= -0.318857585773E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 4) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.7356069E-02 (-0.1011761E-01)
number of electron 337.9999995 magnetization
augmentation part 48.3917426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
2.2622 0.8637 0.6651
free energy = -0.318852673425E+03 energy without entropy= -0.318864828868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 5) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.7877560E-04 (-0.1951456E-02)
number of electron 337.9999995 magnetization
augmentation part 48.3954161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2980
2.4336 0.8888 0.9347 0.9347
free energy = -0.318852752200E+03 energy without entropy= -0.318864900396E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1659522E-02 (-0.9789083E-03)
number of electron 337.9999995 magnetization
augmentation part 48.3956650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2812
2.4361 1.0402 1.0402 0.9448 0.9448
free energy = -0.318851092678E+03 energy without entropy= -0.318863251228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4300146E-04 (-0.2085091E-03)
number of electron 337.9999995 magnetization
augmentation part 48.4008807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2487
2.4432 0.9883 0.9883 1.1314 1.1314 0.8094
free energy = -0.318851049677E+03 energy without entropy= -0.318863205686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 8) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.3893403E-04 (-0.1580950E-04)
number of electron 337.9999995 magnetization
augmentation part 48.3996596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
2.4492 1.7931 1.0425 1.0425 1.0051 0.9057 0.9057
free energy = -0.318851010743E+03 energy without entropy= -0.318863155484E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 9) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.1079462E-04 (-0.5745186E-05)
number of electron 337.9999995 magnetization
augmentation part 48.4003653 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3210
2.5679 2.0408 1.0179 1.0179 1.2212 0.8580 0.8580 0.9861
free energy = -0.318850999948E+03 energy without entropy= -0.318863133188E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 56( 10) ---------------------------------------
eigenvalue-minimisations : 2478
total energy-change (2. order) : 0.4473390E-05 (-0.1153900E-05)
number of electron 337.9999995 magnetization
augmentation part 48.4003653 magnetization
free energy = -0.318850995475E+03 energy without entropy= -0.318863119284E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3948 2 -57.5478 3 -60.4324 4 -58.6684 5 -58.4525
6 -60.7203 7 -59.0899 8 -58.9832 9 -59.0277 10 -59.0380
11 -59.1599 12 -59.0085 13 -58.9188 14 -59.1176 15 -58.6749
16 -58.8026 17 -57.8526 18 -58.4720 19 -81.3966 20 -81.3585
21 -80.9483 22 -81.5876 23 -81.1710 24 -81.1774 25 -81.4164
26 -81.7864 27 -81.5761 28 -81.5845 29 -81.3891 30 -81.3896
31 -81.8380 32 -82.1134 33 -81.6814 34 -81.9450 35 -81.6856
36 -82.0593 37 -81.5755 38 -81.9127 39 -81.9491 40 -82.0288
41 -81.7597 42 -81.8629 43 -81.6674 44 -81.7374 45 -82.0672
46 -82.2036 47 -81.6224 48 -81.6004 49 -81.7982 50 -81.6902
51 -81.0534 52 -81.0432 53 -81.4144 54 -81.7328 55 -77.1969
56 -77.3700 57 -38.1934 58 -38.0373
E-fermi : -2.2575 XC(G=0): -7.9298 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4104 2.00000
2 -28.2063 2.00000
3 -28.1249 2.00000
4 -28.0895 2.00000
5 -28.0212 2.00000
6 -27.8270 2.00000
7 -27.7499 2.00000
8 -27.5938 2.00000
9 -27.5093 2.00000
10 -27.3544 2.00000
11 -27.3322 2.00000
12 -27.2181 2.00000
13 -27.0651 2.00000
14 -26.9886 2.00000
15 -26.8567 2.00000
16 -26.5691 2.00000
17 -26.4723 2.00000
18 -26.3389 2.00000
19 -26.2855 2.00000
20 -26.0860 2.00000
21 -26.0507 2.00000
22 -26.0115 2.00000
23 -25.9838 2.00000
24 -25.9702 2.00000
25 -25.8355 2.00000
26 -25.8119 2.00000
27 -25.7605 2.00000
28 -25.7251 2.00000
29 -25.6952 2.00000
30 -25.6721 2.00000
31 -25.5576 2.00000
32 -25.5450 2.00000
33 -25.5290 2.00000
34 -25.4896 2.00000
35 -25.3314 2.00000
36 -25.0782 2.00000
37 -22.3874 2.00000
38 -22.3403 2.00000
39 -15.8820 2.00000
40 -15.6825 2.00000
41 -15.5163 2.00000
42 -15.1540 2.00000
43 -14.7979 2.00000
44 -14.5014 2.00000
45 -14.1430 2.00000
46 -13.8683 2.00000
47 -13.5009 2.00000
48 -13.0668 2.00000
49 -12.6805 2.00000
50 -12.5628 2.00000
51 -12.1656 2.00000
52 -11.8533 2.00000
53 -11.5314 2.00000
54 -11.3454 2.00000
55 -11.1407 2.00000
56 -11.0621 2.00000
57 -10.8212 2.00000
58 -10.7267 2.00000
59 -10.5187 2.00000
60 -10.4686 2.00000
61 -10.3260 2.00000
62 -10.2342 2.00000
63 -10.1505 2.00000
64 -10.1338 2.00000
65 -10.0436 2.00000
66 -9.9900 2.00000
67 -9.9344 2.00000
68 -9.8080 2.00000
69 -9.7801 2.00000
70 -9.7428 2.00000
71 -9.6946 2.00000
72 -9.6099 2.00000
73 -9.5649 2.00000
74 -9.5065 2.00000
75 -9.3616 2.00000
76 -9.3418 2.00000
77 -9.3026 2.00000
78 -9.2444 2.00000
79 -9.1697 2.00000
80 -9.1110 2.00000
81 -9.0824 2.00000
82 -9.0404 2.00000
83 -8.9642 2.00000
84 -8.8399 2.00000
85 -8.8078 2.00000
86 -8.7317 2.00000
87 -8.7241 2.00000
88 -8.5332 2.00000
89 -8.5023 2.00000
90 -8.2408 2.00000
91 -8.2326 2.00000
92 -8.1393 2.00000
93 -7.8771 2.00000
94 -7.2458 2.00000
95 -7.1222 2.00000
96 -6.9885 2.00000
97 -6.8228 2.00000
98 -6.7633 2.00000
99 -6.6376 2.00000
100 -6.5647 2.00000
101 -6.5215 2.00000
102 -6.4711 2.00000
103 -6.4403 2.00000
104 -6.3586 2.00000
105 -6.3161 2.00000
106 -6.2958 2.00000
107 -6.2111 2.00000
108 -6.1322 2.00000
109 -6.0627 2.00000
110 -6.0020 2.00000
111 -5.9502 2.00000
112 -5.9208 2.00000
113 -5.8945 2.00000
114 -5.8627 2.00000
115 -5.7965 2.00000
116 -5.7286 2.00000
117 -5.7104 2.00000
118 -5.6671 2.00000
119 -5.6454 2.00000
120 -5.5929 2.00000
121 -5.5407 2.00000
122 -5.5143 2.00000
123 -5.5065 2.00000
124 -5.4842 2.00000
125 -5.4483 2.00000
126 -5.4095 2.00000
127 -5.3037 2.00000
128 -5.2736 2.00000
129 -5.2448 2.00000
130 -5.1919 2.00000
131 -5.1613 2.00000
132 -5.1357 2.00000
133 -5.0947 2.00000
134 -5.0644 2.00000
135 -5.0400 2.00000
136 -4.9787 2.00000
137 -4.9572 2.00000
138 -4.9303 2.00000
139 -4.8950 2.00000
140 -4.8501 2.00000
141 -4.8149 2.00000
142 -4.7939 2.00000
143 -4.7530 2.00000
144 -4.7341 2.00000
145 -4.6861 2.00000
146 -4.6582 2.00000
147 -4.6377 2.00000
148 -4.5635 2.00000
149 -4.5319 2.00000
150 -4.4595 2.00000
151 -4.3767 2.00000
152 -4.3402 2.00000
153 -4.3148 2.00000
154 -4.2912 2.00000
155 -4.2578 2.00000
156 -4.2019 2.00000
157 -4.1935 2.00000
158 -4.1023 2.00000
159 -4.0545 2.00000
160 -3.9629 2.00000
161 -3.8656 2.00000
162 -3.7156 2.00000
163 -3.5681 2.00000
164 -3.4629 2.00000
165 -3.1788 2.00000
166 -3.1224 2.00000
167 -2.8884 2.00008
168 -2.7837 2.00127
169 -2.4270 2.00232
170 3.5393 0.00000
171 3.8455 0.00000
172 4.0511 0.00000
173 4.2816 0.00000
174 4.4544 0.00000
175 4.6269 0.00000
176 4.7959 0.00000
177 4.8447 0.00000
178 4.9731 0.00000
179 5.2416 0.00000
180 5.4818 0.00000
181 5.6039 0.00000
182 5.6613 0.00000
183 5.8489 0.00000
184 6.0411 0.00000
185 6.2961 0.00000
186 6.5684 0.00000
187 6.6534 0.00000
188 6.7754 0.00000
189 6.8711 0.00000
190 7.0593 0.00000
191 7.0765 0.00000
192 7.3122 0.00000
193 7.3791 0.00000
194 7.4445 0.00000
195 7.5461 0.00000
196 7.6645 0.00000
197 7.7706 0.00000
198 7.8356 0.00000
199 7.9775 0.00000
200 8.0495 0.00000
201 8.0658 0.00000
202 8.2299 0.00000
203 8.2772 0.00000
204 8.3824 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3971 2.00000
2 -28.2131 2.00000
3 -28.1337 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.206 13.572 0.000 0.005 0.009 -0.002 -0.016 -0.029
13.572 18.048 0.001 0.007 0.012 -0.002 -0.021 -0.038
0.000 0.001 -4.370 0.009 -0.006 8.565 -0.017 0.012
0.005 0.007 0.009 -4.369 -0.001 -0.017 8.564 0.002
0.009 0.012 -0.006 -0.001 -4.365 0.012 0.002 8.556
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total augmentation occupancy for first ion, spin component: 1
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0.099 -0.066 1.448 0.076 -0.099 0.137 -0.015 0.004
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -980.70831 -2511.41710 -5162.09764 108.49394 284.48419 -186.08817
Hartree 7391.82906 6073.06453 3593.27739 160.68995 131.81531 -170.38946
E(xc) -1776.26426 -1776.44384 -1776.57690 -0.32041 0.79778 -0.20182
Local -11602.51864 -8773.34059 -3642.62714 -282.57516 -364.89253 370.64060
n-local -1555.16072 -1552.31320 -1551.12272 -1.76364 2.78599 1.65369
augment 645.18894 649.33873 648.40549 1.80017 -7.26652 -1.99325
Kinetic 7261.40628 7259.11796 7256.34393 17.38038 -45.84783 -12.94086
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3461487 -26.1120097 -28.5160935 3.7052250 1.8764000 0.6807296
in kB -22.4408947 -56.6371969 -61.8516776 8.0366682 4.0699295 1.4765089
external PRESSURE = -46.9765897 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.726E+02 -.402E+02 -.600E+01 -.824E+02 0.396E+02 0.492E+00 0.959E+01 0.386E+00 0.519E+01 0.137E-02 -.517E-02 -.150E-02
0.626E+02 -.512E+02 -.672E+02 -.669E+02 0.412E+02 0.659E+02 0.416E+01 0.994E+01 0.132E+01 0.334E-03 -.300E-02 -.394E-02
-.326E+02 -.100E+03 -.671E+02 0.328E+02 0.102E+03 0.656E+02 -.179E+00 -.901E+00 0.185E+01 -.333E-03 -.149E-02 0.812E-03
-.274E+02 0.607E+01 0.598E+02 0.271E+02 -.125E+02 -.527E+02 0.328E+00 0.644E+01 -.729E+01 0.456E-03 -.696E-02 0.222E-02
0.285E+02 -.825E+01 0.153E+01 -.356E+02 0.132E+02 0.259E+00 0.694E+01 -.537E+01 -.162E+01 0.434E-03 -.546E-02 0.132E-02
-.124E+02 0.929E+02 -.312E+02 0.120E+02 -.913E+02 0.312E+02 0.423E+00 -.116E+01 -.317E-01 0.294E-02 -.466E-03 0.136E-02
0.503E+02 0.970E+01 -.103E+02 -.586E+02 -.598E+01 0.378E+01 0.816E+01 -.347E+01 0.663E+01 -.111E-02 -.367E-02 -.551E-03
-.121E+02 -.227E+02 0.547E+01 0.156E+02 0.268E+02 0.322E+01 -.315E+01 -.420E+01 -.849E+01 -.101E-02 -.471E-02 0.156E-02
-.362E+01 -.614E+01 -.439E+02 0.285E+01 0.919E+01 0.341E+02 0.912E+00 -.315E+01 0.960E+01 -.320E-03 -.351E-02 -.180E-02
-.303E+02 0.405E+01 -.568E+02 0.359E+02 0.429E+01 0.578E+02 -.528E+01 -.818E+01 -.778E+00 -.120E-02 -.197E-02 -.125E-02
0.527E+01 -.562E+02 -.684E+02 -.611E+01 0.476E+02 0.643E+02 0.109E+01 0.878E+01 0.397E+01 -.176E-02 -.108E-02 -.135E-02
-.629E+02 -.448E+02 -.103E+03 0.719E+02 0.450E+02 0.988E+02 -.892E+01 -.232E+00 0.447E+01 0.130E-04 -.447E-02 -.222E-02
0.274E+02 -.530E+02 0.646E+02 -.216E+02 0.588E+02 -.601E+02 -.598E+01 -.579E+01 -.441E+01 -.559E-03 0.336E-03 0.302E-02
0.716E+02 -.115E+03 -.982E+01 -.790E+02 0.123E+03 0.121E+02 0.707E+01 -.807E+01 -.208E+01 -.196E-02 -.137E-02 0.133E-02
0.118E+02 -.222E+02 0.105E+03 -.186E+02 0.276E+02 -.108E+03 0.702E+01 -.571E+01 0.270E+01 -.207E-02 0.384E-02 0.311E-02
0.456E+02 -.233E+01 0.813E+02 -.381E+02 -.323E+01 -.804E+02 -.754E+01 0.538E+01 -.962E+00 -.436E-03 0.355E-02 0.259E-02
-.570E+02 -.640E+02 0.954E+02 0.658E+02 0.690E+02 -.938E+02 -.881E+01 -.504E+01 -.199E+01 -.134E-02 0.328E-02 -.608E-03
0.366E+01 0.203E+02 0.167E+03 -.104E+02 -.256E+02 -.174E+03 0.716E+01 0.507E+01 0.604E+01 -.117E-02 0.514E-02 0.233E-02
-.858E+02 0.273E+03 -.431E+03 0.100E+03 -.305E+03 0.474E+03 -.143E+02 0.322E+02 -.433E+02 0.338E-02 -.111E-01 -.713E-02
-.731E+02 -.422E+03 -.332E+02 0.110E+03 0.461E+03 0.228E+02 -.374E+02 -.388E+02 0.104E+02 0.573E-02 -.898E-03 -.117E-02
-.304E+02 -.427E+03 0.129E+02 0.259E+02 0.473E+03 -.439E+02 0.453E+01 -.459E+02 0.309E+02 -.182E-03 0.619E-02 -.542E-02
0.845E+02 0.317E+03 -.177E+03 -.110E+03 -.367E+03 0.172E+03 0.256E+02 0.502E+02 0.577E+01 -.375E-02 -.207E-01 -.819E-02
0.274E+02 -.308E+03 -.149E+03 -.548E+02 0.336E+03 0.189E+03 0.275E+02 -.279E+02 -.401E+02 -.415E-03 -.898E-02 -.463E-02
-.363E+03 -.502E+02 -.212E+03 0.416E+03 0.405E+02 0.231E+03 -.521E+02 0.977E+01 -.191E+02 0.701E-02 -.129E-01 -.453E-02
-.215E+03 0.826E+02 0.531E+03 0.236E+03 -.912E+02 -.580E+03 -.212E+02 0.871E+01 0.494E+02 -.109E-02 -.133E-01 0.446E-02
-.585E+02 -.385E+03 0.209E+03 0.439E+02 0.439E+03 -.212E+03 0.147E+02 -.546E+02 0.231E+01 0.573E-03 -.476E-02 0.509E-02
-.192E+03 0.178E+02 0.330E+03 0.241E+03 -.821E+01 -.357E+03 -.489E+02 -.971E+01 0.273E+02 0.441E-02 -.101E-01 0.286E-02
-.111E+03 0.102E+03 0.466E+03 0.140E+03 -.952E+02 -.515E+03 -.291E+02 -.686E+01 0.491E+02 0.169E-02 -.728E-04 0.536E-02
0.726E+02 0.405E+03 0.581E+02 -.111E+03 -.446E+03 -.682E+02 0.391E+02 0.413E+02 0.101E+02 0.269E-03 0.749E-02 0.286E-02
-.863E+02 0.270E+03 -.447E+03 0.119E+03 -.290E+03 0.488E+03 -.330E+02 0.200E+02 -.411E+02 -.264E-02 0.284E-02 -.334E-02
-.158E+03 0.439E+03 -.232E+03 0.178E+03 -.495E+03 0.234E+03 -.203E+02 0.554E+02 -.274E+01 -.171E-02 0.531E-03 -.124E-02
-.126E+03 0.153E+02 -.339E+03 0.151E+03 0.984E+01 0.374E+03 -.260E+02 -.254E+02 -.351E+02 -.219E-02 -.891E-02 -.107E-02
-.237E+03 0.277E+03 0.363E+03 0.259E+03 -.322E+03 -.389E+03 -.222E+02 0.454E+02 0.256E+02 0.167E-03 -.220E-02 0.505E-02
0.164E+03 -.835E+02 0.413E+03 -.206E+03 0.104E+03 -.446E+03 0.419E+02 -.207E+02 0.327E+02 -.385E-02 -.942E-02 0.124E-02
0.351E+03 0.258E+03 -.350E+03 -.388E+03 -.288E+03 0.377E+03 0.362E+02 0.307E+02 -.276E+02 -.320E-02 -.415E-02 -.135E-02
-.203E+03 -.564E+01 -.394E+03 0.246E+03 0.152E+02 0.429E+03 -.423E+02 -.943E+01 -.353E+02 -.446E-02 -.938E-02 -.311E-03
-.530E+02 0.444E+03 -.299E+03 0.583E+02 -.491E+03 0.327E+03 -.513E+01 0.471E+02 -.284E+02 -.204E-02 0.354E-02 -.629E-02
0.263E+03 0.206E+03 0.103E+03 -.307E+03 -.218E+03 -.139E+03 0.444E+02 0.124E+02 0.364E+02 -.567E-02 -.368E-02 -.878E-03
0.234E+03 -.448E+03 -.264E+03 -.275E+03 0.488E+03 0.274E+03 0.410E+02 -.402E+02 -.989E+01 -.258E-03 0.381E-02 -.460E-02
-.215E+03 -.320E+03 -.328E+03 0.259E+03 0.345E+03 0.347E+03 -.442E+02 -.244E+02 -.193E+02 -.548E-02 -.542E-03 -.636E-02
0.102E+03 -.210E+03 -.488E+03 -.111E+03 0.231E+03 0.539E+03 0.901E+01 -.207E+02 -.508E+02 -.190E-02 -.752E-02 -.327E-02
0.203E+03 0.137E+03 -.149E+03 -.252E+03 -.158E+03 0.130E+03 0.490E+02 0.208E+02 0.192E+02 0.229E-02 -.830E-02 -.160E-02
0.486E+02 0.209E+03 0.486E+03 -.356E+02 -.241E+03 -.528E+03 -.132E+02 0.329E+02 0.418E+02 -.697E-03 -.593E-02 0.484E-02
0.399E+03 -.121E+03 0.205E+03 -.456E+03 0.117E+03 -.198E+03 0.569E+02 0.402E+01 -.695E+01 0.525E-02 -.213E-02 0.597E-02
0.113E+03 0.227E+03 0.168E+03 -.126E+03 -.280E+03 -.175E+03 0.132E+02 0.525E+02 0.698E+01 0.188E-02 -.857E-02 0.151E-02
-.251E+03 -.115E+03 0.693E+02 0.307E+03 0.122E+03 -.806E+02 -.563E+02 -.643E+01 0.111E+02 0.295E-03 -.276E-02 0.127E-02
-.236E+03 -.245E+02 -.238E+03 0.262E+03 0.252E+02 0.286E+03 -.253E+02 -.616E+00 -.483E+02 -.389E-02 0.105E-01 0.851E-02
-.218E+03 0.144E+03 0.364E+03 0.246E+03 -.180E+03 -.396E+03 -.281E+02 0.369E+02 0.324E+02 -.718E-02 0.669E-02 0.107E-01
0.272E+03 -.176E+03 -.148E+03 -.296E+03 0.209E+03 0.186E+03 0.246E+02 -.325E+02 -.388E+02 -.162E-02 0.113E-01 0.700E-02
0.398E+03 -.606E+02 0.456E+03 -.427E+03 0.675E+02 -.503E+03 0.292E+02 -.688E+01 0.471E+02 0.292E-02 0.789E-02 0.461E-02
0.508E+02 0.227E+03 0.258E+03 -.572E+02 -.264E+03 -.297E+03 0.639E+01 0.365E+02 0.395E+02 -.202E-02 0.132E-01 -.132E-02
0.434E+03 -.134E+03 0.843E+02 -.484E+03 0.154E+03 -.716E+02 0.490E+02 -.200E+02 -.127E+02 -.362E-02 0.791E-02 0.214E-02
-.487E+03 0.565E+02 0.376E+03 0.539E+03 -.568E+02 -.387E+03 -.527E+02 0.241E+00 0.112E+02 -.289E-02 0.120E-01 0.718E-02
0.152E+03 -.102E+03 0.156E+02 -.167E+03 0.134E+03 0.237E+02 0.148E+02 -.320E+02 -.394E+02 -.132E-02 0.693E-02 0.700E-02
-.686E+02 -.443E+03 -.137E+03 0.813E+02 0.487E+03 0.135E+03 -.128E+02 -.438E+02 0.197E+01 0.465E-02 -.122E-02 -.107E-01
-.116E+02 0.167E+03 -.239E+03 -.537E+01 -.170E+03 0.276E+03 0.170E+02 0.284E+01 -.370E+02 0.463E-03 -.446E-02 -.116E-02
0.422E+02 -.163E+01 -.263E+02 -.476E+02 -.107E+01 0.267E+02 0.560E+01 0.265E+01 -.497E+00 -.480E-03 -.109E-02 -.828E-03
-.470E+02 -.377E+02 0.224E+02 0.503E+02 0.421E+02 -.244E+02 -.339E+01 -.443E+01 0.217E+01 -.290E-03 0.460E-03 -.132E-03
-----------------------------------------------------------------------------------------------
0.251E+02 -.559E+02 0.290E+02 -.355E-13 -.711E-13 0.515E-12 -.250E+02 0.560E+02 -.290E+02 -.296E-01 -.890E-01 0.186E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.41248 5.13230 7.39616 -0.215750 -0.134071 -0.319325
2.22124 6.05521 7.87440 -0.168230 -0.098458 -0.015198
2.58774 5.80529 1.20720 0.020047 0.463031 0.412004
2.38988 4.24972 5.12967 0.016834 -0.035413 -0.187261
3.50581 4.04290 6.16729 -0.077725 -0.402285 0.172579
4.10208 1.56051 6.21408 0.019594 0.388700 0.014914
0.67730 2.72616 6.72648 -0.082803 0.252291 0.105137
1.15745 3.26821 5.25572 0.360450 -0.130875 0.208363
7.82146 3.57285 8.59593 0.142922 -0.103700 -0.206653
8.26720 2.55676 7.44018 0.258360 0.154790 0.249341
7.37891 6.18068 7.48473 0.257027 0.159183 -0.110606
7.02543 4.91074 8.35897 0.024549 -0.060019 -0.050572
6.81179 6.45639 4.70229 -0.205640 -0.022780 0.053283
7.56625 5.84532 5.94391 -0.297108 -0.119075 0.148275
8.47200 8.34211 4.09124 0.251722 -0.257568 -0.278873
7.02337 7.92470 4.28594 -0.110493 -0.177372 -0.070618
8.00338 1.27084 2.27811 -0.051177 0.041104 -0.306727
8.69998 0.69799 3.50767 0.386474 -0.213852 -0.048981
3.73430 4.37993 8.47561 0.025386 0.039681 0.262419
4.35431 6.07726 7.12970 -0.045097 -0.123021 -0.051558
2.11677 7.16561 7.09809 0.009062 0.009649 -0.151926
1.96049 4.62873 1.03263 -0.198174 -0.255701 0.262143
1.92111 6.47428 2.17777 0.199811 0.077605 -0.081091
3.83411 5.57158 1.66804 0.244406 0.058022 0.223795
2.90425 4.00584 3.88040 -0.130829 0.132854 0.094653
2.03561 5.55487 5.14051 0.111935 0.157809 -0.090313
4.67125 4.27621 5.52879 0.198397 -0.121017 -0.034654
4.78532 1.75010 5.06580 0.089781 0.122650 0.201703
3.18643 0.60297 5.97470 0.290735 -0.044833 0.073595
4.90897 1.08416 7.19175 0.066085 0.113635 -0.214136
1.13488 1.46969 6.78638 0.342913 -0.070101 0.040843
1.37587 3.51290 7.62505 -0.233930 -0.216500 -0.029678
1.71268 2.18268 4.66561 -0.212943 0.039846 0.073237
0.17456 3.76789 4.48402 -0.019292 0.097955 -0.290198
6.91069 2.81358 0.24450 -0.284184 0.323486 0.077207
8.85360 3.79274 0.40657 -0.048033 0.134045 0.087063
8.43491 1.41724 8.17519 0.090092 -0.136467 0.026308
7.25746 2.31038 6.60241 -0.311231 -0.018071 -0.288462
6.41725 7.09931 7.69644 -0.003202 0.193982 -0.020215
-0.49913 6.71932 7.96483 -0.080229 0.002645 0.086099
6.83026 5.42295 0.57043 -0.120419 -0.021128 0.111365
5.87503 4.42332 7.85925 0.018968 -0.023514 0.077214
7.17638 5.63330 3.66515 -0.211300 0.245122 0.073456
5.47609 6.38392 4.87933 -0.165570 -0.064326 -0.117079
7.26442 4.51772 5.84338 -0.052662 -0.137459 -0.098868
-0.15847 5.97225 5.70850 0.394359 -0.028925 -0.067935
0.02889 8.35884 5.32758 0.102523 0.056999 -0.090589
0.06672 7.43211 3.30212 -0.305322 0.048469 0.159298
6.45690 8.69731 5.24791 -0.028459 0.181016 0.164849
6.33283 8.08914 3.11786 0.026633 -0.006966 0.085573
7.86298 0.31371 1.31313 -0.017629 -0.170325 0.133832
6.77697 1.75279 2.63030 -0.175247 -0.068942 -0.069863
1.00510 0.69007 3.20560 -0.390490 -0.069810 -0.384920
8.37591 1.53234 4.54221 0.104343 0.033623 -0.147358
2.62871 6.58345 0.08520 0.023378 0.043186 0.229935
3.51853 2.73265 6.72280 0.072938 -0.073839 -0.134858
1.24377 5.57817 7.95888 0.247834 -0.050357 -0.052889
8.63299 2.09142 1.88548 -0.154391 -0.114608 0.102917
-----------------------------------------------------------------------------------
total drift: 0.000020 -0.007325 -0.005800
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.8509954749 eV
energy without entropy= -318.8631192838 energy(sigma->0) = -318.85503674
d Force = 0.1301454E+00[ 0.129E-01, 0.247E+00] d Energy = 0.1292510E+00 0.894E-03
d Force = 0.6763570E+02[ 0.657E+02, 0.696E+02] d Ewald = 0.6763263E+02 0.308E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.129251 1 .order -0.130145 -0.247434 -0.012857
(g-gl).g = 0.332E+00 g.g = 0.341E+00 gl.gl = 0.370E+00
g(Force) = 0.341E+00 g(Stress)= 0.000E+00 ortho = 0.543E-03
gamma = 0.89607
trial = 0.72451
opt step = 0.76520 (harmonic = 0.76422) maximal distance =0.05783990
next E = -318.851356 (d E = -0.12961)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1293843E-02 (-0.8450175E-01)
number of electron 337.9999995 magnetization
augmentation part 48.4002213 magnetization
free energy = -0.318849706105E+03 energy without entropy= -0.318861807351E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 2) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1611886E-02 (-0.1893510E-02)
number of electron 337.9999995 magnetization
augmentation part 48.4008756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8941
0.8941
free energy = -0.318851317991E+03 energy without entropy= -0.318863424216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 3) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.6862818E-05 (-0.2742801E-04)
number of electron 337.9999995 magnetization
augmentation part 48.4008000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5595
1.0253 2.0937
free energy = -0.318851311128E+03 energy without entropy= -0.318863412886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 4) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.3693214E-04 (-0.3006582E-04)
number of electron 337.9999995 magnetization
augmentation part 48.4006411 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.3201 0.9383 0.5631
free energy = -0.318851348061E+03 energy without entropy= -0.318863442583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 57( 5) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1592631E-05 (-0.6470067E-05)
number of electron 337.9999995 magnetization
augmentation part 48.4006411 magnetization
free energy = -0.318851346468E+03 energy without entropy= -0.318863440790E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3937 2 -57.5441 3 -60.4301 4 -58.6649 5 -58.4495
6 -60.7231 7 -59.0881 8 -58.9829 9 -59.0275 10 -59.0370
11 -59.1587 12 -59.0085 13 -58.9180 14 -59.1168 15 -58.6747
16 -58.8033 17 -57.8527 18 -58.4739 19 -81.3999 20 -81.3614
21 -80.9468 22 -81.6030 23 -81.1517 24 -81.1738 25 -81.4147
26 -81.7815 27 -81.5757 28 -81.5842 29 -81.3995 30 -81.3906
31 -81.8469 32 -82.1071 33 -81.6875 34 -81.9504 35 -81.6869
36 -82.0619 37 -81.5717 38 -81.9214 39 -81.9512 40 -82.0234
41 -81.7608 42 -81.8618 43 -81.6657 44 -81.7372 45 -82.0598
46 -82.2116 47 -81.6315 48 -81.5859 49 -81.8037 50 -81.6880
51 -81.0484 52 -81.0494 53 -81.4114 54 -81.7402 55 -77.1962
56 -77.3667 57 -38.1845 58 -38.0370
E-fermi : -2.2533 XC(G=0): -7.9298 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4123 2.00000
2 -28.2096 2.00000
3 -28.1268 2.00000
4 -28.0910 2.00000
5 -28.0247 2.00000
6 -27.8293 2.00000
7 -27.7524 2.00000
8 -27.5939 2.00000
9 -27.5110 2.00000
10 -27.3576 2.00000
11 -27.3358 2.00000
12 -27.2195 2.00000
13 -27.0665 2.00000
14 -26.9912 2.00000
15 -26.8566 2.00000
16 -26.5691 2.00000
17 -26.4737 2.00000
18 -26.3392 2.00000
19 -26.2877 2.00000
20 -26.0902 2.00000
21 -26.0517 2.00000
22 -26.0105 2.00000
23 -25.9848 2.00000
24 -25.9713 2.00000
25 -25.8364 2.00000
26 -25.8123 2.00000
27 -25.7601 2.00000
28 -25.7257 2.00000
29 -25.6975 2.00000
30 -25.6755 2.00000
31 -25.5565 2.00000
32 -25.5490 2.00000
33 -25.5354 2.00000
34 -25.4889 2.00000
35 -25.3171 2.00000
36 -25.0804 2.00000
37 -22.3877 2.00000
38 -22.3354 2.00000
39 -15.8826 2.00000
40 -15.6767 2.00000
41 -15.5159 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.206 13.572 0.000 0.005 0.009 -0.002 -0.016 -0.029
13.572 18.048 0.001 0.007 0.012 -0.002 -0.021 -0.038
0.000 0.001 -4.370 0.009 -0.006 8.565 -0.017 0.012
0.005 0.007 0.009 -4.369 -0.001 -0.017 8.564 0.002
0.009 0.012 -0.006 -0.001 -4.365 0.012 0.002 8.556
-0.002 -0.002 8.565 -0.017 0.012 -18.926 0.034 -0.024
-0.016 -0.021 -0.017 8.564 0.002 0.034 -18.925 -0.005
-0.029 -0.038 0.012 0.002 8.556 -0.024 -0.005 -18.909
total augmentation occupancy for first ion, spin component: 1
7.136 -3.320 0.100 0.301 0.345 0.019 0.065 0.081
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0.100 -0.067 1.448 0.075 -0.099 0.137 -0.015 0.004
0.301 -0.261 0.075 1.397 -0.056 -0.015 0.127 -0.005
0.345 -0.353 -0.099 -0.056 1.433 0.004 -0.005 0.120
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0.065 -0.043 -0.015 0.127 -0.005 -0.004 0.015 -0.000
0.081 -0.057 0.004 -0.005 0.120 0.002 -0.000 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -984.28606 -2512.45034 -5161.16787 108.35145 284.63161 -187.46447
Hartree 7387.77892 6072.51546 3594.06473 160.26685 132.68715 -171.67872
E(xc) -1776.27197 -1776.45732 -1776.58679 -0.31988 0.79508 -0.20179
Local -11594.76060 -8771.84438 -3644.35320 -281.95252 -366.10747 373.32380
n-local -1555.18590 -1552.33167 -1551.13042 -1.76677 2.79271 1.63850
augment 645.17969 649.34962 648.40656 1.79567 -7.25070 -1.98459
Kinetic 7261.35511 7259.27925 7256.33548 17.30990 -45.68740 -12.91096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -10.3093056 -26.0578664 -28.5499947 3.6846955 1.8609861 0.7217653
in kB -22.3609817 -56.5197597 -61.9252096 7.9921396 4.0364965 1.5655158
external PRESSURE = -46.9353170 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.727E+02 -.398E+02 -.615E+01 -.825E+02 0.393E+02 0.617E+00 0.959E+01 0.391E+00 0.518E+01 0.125E-02 -.463E-02 0.365E-02
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0.234E+03 -.448E+03 -.264E+03 -.275E+03 0.488E+03 0.274E+03 0.410E+02 -.402E+02 -.992E+01 -.128E-03 0.184E-02 -.630E-03
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0.102E+03 -.210E+03 -.488E+03 -.111E+03 0.230E+03 0.539E+03 0.897E+01 -.207E+02 -.508E+02 0.182E-02 -.422E-02 -.603E-02
0.203E+03 0.138E+03 -.149E+03 -.252E+03 -.158E+03 0.130E+03 0.490E+02 0.208E+02 0.192E+02 0.208E-03 -.213E-02 -.588E-04
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0.272E+03 -.176E+03 -.148E+03 -.296E+03 0.209E+03 0.187E+03 0.246E+02 -.325E+02 -.388E+02 0.113E-02 -.105E-02 -.215E-02
0.398E+03 -.604E+02 0.456E+03 -.427E+03 0.673E+02 -.503E+03 0.292E+02 -.689E+01 0.470E+02 -.853E-03 0.502E-02 0.657E-04
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0.435E+03 -.135E+03 0.846E+02 -.484E+03 0.155E+03 -.719E+02 0.491E+02 -.200E+02 -.128E+02 0.235E-02 -.509E-02 -.570E-03
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0.152E+03 -.103E+03 0.154E+02 -.167E+03 0.135E+03 0.240E+02 0.149E+02 -.320E+02 -.395E+02 -.143E-02 -.226E-02 0.405E-03
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0.422E+02 -.159E+01 -.262E+02 -.475E+02 -.109E+01 0.267E+02 0.560E+01 0.264E+01 -.494E+00 -.116E-03 -.237E-03 0.217E-03
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-----------------------------------------------------------------------------------------------
0.249E+02 -.558E+02 0.292E+02 -.149E-12 -.746E-12 -.102E-11 -.249E+02 0.559E+02 -.292E+02 0.232E-02 -.548E-01 0.896E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.41262 5.13242 7.39772 -0.246512 -0.136112 -0.344260
2.22125 6.05559 7.87605 -0.187850 -0.116037 -0.025852
2.58727 5.80649 1.20869 0.024066 0.514498 0.447476
2.38985 4.24867 5.12969 0.013908 -0.015311 -0.182445
3.50553 4.04250 6.16772 -0.079643 -0.401407 0.184445
4.10303 1.55976 6.21417 0.032663 0.412081 0.017812
0.67775 2.72509 6.72615 -0.080347 0.290843 0.105268
1.15728 3.26729 5.25481 0.375970 -0.114027 0.243243
7.82205 3.57336 8.59560 0.146176 -0.123287 -0.231539
8.26811 2.55626 7.43931 0.267138 0.168657 0.286517
7.37842 6.18083 7.48446 0.272474 0.164241 -0.111193
7.02569 4.91092 8.35835 0.020078 -0.068120 -0.045416
6.81117 6.45699 4.70171 -0.197008 -0.031354 0.053587
7.56563 5.84602 5.94339 -0.326332 -0.137562 0.162915
8.47215 8.34246 4.09074 0.270053 -0.294930 -0.320623
7.02359 7.92504 4.28529 -0.114016 -0.192313 -0.078613
8.00246 1.26925 2.27740 -0.038404 0.043906 -0.330124
8.69966 0.69790 3.50655 0.410576 -0.232961 -0.045820
3.73433 4.38065 8.47694 0.032845 0.028832 0.275862
4.35326 6.07739 7.12967 -0.023494 -0.114484 -0.049367
2.11728 7.16556 7.09917 0.005649 0.014087 -0.155906
1.96010 4.63118 1.03571 -0.211529 -0.293923 0.252045
1.92087 6.47679 2.18011 0.216392 0.065466 -0.105649
3.83395 5.57389 1.66980 0.242130 0.055063 0.217791
2.90564 4.00655 3.88052 -0.140509 0.124559 0.100241
2.03443 5.55382 5.14125 0.114768 0.150852 -0.089197
4.67041 4.27664 5.52884 0.207780 -0.120555 -0.033003
4.78565 1.75000 5.06531 0.086108 0.121833 0.209730
3.18804 0.60210 5.97498 0.285376 -0.047627 0.077989
4.91132 1.08454 7.19160 0.053498 0.112435 -0.223075
1.13593 1.46987 6.78635 0.350507 -0.105910 0.043935
1.37654 3.51302 7.62435 -0.241571 -0.220928 -0.035165
1.71219 2.18249 4.66490 -0.203093 0.013271 0.057204
0.17454 3.76782 4.48470 -0.039251 0.101850 -0.307735
6.91173 2.81348 0.24422 -0.285723 0.331085 0.078163
8.85465 3.79290 0.40536 -0.047218 0.138883 0.095402
8.43492 1.41715 8.17587 0.098211 -0.135167 0.015498
7.25943 2.30988 6.60166 -0.335730 -0.023774 -0.306685
6.41716 7.09923 7.69685 -0.013604 0.200985 -0.018635
-0.49911 6.71958 7.96471 -0.091536 -0.002830 0.079828
6.83126 5.42268 0.56997 -0.124559 -0.015878 0.117922
5.87480 4.42355 7.85918 0.026143 -0.024763 0.080534
7.17597 5.63340 3.66488 -0.216841 0.247201 0.074967
5.47548 6.38525 4.87911 -0.163961 -0.068339 -0.119225
7.26296 4.51788 5.84324 -0.047708 -0.123679 -0.102102
-0.15985 5.97229 5.70900 0.426283 -0.027426 -0.081495
0.02995 8.35810 5.32595 0.103993 0.062787 -0.079011
0.06703 7.43173 3.30036 -0.330828 0.074576 0.183021
6.45753 8.69677 5.24747 -0.036123 0.199496 0.182296
6.33217 8.08970 3.11772 0.031607 -0.006975 0.083929
7.86146 0.31156 1.31269 -0.015763 -0.167402 0.139018
6.77685 1.75050 2.63093 -0.198870 -0.057861 -0.070957
1.00525 0.69024 3.20440 -0.406228 -0.066669 -0.382045
8.37485 1.53149 4.54116 0.110386 0.048914 -0.142288
2.62762 6.58424 0.08647 0.033324 0.049123 0.239446
3.51910 2.73218 6.72349 0.079104 -0.083892 -0.141465
1.24327 5.57847 7.96016 0.260533 -0.045293 -0.055108
8.63100 2.09002 1.88300 -0.153490 -0.118728 0.107916
-----------------------------------------------------------------------------------
total drift: 0.000741 -0.004244 -0.005336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.8513464680 eV
energy without entropy= -318.8634407898 energy(sigma->0) = -318.85537791
d Force = 0.3595715E-03[-0.293E-05, 0.722E-03] d Energy = 0.3509931E-03 0.858E-05
d Force = 0.3681265E+01[ 0.368E+01, 0.369E+01] d Ewald = 0.3681264E+01 0.164E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3209894E+00 (-0.2112745E+02)
number of electron 338.0000013 magnetization
augmentation part 48.3963574 magnetization
free energy = -0.318530358640E+03 energy without entropy= -0.318542489271E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4312360E+00 (-0.5153268E+00)
number of electron 338.0000013 magnetization
augmentation part 48.4320696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8479
0.8479
free energy = -0.318961594663E+03 energy without entropy= -0.318973784939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.4266235E-02 (-0.8392618E-02)
number of electron 338.0000013 magnetization
augmentation part 48.4011007 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
1.0234 1.8908
free energy = -0.318957328428E+03 energy without entropy= -0.318969612353E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.6550359E-02 (-0.8063135E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3866994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2728
2.2677 0.8551 0.6955
free energy = -0.318963878787E+03 energy without entropy= -0.318976297708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 5) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.3405176E-03 (-0.1244894E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3882650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.4570 0.9548 0.9548 0.8872
free energy = -0.318963538270E+03 energy without entropy= -0.318975962419E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 6) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.1147783E-02 (-0.8012407E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3893207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2991
2.4429 1.0552 1.0552 0.9712 0.9712
free energy = -0.318962390486E+03 energy without entropy= -0.318974805711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 7) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.2561699E-04 (-0.1271858E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3924126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
2.4777 1.0184 1.0184 1.1833 1.1833 0.8286
free energy = -0.318962416103E+03 energy without entropy= -0.318974817477E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 8) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1384308E-04 (-0.7811933E-05)
number of electron 338.0000013 magnetization
augmentation part 48.3919147 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3164
2.4872 1.7024 1.0314 1.0314 1.0002 0.9809 0.9809
free energy = -0.318962402260E+03 energy without entropy= -0.318974806822E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 58( 9) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) : 0.4564343E-05 (-0.1752481E-05)
number of electron 338.0000013 magnetization
augmentation part 48.3919147 magnetization
free energy = -0.318962397696E+03 energy without entropy= -0.318974810238E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1057.08795 -2531.29786 -5159.80149 101.21099 305.66906 -224.57895
Hartree 7319.81365 6055.97838 3590.10079 153.22508 145.40705 -188.08915
E(xc) -1776.11890 -1776.31745 -1776.39107 -0.33175 0.82796 -0.27290
Local -11455.07098 -8737.06545 -3640.79233 -267.47750 -398.28184 422.84261
n-local -1554.90532 -1552.11068 -1551.15279 -1.61488 2.53020 1.87825
augment 645.17487 649.40919 648.30098 1.71765 -7.23934 -1.71745
Kinetic 7261.04887 7259.21005 7253.91455 16.68822 -46.16050 -10.29058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.2642482 -26.3123238 -29.9398528 3.4177982 2.7525905 -0.2281576
in kB -24.4322613 -57.0716801 -64.9398250 7.4132368 5.9703950 -0.4948759
external PRESSURE = -48.8145888 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.148E+03 -.110E+03 0.122E+02 -.163E+03 0.141E+03 0.267E+02 0.160E+02 -.317E+02 -.390E+02 0.153E-01 0.135E-02 0.590E-03
-.676E+02 -.435E+03 -.125E+03 0.797E+02 0.478E+03 0.122E+03 -.121E+02 -.436E+02 0.294E+01 -.330E-02 0.219E-02 -.159E-02
-.884E+01 0.165E+03 -.245E+03 -.789E+01 -.168E+03 0.282E+03 0.167E+02 0.332E+01 -.375E+02 -.950E-02 -.165E-02 0.168E-02
0.421E+02 -.610E+00 -.260E+02 -.479E+02 -.225E+01 0.265E+02 0.572E+01 0.273E+01 -.464E+00 0.128E-02 -.585E-03 0.370E-03
-.461E+02 -.388E+02 0.225E+02 0.495E+02 0.434E+02 -.248E+02 -.339E+01 -.457E+01 0.229E+01 0.202E-02 0.350E-04 -.620E-03
-----------------------------------------------------------------------------------------------
0.283E+02 -.540E+02 0.286E+02 -.597E-12 0.561E-12 -.131E-12 -.284E+02 0.540E+02 -.286E+02 0.996E-01 -.480E-01 0.107E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.40590 5.12944 7.40830 -0.267400 -0.194723 0.016852
2.21470 6.05704 7.89918 0.157350 0.075775 -0.180372
2.58123 5.84213 1.24612 0.189682 0.018405 0.330535
2.38997 4.23278 5.12345 0.053005 0.399679 0.275818
3.49861 4.02248 6.18060 0.184159 0.091258 -0.145416
4.11798 1.56347 6.21611 0.333571 0.075818 0.015128
0.68149 2.71979 6.72508 0.209117 0.075482 -0.027776
1.16821 3.24984 5.25026 -0.374804 0.561897 0.133516
7.83591 3.57643 8.58269 -0.071681 -0.163517 -0.065971
8.29079 2.55502 7.43678 -0.489500 -0.265884 0.031752
7.38093 6.18889 7.47655 -0.069119 0.060086 0.148020
7.03014 4.91118 8.34771 -0.046333 0.007266 0.061002
6.79519 6.46457 4.69517 -0.023132 -0.059458 0.171244
7.54509 5.85125 5.94169 0.178654 -0.312795 -0.012444
8.48376 8.33709 4.07217 -0.229023 -0.273054 -0.187097
7.02266 7.92314 4.27303 0.040777 0.097528 0.219242
7.98771 1.24776 2.25543 -0.068699 -0.277059 0.152155
8.70947 0.68833 3.48858 -0.329679 -0.103597 -0.262114
3.73586 4.39218 8.50614 -0.037404 0.054365 0.003319
4.33711 6.07516 7.12751 0.080609 -0.123652 -0.062361
2.12497 7.16529 7.10946 -0.072020 -0.119947 0.020585
1.94697 4.65645 1.08944 -0.002972 -0.069409 0.261435
1.92491 6.51569 2.21049 0.216205 0.162232 -0.014394
3.84017 5.60941 1.70311 -0.073982 0.088801 0.090295
2.92091 4.02122 3.88573 -0.176054 -0.086188 -0.061570
2.02124 5.54389 5.14893 0.211644 -0.133654 -0.028244
4.66545 4.27872 5.52850 -0.022521 -0.213145 0.207134
4.79354 1.75280 5.06556 0.088952 0.237857 0.079595
3.22164 0.58773 5.98187 0.106907 -0.003851 0.093286
4.94742 1.09402 7.18165 -0.025928 0.149272 -0.153734
1.16355 1.46869 6.78740 0.137018 -0.131616 0.085196
1.37787 3.50698 7.61279 -0.068704 0.033483 0.169816
1.69793 2.18006 4.65653 0.110228 -0.576334 -0.242454
0.17290 3.77050 4.48365 0.183956 -0.066723 -0.103972
6.91684 2.82371 0.24304 -0.069678 0.359578 -0.074943
8.86820 3.80011 0.39103 -0.074469 0.132784 0.093462
8.43858 1.41119 8.18625 0.174462 0.129602 -0.229517
7.27618 2.30172 6.57985 0.151927 0.097119 0.164877
6.41544 7.10517 7.70214 0.031335 0.128500 -0.070248
-0.50214 6.72323 7.96573 -0.028854 0.029510 -0.007010
6.84136 5.41813 0.56743 -0.070063 -0.046426 -0.033079
5.87234 4.42602 7.86099 0.134129 0.000281 0.079957
7.16228 5.64352 3.66366 -0.211321 0.081793 -0.049090
5.46081 6.40231 4.87165 -0.237416 -0.112647 -0.106505
7.24011 4.51588 5.83766 0.044989 0.245026 -0.065929
-0.16493 5.97189 5.71333 -0.067777 -0.092910 -0.106263
0.04908 8.34958 5.29939 0.164744 0.070498 0.073715
0.05985 7.42890 3.28126 -0.166218 -0.163833 -0.013835
6.46547 8.69592 5.24757 0.049709 0.171762 0.101166
6.32363 8.09771 3.11863 -0.028886 -0.027172 -0.046493
7.83871 0.27441 1.31118 -0.018817 -0.156323 -0.005342
6.76799 1.71507 2.63767 -0.316739 0.045644 -0.182317
0.99309 0.69045 3.17344 0.223710 0.028165 -0.366417
8.36341 1.52075 4.52090 0.271398 0.088038 -0.121921
2.61291 6.59741 0.11338 0.048566 0.070188 -0.012465
3.53020 2.72231 6.72849 -0.020257 -0.044500 0.000087
1.24530 5.58118 7.97678 -0.019824 -0.126167 -0.008315
8.59659 2.06547 1.85074 0.002472 0.076895 -0.031579
-----------------------------------------------------------------------------------
total drift: -0.003821 0.001017 0.001756
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.9623976959 eV
energy without entropy= -318.9748102379 energy(sigma->0) = -318.96653521
d Force = 0.1116687E+00[ 0.192E-01, 0.204E+00] d Energy = 0.1110512E+00 0.618E-03
d Force = 0.9028614E+02[ 0.886E+02, 0.919E+02] d Ewald = 0.9028325E+02 0.289E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.111051 1 .order -0.111669 -0.204090 -0.019248
(g-gl).g = 0.276E+00 g.g = 0.279E+00 gl.gl = 0.341E+00
g(Force) = 0.279E+00 g(Stress)= 0.000E+00 ortho =-0.720E-04
gamma = 0.80929
trial = 0.73265
opt step = 0.81067 (harmonic = 0.80894) maximal distance =0.05944811
next E = -318.963422 (d E = -0.11208)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3491405E-02 (-0.2398410E+00)
number of electron 338.0000012 magnetization
augmentation part 48.3909493 magnetization
free energy = -0.318958910855E+03 energy without entropy= -0.318971363916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4327854E-02 (-0.5280168E-02)
number of electron 338.0000012 magnetization
augmentation part 48.3920739 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
0.8918
free energy = -0.318963238709E+03 energy without entropy= -0.318975714882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 3) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.1462242E-04 (-0.8435683E-04)
number of electron 338.0000012 magnetization
augmentation part 48.3912919 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5346
1.0448 2.0244
free energy = -0.318963253332E+03 energy without entropy= -0.318975754593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 4) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.1001288E-03 (-0.8904119E-04)
number of electron 338.0000012 magnetization
augmentation part 48.3908187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.3214 0.9217 0.6203
free energy = -0.318963353460E+03 energy without entropy= -0.318975887721E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 5) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1084614E-04 (-0.1474458E-04)
number of electron 338.0000012 magnetization
augmentation part 48.3908740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2678
2.4381 0.9017 0.8657 0.8657
free energy = -0.318963342614E+03 energy without entropy= -0.318975880536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 6) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) : 0.1526727E-04 (-0.8361403E-05)
number of electron 338.0000012 magnetization
augmentation part 48.3909603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2801
2.4474 1.0055 1.0055 0.9710 0.9710
free energy = -0.318963327347E+03 energy without entropy= -0.318975866057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 59( 7) ---------------------------------------
eigenvalue-minimisations : 2379
total energy-change (2. order) : 0.2989545E-06 (-0.1768125E-05)
number of electron 338.0000012 magnetization
augmentation part 48.3909603 magnetization
free energy = -0.318963327048E+03 energy without entropy= -0.318975866014E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4107 2 -57.5722 3 -60.4328 4 -58.6841 5 -58.4875
6 -60.7580 7 -59.1577 8 -59.0199 9 -59.0750 10 -59.0748
11 -59.1687 12 -59.0034 13 -58.9182 14 -59.0922 15 -58.6358
16 -58.7480 17 -57.7994 18 -58.4185 19 -81.3323 20 -81.3971
21 -80.9247 22 -81.4994 23 -81.2788 24 -81.0931 25 -81.5405
26 -81.6835 27 -81.4727 28 -81.5924 29 -81.4265 30 -81.3407
31 -81.8518 32 -82.2249 33 -81.9591 34 -81.7750 35 -81.6451
36 -82.1050 37 -81.5798 38 -81.7828 39 -81.9015 40 -82.0575
41 -81.7039 42 -81.8483 43 -81.6799 44 -81.7387 45 -82.0016
46 -82.0822 47 -81.6103 48 -81.6343 49 -81.6833 50 -81.7076
51 -81.0514 52 -81.0165 53 -81.5768 54 -81.6451 55 -77.2360
56 -77.5515 57 -38.3045 58 -38.1176
E-fermi : -2.2916 XC(G=0): -7.9334 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3617 2.00000
2 -28.2070 2.00000
3 -28.1156 2.00000
4 -28.0437 2.00000
5 -28.0100 2.00000
6 -27.8294 2.00000
7 -27.7259 2.00000
8 -27.5971 2.00000
9 -27.5021 2.00000
10 -27.3252 2.00000
11 -27.2669 2.00000
12 -27.1853 2.00000
13 -27.0433 2.00000
14 -26.9666 2.00000
15 -26.8940 2.00000
16 -26.4864 2.00000
17 -26.4250 2.00000
18 -26.3151 2.00000
19 -26.2051 2.00000
20 -26.1069 2.00000
21 -26.0141 2.00000
22 -25.9864 2.00000
23 -25.9677 2.00000
24 -25.9219 2.00000
25 -25.8765 2.00000
26 -25.7768 2.00000
27 -25.7482 2.00000
28 -25.7197 2.00000
29 -25.6511 2.00000
30 -25.6128 2.00000
31 -25.5815 2.00000
32 -25.5527 2.00000
33 -25.5291 2.00000
34 -25.4988 2.00000
35 -25.3207 2.00000
36 -25.0829 2.00000
37 -22.5847 2.00000
38 -22.3880 2.00000
39 -15.8437 2.00000
40 -15.7047 2.00000
41 -15.5267 2.00000
42 -15.1822 2.00000
43 -14.8065 2.00000
44 -14.5183 2.00000
45 -14.1812 2.00000
46 -13.8781 2.00000
47 -13.5058 2.00000
48 -13.0643 2.00000
49 -12.7133 2.00000
50 -12.5721 2.00000
51 -12.1704 2.00000
52 -11.8360 2.00000
53 -11.5348 2.00000
54 -11.3260 2.00000
55 -11.1262 2.00000
56 -11.0816 2.00000
57 -10.8517 2.00000
58 -10.7020 2.00000
59 -10.5009 2.00000
60 -10.4600 2.00000
61 -10.2988 2.00000
62 -10.2161 2.00000
63 -10.1553 2.00000
64 -10.0972 2.00000
65 -10.0527 2.00000
66 -9.9832 2.00000
67 -9.9186 2.00000
68 -9.8006 2.00000
69 -9.7522 2.00000
70 -9.7518 2.00000
71 -9.7099 2.00000
72 -9.6008 2.00000
73 -9.5648 2.00000
74 -9.4820 2.00000
75 -9.3412 2.00000
76 -9.3267 2.00000
77 -9.3033 2.00000
78 -9.2174 2.00000
79 -9.1559 2.00000
80 -9.1055 2.00000
81 -9.0890 2.00000
82 -9.0026 2.00000
83 -8.9280 2.00000
84 -8.8561 2.00000
85 -8.8025 2.00000
86 -8.7299 2.00000
87 -8.6872 2.00000
88 -8.5173 2.00000
89 -8.4938 2.00000
90 -8.2564 2.00000
91 -8.2260 2.00000
92 -8.1695 2.00000
93 -7.8728 2.00000
94 -7.2182 2.00000
95 -7.1076 2.00000
96 -6.9838 2.00000
97 -6.8054 2.00000
98 -6.7363 2.00000
99 -6.6415 2.00000
100 -6.5364 2.00000
101 -6.4758 2.00000
102 -6.4352 2.00000
103 -6.4198 2.00000
104 -6.3563 2.00000
105 -6.2845 2.00000
106 -6.2728 2.00000
107 -6.1844 2.00000
108 -6.1098 2.00000
109 -6.0454 2.00000
110 -6.0082 2.00000
111 -5.9409 2.00000
112 -5.8901 2.00000
113 -5.8768 2.00000
114 -5.8623 2.00000
115 -5.7750 2.00000
116 -5.7382 2.00000
117 -5.7106 2.00000
118 -5.6724 2.00000
119 -5.6233 2.00000
120 -5.5931 2.00000
121 -5.5220 2.00000
122 -5.5151 2.00000
123 -5.4834 2.00000
124 -5.4675 2.00000
125 -5.4478 2.00000
126 -5.4138 2.00000
127 -5.2925 2.00000
128 -5.2726 2.00000
129 -5.2312 2.00000
130 -5.1930 2.00000
131 -5.1614 2.00000
132 -5.1471 2.00000
133 -5.0938 2.00000
134 -5.0508 2.00000
135 -5.0334 2.00000
136 -4.9734 2.00000
137 -4.9612 2.00000
138 -4.9145 2.00000
139 -4.8831 2.00000
140 -4.8276 2.00000
141 -4.7973 2.00000
142 -4.7756 2.00000
143 -4.7477 2.00000
144 -4.7145 2.00000
145 -4.6763 2.00000
146 -4.6470 2.00000
147 -4.6418 2.00000
148 -4.6025 2.00000
149 -4.5521 2.00000
150 -4.4593 2.00000
151 -4.3773 2.00000
152 -4.3488 2.00000
153 -4.3033 2.00000
154 -4.2926 2.00000
155 -4.2742 2.00000
156 -4.2445 2.00000
157 -4.2068 2.00000
158 -4.1076 2.00000
159 -4.0805 2.00000
160 -4.0049 2.00000
161 -3.9094 2.00000
162 -3.7766 2.00000
163 -3.5789 2.00000
164 -3.4684 2.00000
165 -3.2185 2.00000
166 -3.1226 2.00000
167 -2.8273 2.00101
168 -2.8182 2.00125
169 -2.4600 2.00006
170 3.4563 0.00000
171 3.7514 0.00000
172 4.0696 0.00000
173 4.2469 0.00000
174 4.4894 0.00000
175 4.6204 0.00000
176 4.8076 0.00000
177 4.8566 0.00000
178 4.9371 0.00000
179 5.2088 0.00000
180 5.4010 0.00000
181 5.5969 0.00000
182 5.6273 0.00000
183 5.8700 0.00000
184 6.0480 0.00000
185 6.2940 0.00000
186 6.6023 0.00000
187 6.6587 0.00000
188 6.7229 0.00000
189 6.8569 0.00000
190 7.0493 0.00000
191 7.1090 0.00000
192 7.2906 0.00000
193 7.3836 0.00000
194 7.4179 0.00000
195 7.5030 0.00000
196 7.6028 0.00000
197 7.7697 0.00000
198 7.8121 0.00000
199 7.9558 0.00000
200 8.0172 0.00000
201 8.0530 0.00000
202 8.2162 0.00000
203 8.3028 0.00000
204 8.3638 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3390 2.00000
2 -28.2373 2.00000
3 -28.1150 2.00000
4 -28.0421 2.00000
5 -28.0150 2.00000
6 -27.8283 2.00000
7 -27.7311 2.00000
8 -27.5877 2.00000
9 -27.4880 2.00000
10 -27.3818 2.00000
11 -27.2351 2.00000
12 -27.1704 2.00000
13 -27.0379 2.00000
14 -26.9792 2.00000
15 -26.8939 2.00000
16 -26.4864 2.00000
17 -26.4197 2.00000
18 -26.3128 2.00000
19 -26.2166 2.00000
20 -26.1012 2.00000
21 -26.0255 2.00000
22 -25.9927 2.00000
23 -25.9801 2.00000
24 -25.8987 2.00000
25 -25.8798 2.00000
26 -25.7716 2.00000
27 -25.7493 2.00000
28 -25.7213 2.00000
29 -25.6593 2.00000
30 -25.6220 2.00000
31 -25.5819 2.00000
32 -25.5543 2.00000
33 -25.5196 2.00000
34 -25.5009 2.00000
35 -25.3220 2.00000
36 -25.0838 2.00000
37 -22.5852 2.00000
38 -22.3884 2.00000
39 -15.8330 2.00000
40 -15.7181 2.00000
41 -15.5364 2.00000
42 -15.1729 2.00000
43 -14.7984 2.00000
44 -14.5070 2.00000
45 -14.2145 2.00000
46 -13.8483 2.00000
47 -13.5082 2.00000
48 -13.0837 2.00000
49 -12.6924 2.00000
50 -12.5961 2.00000
51 -12.1643 2.00000
52 -11.8211 2.00000
53 -11.5010 2.00000
54 -11.4021 2.00000
55 -11.1573 2.00000
56 -10.9973 2.00000
57 -10.8201 2.00000
58 -10.7185 2.00000
59 -10.5535 2.00000
60 -10.3829 2.00000
61 -10.3525 2.00000
62 -10.3287 2.00000
63 -10.1532 2.00000
64 -10.0989 2.00000
65 -10.0271 2.00000
66 -9.9694 2.00000
67 -9.8864 2.00000
68 -9.8134 2.00000
69 -9.7589 2.00000
70 -9.7001 2.00000
71 -9.6883 2.00000
72 -9.6013 2.00000
73 -9.5591 2.00000
74 -9.4746 2.00000
75 -9.3568 2.00000
76 -9.3435 2.00000
77 -9.2719 2.00000
78 -9.1737 2.00000
79 -9.1454 2.00000
80 -9.1326 2.00000
81 -9.1045 2.00000
82 -9.0436 2.00000
83 -8.9583 2.00000
84 -8.8417 2.00000
85 -8.7931 2.00000
86 -8.7380 2.00000
87 -8.6536 2.00000
88 -8.5790 2.00000
89 -8.4924 2.00000
90 -8.2701 2.00000
91 -8.2089 2.00000
92 -8.2039 2.00000
93 -7.8489 2.00000
94 -7.2047 2.00000
95 -7.1074 2.00000
96 -7.0053 2.00000
97 -6.8073 2.00000
98 -6.7460 2.00000
99 -6.5964 2.00000
100 -6.5796 2.00000
101 -6.4808 2.00000
102 -6.4333 2.00000
103 -6.4084 2.00000
104 -6.3605 2.00000
105 -6.2679 2.00000
106 -6.2368 2.00000
107 -6.1760 2.00000
108 -6.0902 2.00000
109 -6.0077 2.00000
110 -5.9935 2.00000
111 -5.9595 2.00000
112 -5.9577 2.00000
113 -5.8917 2.00000
114 -5.8315 2.00000
115 -5.7567 2.00000
116 -5.7425 2.00000
117 -5.7038 2.00000
118 -5.6613 2.00000
119 -5.6367 2.00000
120 -5.5856 2.00000
121 -5.5801 2.00000
122 -5.5338 2.00000
123 -5.4967 2.00000
124 -5.4585 2.00000
125 -5.4265 2.00000
126 -5.3576 2.00000
127 -5.2967 2.00000
128 -5.2664 2.00000
129 -5.2504 2.00000
130 -5.2338 2.00000
131 -5.1878 2.00000
132 -5.1397 2.00000
133 -5.1242 2.00000
134 -5.0863 2.00000
135 -5.0417 2.00000
136 -4.9989 2.00000
137 -4.9388 2.00000
138 -4.8760 2.00000
139 -4.8539 2.00000
140 -4.8214 2.00000
141 -4.8021 2.00000
142 -4.7417 2.00000
143 -4.7308 2.00000
144 -4.7024 2.00000
145 -4.6827 2.00000
146 -4.6671 2.00000
147 -4.6398 2.00000
148 -4.6119 2.00000
149 -4.5390 2.00000
150 -4.5093 2.00000
151 -4.4185 2.00000
152 -4.3657 2.00000
153 -4.3203 2.00000
154 -4.2843 2.00000
155 -4.2658 2.00000
156 -4.2465 2.00000
157 -4.2191 2.00000
158 -4.1006 2.00000
159 -4.0141 2.00000
160 -3.9628 2.00000
161 -3.9455 2.00000
162 -3.7711 2.00000
163 -3.5646 2.00000
164 -3.4768 2.00000
165 -3.2560 2.00000
166 -3.1200 2.00000
167 -2.8382 2.00077
168 -2.8074 2.00162
169 -2.4700 2.01987
170 3.4895 0.00000
171 3.7190 0.00000
172 4.0431 0.00000
173 4.2209 0.00000
174 4.5202 0.00000
175 4.5651 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1064.59113 -2533.27247 -5159.74512 100.47701 307.93035 -228.49011
Hartree 7312.78637 6054.25594 3589.59754 152.49013 146.78093 -189.79967
E(xc) -1776.10388 -1776.30371 -1776.37137 -0.33294 0.83130 -0.28048
Local -11440.65197 -8733.43748 -3640.24833 -265.97398 -401.74514 428.03662
n-local -1554.87166 -1552.08411 -1551.15141 -1.60030 2.50340 1.90317
augment 645.17146 649.41238 648.28754 1.70928 -7.23810 -1.68872
Kinetic 7261.01146 7259.20295 7253.65474 16.62008 -46.20922 -10.00969
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.3678459 -26.3449884 -30.0949169 3.3892613 2.8535369 -0.3288834
in kB -24.6569657 -57.1425299 -65.2761604 7.3513399 6.1893486 -0.7133511
external PRESSURE = -49.0252187 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.164E+03 -.825E+02 0.408E+03 -.205E+03 0.103E+03 -.439E+03 0.408E+02 -.209E+02 0.311E+02 0.523E-02 -.148E-02 0.674E-03
0.346E+03 0.254E+03 -.350E+03 -.382E+03 -.283E+03 0.377E+03 0.360E+02 0.296E+02 -.275E+02 0.983E-03 0.442E-03 -.881E-03
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0.102E+03 -.203E+03 -.485E+03 -.110E+03 0.224E+03 0.535E+03 0.876E+01 -.202E+02 -.505E+02 0.837E-03 -.152E-02 -.111E-02
0.205E+03 0.138E+03 -.151E+03 -.254E+03 -.158E+03 0.132E+03 0.493E+02 0.207E+02 0.185E+02 -.343E-02 -.122E-02 0.209E-03
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0.264E+03 -.174E+03 -.153E+03 -.288E+03 0.207E+03 0.192E+03 0.238E+02 -.320E+02 -.387E+02 -.620E-03 0.101E-02 0.124E-03
0.402E+03 -.599E+02 0.452E+03 -.432E+03 0.674E+02 -.499E+03 0.300E+02 -.761E+01 0.472E+02 -.197E-02 0.185E-02 -.801E-03
0.571E+02 0.219E+03 0.265E+03 -.640E+02 -.257E+03 -.304E+03 0.687E+01 0.375E+02 0.386E+02 0.236E-02 -.194E-02 -.196E-02
0.437E+03 -.144E+03 0.898E+02 -.486E+03 0.164E+03 -.756E+02 0.490E+02 -.194E+02 -.144E+02 -.272E-03 -.227E-02 -.735E-03
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0.147E+03 -.110E+03 0.119E+02 -.163E+03 0.142E+03 0.270E+02 0.161E+02 -.317E+02 -.390E+02 0.415E-02 -.166E-02 -.224E-02
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0.421E+02 -.507E+00 -.260E+02 -.479E+02 -.237E+01 0.264E+02 0.573E+01 0.274E+01 -.461E+00 0.457E-03 -.143E-03 0.213E-03
-.460E+02 -.389E+02 0.225E+02 0.494E+02 0.436E+02 -.249E+02 -.339E+01 -.458E+01 0.230E+01 0.526E-03 -.162E-03 -.201E-03
-----------------------------------------------------------------------------------------------
0.287E+02 -.538E+02 0.285E+02 0.924E-13 -.284E-13 0.316E-12 -.287E+02 0.538E+02 -.285E+02 0.314E-01 -.118E-01 0.102E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.40518 5.12912 7.40942 -0.267692 -0.199735 0.054664
2.21400 6.05719 7.90164 0.194719 0.097459 -0.196450
2.58059 5.84593 1.25011 0.208082 -0.034079 0.318479
2.38998 4.23109 5.12278 0.056969 0.443850 0.324516
3.49787 4.02035 6.18197 0.212145 0.144769 -0.181272
4.11958 1.56386 6.21632 0.367640 0.038959 0.014818
0.68189 2.71922 6.72497 0.240454 0.052223 -0.043341
1.16937 3.24798 5.24978 -0.455633 0.637786 0.125512
7.83738 3.57675 8.58131 -0.095409 -0.167477 -0.048522
8.29320 2.55489 7.43651 -0.569981 -0.311287 0.007510
7.38120 6.18975 7.47571 -0.106085 0.049135 0.175238
7.03062 4.91121 8.34657 -0.053270 0.015779 0.072864
6.79349 6.46538 4.69447 -0.004787 -0.061900 0.183556
7.54290 5.85180 5.94151 0.229293 -0.330856 -0.030627
8.48499 8.33652 4.07019 -0.282019 -0.268611 -0.172797
7.02257 7.92294 4.27173 0.056304 0.127865 0.250743
7.98614 1.24547 2.25310 -0.072722 -0.311697 0.204267
8.71051 0.68731 3.48667 -0.414472 -0.090835 -0.283656
3.73602 4.39341 8.50925 -0.044441 0.057551 -0.025010
4.33539 6.07492 7.12728 0.090364 -0.125573 -0.063583
2.12579 7.16526 7.11055 -0.080535 -0.134338 0.039851
1.94557 4.65914 1.09516 0.018541 -0.047011 0.262238
1.92534 6.51984 2.21373 0.216436 0.172001 -0.005681
3.84083 5.61319 1.70666 -0.106725 0.092171 0.075570
2.92254 4.02278 3.88628 -0.179432 -0.107524 -0.078608
2.01983 5.54284 5.14975 0.222530 -0.163910 -0.022086
4.66492 4.27894 5.52847 -0.047154 -0.223552 0.232943
4.79438 1.75310 5.06559 0.088084 0.250130 0.066293
3.22522 0.58620 5.98260 0.087270 0.001017 0.095351
4.95127 1.09503 7.18059 -0.036094 0.153899 -0.147163
1.16649 1.46857 6.78751 0.115877 -0.134446 0.089572
1.37801 3.50634 7.61156 -0.049517 0.061100 0.191894
1.69641 2.17980 4.65564 0.144756 -0.643776 -0.276843
0.17273 3.77078 4.48354 0.207220 -0.084315 -0.083102
6.91739 2.82479 0.24291 -0.046658 0.362535 -0.091657
8.86964 3.80088 0.38950 -0.076722 0.132142 0.093932
8.43897 1.41055 8.18735 0.183040 0.157242 -0.255091
7.27796 2.30085 6.57753 0.201457 0.109923 0.213228
6.41526 7.10580 7.70270 0.035775 0.120951 -0.075531
-0.50246 6.72361 7.96584 -0.020959 0.033397 -0.015548
6.84244 5.41765 0.56716 -0.064387 -0.049800 -0.049251
5.87208 4.42628 7.86118 0.145133 0.002728 0.079698
7.16082 5.64460 3.66353 -0.210665 0.063598 -0.062576
5.45925 6.40412 4.87086 -0.246606 -0.116765 -0.104961
7.23768 4.51567 5.83706 0.054890 0.283256 -0.061812
-0.16547 5.97185 5.71379 -0.116832 -0.099466 -0.109195
0.05112 8.34867 5.29656 0.172084 0.070996 0.090369
0.05908 7.42860 3.27923 -0.148732 -0.190454 -0.036075
6.46632 8.69583 5.24758 0.058600 0.169289 0.092780
6.32272 8.09856 3.11873 -0.035407 -0.028988 -0.060348
7.83628 0.27045 1.31102 -0.018716 -0.155039 -0.020512
6.76704 1.71129 2.63839 -0.328691 0.055334 -0.194072
0.99179 0.69047 3.17015 0.296119 0.038868 -0.366606
8.36219 1.51960 4.51875 0.289503 0.092362 -0.120029
2.61135 6.59881 0.11625 0.049754 0.071661 -0.039172
3.53138 2.72126 6.72902 -0.030872 -0.041699 0.015612
1.24552 5.58147 7.97855 -0.050560 -0.134913 -0.003405
8.59292 2.06285 1.84730 0.018735 0.098071 -0.046913
-----------------------------------------------------------------------------------
total drift: -0.002671 -0.002816 0.001271
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -318.9633270480 eV
energy without entropy= -318.9758660142 energy(sigma->0) = -318.96750670
d Force = 0.9969530E-03[-0.559E-04, 0.205E-02] d Energy = 0.9293521E-03 0.676E-04
d Force = 0.9421401E+01[ 0.940E+01, 0.944E+01] d Ewald = 0.9421398E+01 0.288E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3089861E+00 (-0.1994898E+02)
number of electron 338.0000018 magnetization
augmentation part 48.3851810 magnetization
free energy = -0.318654341253E+03 energy without entropy= -0.318666524547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4104166E+00 (-0.4894913E+00)
number of electron 338.0000017 magnetization
augmentation part 48.4276932 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
0.8493
free energy = -0.319064757818E+03 energy without entropy= -0.319076868251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.3620345E-02 (-0.7606748E-02)
number of electron 338.0000017 magnetization
augmentation part 48.3966379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4610
1.0208 1.9012
free energy = -0.319061137473E+03 energy without entropy= -0.319073284287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.6934069E-02 (-0.7294445E-02)
number of electron 338.0000017 magnetization
augmentation part 48.3798244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.2695 0.8578 0.6923
free energy = -0.319068071541E+03 energy without entropy= -0.319080231977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 5) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.2086583E-03 (-0.1180072E-02)
number of electron 338.0000017 magnetization
augmentation part 48.3824793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3014
2.4506 0.9320 0.9320 0.8909
free energy = -0.319067862883E+03 energy without entropy= -0.319079996382E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 6) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.1029249E-02 (-0.6652479E-03)
number of electron 338.0000017 magnetization
augmentation part 48.3837144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2874
2.4481 1.0150 1.0150 0.9795 0.9795
free energy = -0.319066833633E+03 energy without entropy= -0.319078952517E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1372001E-04 (-0.1251861E-03)
number of electron 338.0000017 magnetization
augmentation part 48.3870652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.4687 1.0212 1.0212 1.1403 1.1403 0.8077
free energy = -0.319066847353E+03 energy without entropy= -0.319078955128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 60( 8) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.6809852E-05 (-0.6114474E-05)
number of electron 338.0000017 magnetization
augmentation part 48.3870652 magnetization
free energy = -0.319066840544E+03 energy without entropy= -0.319078946378E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3867 2 -57.5688 3 -60.4334 4 -58.7095 5 -58.5180
6 -60.7484 7 -59.1499 8 -58.9952 9 -59.0680 10 -59.1138
11 -59.1462 12 -58.9789 13 -58.9116 14 -59.1110 15 -58.6660
16 -58.7536 17 -57.8056 18 -58.4165 19 -81.3092 20 -81.3145
21 -80.9598 22 -81.3690 23 -81.4102 24 -81.1500 25 -81.4973
26 -81.7960 27 -81.5222 28 -81.6303 29 -81.3060 30 -81.4104
31 -81.7588 32 -82.2851 33 -81.6937 34 -81.8789 35 -81.6870
36 -82.0633 37 -81.6611 38 -81.8853 39 -81.8830 40 -82.0624
41 -81.6714 42 -81.8677 43 -81.7019 44 -81.7051 45 -82.1058
46 -82.0801 47 -81.5178 48 -81.7554 49 -81.6753 50 -81.6856
51 -81.0859 52 -80.9756 53 -81.5300 54 -81.6069 55 -77.1465
56 -77.5842 57 -38.2354 58 -38.0645
E-fermi : -2.2705 XC(G=0): -7.9359 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3616 2.00000
2 -28.2358 2.00000
3 -28.1257 2.00000
4 -28.0139 2.00000
5 -28.0067 2.00000
6 -27.8094 2.00000
7 -27.7219 2.00000
8 -27.6086 2.00000
9 -27.4967 2.00000
10 -27.3554 2.00000
11 -27.2732 2.00000
12 -27.2152 2.00000
13 -27.0126 2.00000
14 -26.9323 2.00000
15 -26.8958 2.00000
16 -26.5027 2.00000
17 -26.4592 2.00000
18 -26.3055 2.00000
19 -26.2507 2.00000
20 -26.0404 2.00000
21 -25.9974 2.00000
22 -25.9689 2.00000
23 -25.9556 2.00000
24 -25.9256 2.00000
25 -25.8589 2.00000
26 -25.8201 2.00000
27 -25.7899 2.00000
28 -25.7348 2.00000
29 -25.6858 2.00000
30 -25.6130 2.00000
31 -25.5649 2.00000
32 -25.5333 2.00000
33 -25.4879 2.00000
34 -25.4226 2.00000
35 -25.3987 2.00000
36 -25.0629 2.00000
37 -22.6436 2.00000
38 -22.2270 2.00000
39 -15.8457 2.00000
40 -15.7117 2.00000
41 -15.5164 2.00000
42 -15.1869 2.00000
43 -14.8078 2.00000
44 -14.5114 2.00000
45 -14.1590 2.00000
46 -13.8762 2.00000
47 -13.4980 2.00000
48 -13.0632 2.00000
49 -12.7114 2.00000
50 -12.5543 2.00000
51 -12.1685 2.00000
52 -11.8225 2.00000
53 -11.5347 2.00000
54 -11.3126 2.00000
55 -11.1225 2.00000
56 -11.0706 2.00000
57 -10.8300 2.00000
58 -10.7065 2.00000
59 -10.5097 2.00000
60 -10.4526 2.00000
61 -10.3027 2.00000
62 -10.2007 2.00000
63 -10.1432 2.00000
64 -10.0940 2.00000
65 -10.0539 2.00000
66 -9.9763 2.00000
67 -9.9282 2.00000
68 -9.7944 2.00000
69 -9.7519 2.00000
70 -9.7376 2.00000
71 -9.6918 2.00000
72 -9.5924 2.00000
73 -9.5805 2.00000
74 -9.4776 2.00000
75 -9.3488 2.00000
76 -9.3347 2.00000
77 -9.2959 2.00000
78 -9.2186 2.00000
79 -9.1466 2.00000
80 -9.0979 2.00000
81 -9.0787 2.00000
82 -9.0169 2.00000
83 -8.9384 2.00000
84 -8.8240 2.00000
85 -8.7985 2.00000
86 -8.7133 2.00000
87 -8.7080 2.00000
88 -8.5179 2.00000
89 -8.4928 2.00000
90 -8.2512 2.00000
91 -8.1896 2.00000
92 -8.1281 2.00000
93 -7.8782 2.00000
94 -7.2388 2.00000
95 -7.0990 2.00000
96 -6.9822 2.00000
97 -6.8233 2.00000
98 -6.7699 2.00000
99 -6.6315 2.00000
100 -6.5476 2.00000
101 -6.4697 2.00000
102 -6.4406 2.00000
103 -6.4318 2.00000
104 -6.3673 2.00000
105 -6.2912 2.00000
106 -6.2670 2.00000
107 -6.1724 2.00000
108 -6.0998 2.00000
109 -6.0511 2.00000
110 -6.0165 2.00000
111 -5.9326 2.00000
112 -5.8841 2.00000
113 -5.8723 2.00000
114 -5.8610 2.00000
115 -5.8051 2.00000
116 -5.7400 2.00000
117 -5.7212 2.00000
118 -5.6625 2.00000
119 -5.6094 2.00000
120 -5.5930 2.00000
121 -5.5351 2.00000
122 -5.5179 2.00000
123 -5.5051 2.00000
124 -5.4771 2.00000
125 -5.4459 2.00000
126 -5.4185 2.00000
127 -5.2811 2.00000
128 -5.2705 2.00000
129 -5.2093 2.00000
130 -5.1916 2.00000
131 -5.1597 2.00000
132 -5.1336 2.00000
133 -5.0995 2.00000
134 -5.0490 2.00000
135 -5.0361 2.00000
136 -4.9697 2.00000
137 -4.9518 2.00000
138 -4.9271 2.00000
139 -4.8765 2.00000
140 -4.8536 2.00000
141 -4.7977 2.00000
142 -4.7796 2.00000
143 -4.7580 2.00000
144 -4.7243 2.00000
145 -4.6767 2.00000
146 -4.6570 2.00000
147 -4.6510 2.00000
148 -4.5836 2.00000
149 -4.5432 2.00000
150 -4.4550 2.00000
151 -4.3666 2.00000
152 -4.3302 2.00000
153 -4.3040 2.00000
154 -4.2757 2.00000
155 -4.2467 2.00000
156 -4.2305 2.00000
157 -4.1983 2.00000
158 -4.1128 2.00000
159 -4.0702 2.00000
160 -4.0300 2.00000
161 -3.9075 2.00000
162 -3.7903 2.00000
163 -3.5636 2.00000
164 -3.4523 2.00000
165 -3.2138 2.00000
166 -3.1131 2.00000
167 -2.8459 2.00037
168 -2.8163 2.00078
169 -2.4387 1.99970
170 3.4790 0.00000
171 3.7893 0.00000
172 4.0707 0.00000
173 4.2130 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.204 13.570 0.001 0.005 0.009 -0.003 -0.015 -0.028
13.570 18.045 0.001 0.006 0.012 -0.004 -0.019 -0.037
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0.009 0.012 -0.006 -0.001 -4.365 0.012 0.002 8.558
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-0.015 -0.019 -0.017 8.566 0.002 0.033 -18.932 -0.005
-0.028 -0.037 0.012 0.002 8.558 -0.024 -0.005 -18.915
total augmentation occupancy for first ion, spin component: 1
6.901 -3.180 0.152 0.291 0.350 0.029 0.060 0.080
-3.180 1.698 -0.104 -0.254 -0.359 -0.018 -0.040 -0.056
0.152 -0.104 1.426 0.081 -0.097 0.132 -0.013 0.004
0.291 -0.254 0.081 1.369 -0.060 -0.013 0.124 -0.005
0.350 -0.359 -0.097 -0.060 1.416 0.004 -0.005 0.117
0.029 -0.018 0.132 -0.013 0.004 0.016 -0.004 0.002
0.060 -0.040 -0.013 0.124 -0.005 -0.004 0.014 -0.001
0.080 -0.056 0.004 -0.005 0.117 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1116.22234 -2572.41031 -5157.58401 84.94686 326.59017 -226.80971
Hartree 7262.23078 6020.77898 3585.40896 143.25354 162.84740 -191.70012
E(xc) -1775.95989 -1776.18120 -1776.19582 -0.35100 0.83401 -0.25608
Local -11339.08167 -8662.43627 -3636.47138 -241.76430 -436.35153 429.07462
n-local -1554.71000 -1551.92277 -1551.02911 -1.55658 2.73221 1.78866
augment 645.22038 649.57946 648.08804 1.66668 -7.29136 -1.73913
Kinetic 7260.54935 7259.76049 7250.62989 17.07327 -47.14996 -10.44422
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.0918769 -26.9501171 -31.2719154 3.2684677 2.2109410 -0.0859896
in kB -26.2273958 -58.4550598 -67.8290814 7.0893374 4.7955520 -0.1865123
external PRESSURE = -50.8371790 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.752E+02 -.270E+02 -.143E+02 -.849E+02 0.262E+02 0.927E+01 0.984E+01 0.860E+00 0.519E+01 0.249E-02 -.861E-03 -.141E-02
0.603E+02 -.457E+02 -.742E+02 -.645E+02 0.358E+02 0.732E+02 0.415E+01 0.984E+01 0.112E+01 -.226E-02 -.150E-02 0.947E-04
-.384E+02 -.898E+02 -.473E+02 0.387E+02 0.900E+02 0.450E+02 -.259E+00 -.593E+00 0.190E+01 -.700E-03 0.548E-03 -.295E-02
-.266E+02 0.151E+02 0.559E+02 0.263E+02 -.216E+02 -.488E+02 0.284E+00 0.648E+01 -.702E+01 -.142E-02 0.326E-02 0.136E-02
0.310E+02 -.659E+01 -.874E+01 -.379E+02 0.121E+02 0.101E+02 0.702E+01 -.522E+01 -.142E+01 0.371E-02 0.485E-03 -.890E-03
-.435E+00 0.892E+02 -.332E+02 -.111E+00 -.883E+02 0.331E+02 0.550E+00 -.107E+01 -.127E-01 0.557E-02 0.400E-02 0.348E-02
0.537E+02 0.196E+02 -.496E+01 -.619E+02 -.169E+02 -.179E+01 0.838E+01 -.295E+01 0.672E+01 -.712E-02 0.256E-02 0.138E-02
-.127E+02 -.171E+02 0.685E+01 0.162E+02 0.211E+02 0.135E+01 -.341E+01 -.422E+01 -.848E+01 -.528E-02 0.471E-02 0.389E-02
-.610E+01 -.111E+01 -.391E+02 0.512E+01 0.422E+01 0.295E+02 0.851E+00 -.295E+01 0.973E+01 -.306E-02 -.852E-03 -.290E-02
-.280E+02 0.818E+01 -.574E+02 0.331E+02 -.207E+00 0.581E+02 -.518E+01 -.804E+01 -.789E+00 -.550E-02 0.724E-04 -.106E-02
0.718E+01 -.558E+02 -.630E+02 -.850E+01 0.471E+02 0.590E+02 0.109E+01 0.848E+01 0.417E+01 -.317E-04 -.263E-02 -.258E-02
-.640E+02 -.434E+02 -.972E+02 0.730E+02 0.440E+02 0.926E+02 -.889E+01 -.484E+00 0.470E+01 0.180E-03 -.160E-02 -.242E-02
0.273E+02 -.486E+02 0.539E+02 -.215E+02 0.544E+02 -.493E+02 -.584E+01 -.580E+01 -.450E+01 0.345E-02 -.405E-02 0.419E-03
0.675E+02 -.113E+03 -.758E+01 -.743E+02 0.122E+03 0.958E+01 0.694E+01 -.814E+01 -.199E+01 -.522E-03 -.374E-02 -.857E-03
0.118E+02 -.239E+02 0.919E+02 -.188E+02 0.299E+02 -.941E+02 0.688E+01 -.591E+01 0.240E+01 -.335E-02 -.368E-02 -.167E-02
0.393E+02 -.200E+01 0.744E+02 -.318E+02 -.343E+01 -.732E+02 -.762E+01 0.551E+01 -.866E+00 0.166E-02 -.441E-02 0.412E-03
-.542E+02 -.753E+02 0.104E+03 0.628E+02 0.807E+02 -.102E+03 -.887E+01 -.533E+01 -.158E+01 -.374E-02 -.242E-02 -.175E-02
-.253E+01 0.120E+02 0.158E+03 -.477E+01 -.173E+02 -.164E+03 0.715E+01 0.521E+01 0.564E+01 -.814E-02 -.425E-02 -.552E-03
-.799E+02 0.266E+03 -.432E+03 0.946E+02 -.295E+03 0.475E+03 -.148E+02 0.291E+02 -.435E+02 0.878E-02 0.325E-02 0.687E-02
-.754E+02 -.412E+03 -.329E+02 0.112E+03 0.450E+03 0.213E+02 -.365E+02 -.387E+02 0.116E+02 0.136E-02 -.125E-01 -.348E-02
-.264E+02 -.423E+03 0.150E+02 0.228E+02 0.468E+03 -.469E+02 0.348E+01 -.455E+02 0.318E+02 -.445E-02 -.109E-01 0.300E-02
0.822E+02 0.312E+03 -.151E+03 -.107E+03 -.360E+03 0.147E+03 0.250E+02 0.478E+02 0.419E+01 -.524E-02 0.211E-01 0.171E-01
0.125E+02 -.308E+03 -.136E+03 -.408E+02 0.339E+03 0.177E+03 0.285E+02 -.299E+02 -.413E+02 -.908E-02 0.183E-01 0.220E-01
-.360E+03 -.514E+02 -.178E+03 0.412E+03 0.420E+02 0.196E+03 -.519E+02 0.938E+01 -.180E+02 0.652E-02 0.108E-01 0.120E-01
-.212E+03 0.884E+02 0.524E+03 0.235E+03 -.953E+02 -.574E+03 -.227E+02 0.671E+01 0.501E+02 0.476E-02 0.159E-01 0.882E-02
-.496E+02 -.378E+03 0.192E+03 0.341E+02 0.433E+03 -.193E+03 0.156E+02 -.544E+02 0.174E+01 -.776E-02 -.907E-02 -.105E-02
-.189E+03 0.126E+02 0.318E+03 0.237E+03 -.178E+01 -.346E+03 -.475E+02 -.110E+02 0.274E+02 0.836E-02 -.201E-02 0.474E-02
-.102E+03 0.923E+02 0.470E+03 0.131E+03 -.851E+02 -.521E+03 -.290E+02 -.689E+01 0.503E+02 0.191E-01 0.122E-01 0.101E-01
0.876E+02 0.398E+03 0.532E+02 -.124E+03 -.440E+03 -.625E+02 0.370E+02 0.424E+02 0.945E+01 0.199E-01 0.365E-02 0.111E-01
-.871E+02 0.263E+03 -.445E+03 0.122E+03 -.283E+03 0.486E+03 -.351E+02 0.199E+02 -.404E+02 0.253E-01 0.112E-01 -.233E-02
-.156E+03 0.437E+03 -.231E+03 0.178E+03 -.490E+03 0.234E+03 -.218E+02 0.535E+02 -.294E+01 -.374E-03 0.259E-03 0.632E-02
-.132E+03 0.571E+01 -.344E+03 0.159E+03 0.210E+02 0.380E+03 -.264E+02 -.265E+02 -.361E+02 -.107E-01 -.652E-03 -.593E-02
-.239E+03 0.275E+03 0.359E+03 0.259E+03 -.320E+03 -.385E+03 -.205E+02 0.454E+02 0.261E+02 -.113E-01 -.475E-02 0.740E-03
0.166E+03 -.807E+02 0.407E+03 -.207E+03 0.102E+03 -.439E+03 0.411E+02 -.209E+02 0.321E+02 -.106E-01 0.951E-02 0.493E-02
0.343E+03 0.255E+03 -.354E+03 -.379E+03 -.284E+03 0.383E+03 0.366E+02 0.286E+02 -.281E+02 0.407E-02 0.906E-02 -.969E-02
-.205E+03 -.195E+01 -.391E+03 0.247E+03 0.122E+02 0.426E+03 -.419E+02 -.102E+02 -.353E+02 -.849E-02 0.592E-02 -.978E-02
-.557E+02 0.434E+03 -.295E+03 0.603E+02 -.480E+03 0.324E+03 -.452E+01 0.466E+02 -.288E+02 -.840E-02 0.127E-02 -.206E-02
0.247E+03 0.196E+03 0.101E+03 -.290E+03 -.208E+03 -.138E+03 0.427E+02 0.122E+02 0.372E+02 0.565E-02 0.416E-02 -.841E-03
0.237E+03 -.438E+03 -.261E+03 -.278E+03 0.478E+03 0.272E+03 0.406E+02 -.397E+02 -.107E+02 0.617E-02 0.244E-02 -.106E-02
-.219E+03 -.316E+03 -.318E+03 0.263E+03 0.340E+03 0.338E+03 -.447E+02 -.243E+02 -.203E+02 -.879E-02 -.105E-02 -.305E-02
0.101E+03 -.200E+03 -.484E+03 -.110E+03 0.220E+03 0.535E+03 0.861E+01 -.199E+02 -.505E+02 0.502E-02 -.578E-02 -.525E-02
0.209E+03 0.137E+03 -.150E+03 -.259E+03 -.158E+03 0.132E+03 0.499E+02 0.207E+02 0.181E+02 0.117E-01 -.287E-02 -.244E-02
0.452E+02 0.220E+03 0.481E+03 -.320E+02 -.254E+03 -.523E+03 -.133E+02 0.331E+02 0.424E+02 -.428E-02 0.170E-02 0.558E-02
0.398E+03 -.119E+03 0.193E+03 -.455E+03 0.116E+03 -.186E+03 0.569E+02 0.309E+01 -.641E+01 -.213E-02 -.451E-02 -.325E-02
0.109E+03 0.230E+03 0.171E+03 -.123E+03 -.283E+03 -.178E+03 0.137E+02 0.528E+02 0.734E+01 -.799E-02 0.173E-02 -.347E-02
-.245E+03 -.110E+03 0.640E+02 0.300E+03 0.116E+03 -.743E+02 -.548E+02 -.605E+01 0.101E+02 -.137E-01 -.594E-02 -.158E-02
-.250E+03 -.263E+02 -.236E+03 0.276E+03 0.270E+02 0.283E+03 -.260E+02 -.643E+00 -.472E+02 -.366E-02 -.989E-02 -.905E-02
-.205E+03 0.154E+03 0.356E+03 0.233E+03 -.193E+03 -.390E+03 -.280E+02 0.387E+02 0.340E+02 -.112E-01 -.128E-01 -.825E-02
0.256E+03 -.172E+03 -.157E+03 -.280E+03 0.204E+03 0.196E+03 0.234E+02 -.319E+02 -.387E+02 0.107E-01 -.915E-03 0.490E-02
0.403E+03 -.590E+02 0.445E+03 -.433E+03 0.667E+02 -.492E+03 0.302E+02 -.770E+01 0.467E+02 0.680E-02 -.365E-02 -.137E-03
0.615E+02 0.211E+03 0.271E+03 -.686E+02 -.249E+03 -.310E+03 0.714E+01 0.380E+02 0.382E+02 -.102E-01 -.185E-01 -.106E-01
0.436E+03 -.150E+03 0.943E+02 -.484E+03 0.170E+03 -.799E+02 0.484E+02 -.191E+02 -.147E+02 -.226E-02 -.592E-02 -.183E-02
-.490E+03 0.355E+02 0.370E+03 0.543E+03 -.348E+02 -.384E+03 -.536E+02 -.746E+00 0.129E+02 -.160E-01 -.763E-02 -.120E-01
0.142E+03 -.115E+03 0.106E+02 -.157E+03 0.147E+03 0.280E+02 0.156E+02 -.316E+02 -.388E+02 -.811E-02 -.400E-02 -.740E-02
-.655E+02 -.425E+03 -.115E+03 0.766E+02 0.468E+03 0.112E+03 -.110E+02 -.430E+02 0.336E+01 -.618E-02 0.255E-02 0.104E-01
-.275E+01 0.163E+03 -.250E+03 -.145E+02 -.166E+03 0.288E+03 0.171E+02 0.383E+01 -.377E+02 0.920E-02 -.560E-03 0.111E-02
0.416E+02 0.136E+00 -.262E+02 -.473E+02 -.294E+01 0.266E+02 0.566E+01 0.276E+01 -.466E+00 -.952E-03 -.169E-03 -.259E-03
-.444E+02 -.391E+02 0.224E+02 0.475E+02 0.436E+02 -.247E+02 -.323E+01 -.455E+01 0.235E+01 -.205E-02 -.210E-03 -.102E-02
-----------------------------------------------------------------------------------------------
0.270E+02 -.471E+02 0.277E+02 0.711E-13 -.824E-12 -.817E-13 -.269E+02 0.471E+02 -.277E+02 -.447E-01 -.364E-02 0.158E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39090 5.12024 7.42039 0.165372 0.020221 0.210001
2.21439 6.06152 7.91570 -0.036145 -0.127349 0.062815
2.58185 5.87603 1.29286 0.082638 -0.357191 -0.312866
2.39187 4.23112 5.12751 0.059797 -0.090680 0.176399
3.49848 4.00738 6.18754 0.048662 0.266080 -0.024407
4.14420 1.56832 6.21849 0.009562 -0.195002 -0.080977
0.69272 2.71623 6.72267 0.137757 -0.264500 -0.025958
1.16462 3.25274 5.24974 0.015319 -0.265905 -0.269954
7.84650 3.57418 8.56849 -0.135050 0.157792 0.119491
8.29515 2.54402 7.43453 -0.062693 -0.074363 -0.074636
7.38006 6.19834 7.47429 -0.223312 -0.148407 0.169992
7.03284 4.91194 8.33955 0.100401 0.122233 0.098356
6.77936 6.47006 4.69451 -0.065845 0.009833 0.146773
7.53214 5.84599 5.93906 0.191637 0.122428 0.010205
8.48629 8.32339 4.04852 -0.173126 0.112793 0.244683
7.02353 7.92529 4.26888 -0.180245 0.074867 0.312579
7.97095 1.21687 2.24029 -0.211040 0.038218 0.004185
8.70607 0.67608 3.46205 -0.153177 -0.028809 -0.025555
3.73596 4.40530 8.53400 -0.129514 0.005618 -0.203424
4.32409 6.06904 7.12339 0.044193 -0.220640 -0.030980
2.12998 7.16081 7.12080 -0.102455 -0.030699 -0.006456
1.93467 4.67977 1.15039 0.239051 0.218488 0.289043
1.93568 6.55927 2.24012 0.130659 0.308921 0.199374
3.84292 5.64715 1.73817 -0.081905 0.039229 0.058431
2.93027 4.03224 3.88837 -0.229213 -0.183372 -0.004653
2.01528 5.52901 5.15578 0.151358 0.227467 0.058984
4.65910 4.27374 5.53549 0.110533 -0.157938 0.214124
4.80404 1.76340 5.06789 0.190267 0.308005 -0.173383
3.25734 0.57367 5.99162 0.101597 0.099776 0.077031
4.98172 1.10815 7.16725 0.197129 0.065192 0.161669
1.19429 1.46332 6.79124 -0.106113 0.140622 0.069503
1.37761 3.50297 7.60747 0.095200 0.200407 0.283293
1.68847 2.15747 4.63963 -0.035777 0.242161 0.171461
0.17780 3.77048 4.48002 0.076494 -0.019664 -0.056619
6.92040 2.84512 0.23900 -0.041515 0.100582 -0.017447
8.87909 3.81133 0.37992 -0.147651 0.031789 -0.015681
8.44792 1.41027 8.18843 0.119788 -0.028342 -0.174932
7.29894 2.29717 6.56515 -0.062078 0.023010 0.115718
6.41487 7.11479 7.70496 0.016362 0.085363 -0.101365
-0.50576 6.72785 7.96625 0.044243 0.066472 -0.054467
6.84926 5.41211 0.56340 -0.037648 -0.031633 -0.020954
5.87449 4.42852 7.86526 -0.024929 -0.038266 -0.031588
7.14223 5.65546 3.66049 -0.169400 -0.060072 -0.125837
5.43867 6.41538 4.86104 -0.031134 -0.105060 -0.050869
7.21941 4.52281 5.83023 0.064398 -0.005467 -0.049717
-0.17358 5.96838 5.71415 -0.147004 -0.139888 -0.172655
0.07325 8.34345 5.27617 0.004406 0.045655 -0.152018
0.04813 7.42014 3.26138 -0.062030 -0.417005 -0.199200
6.47511 8.70040 5.25058 0.144601 0.156609 0.003436
6.31414 8.10466 3.11763 0.032330 -0.055865 0.074909
7.81579 0.23308 1.30906 -0.014943 -0.115550 -0.072004
6.74897 1.68204 2.63819 -0.195618 0.001323 -0.280051
0.99045 0.69187 3.13156 0.031577 -0.044732 -0.307971
8.36127 1.51311 4.49725 0.319852 -0.017766 -0.251983
2.60004 6.61259 0.13856 0.102247 -0.046104 -0.071306
3.54012 2.71132 6.73389 -0.102792 0.108550 0.062945
1.24571 5.57960 7.99298 0.001478 -0.051597 0.014666
8.56341 2.04446 1.81760 -0.066557 -0.077838 0.029842
-----------------------------------------------------------------------------------
total drift: 0.002974 0.004431 -0.006108
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.0668405436 eV
energy without entropy= -319.0789463780 energy(sigma->0) = -319.07087582
d Force = 0.1038332E+00[ 0.313E-01, 0.176E+00] d Energy = 0.1035135E+00 0.320E-03
d Force = 0.8860903E+02[ 0.871E+02, 0.901E+02] d Ewald = 0.8860793E+02 0.111E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.103513 1 .order -0.103833 -0.176414 -0.031252
(g-gl).g = 0.274E+00 g.g = 0.272E+00 gl.gl = 0.279E+00
g(Force) = 0.272E+00 g(Stress)= 0.000E+00 ortho =-0.716E-03
gamma = 0.98479
trial = 0.65081
opt step = 0.79321 (harmonic = 0.79092) maximal distance =0.06731817
next E = -319.070256 (d E = -0.10693)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1446101E-01 (-0.9567936E+00)
number of electron 338.0000016 magnetization
augmentation part 48.3845135 magnetization
free energy = -0.319052386344E+03 energy without entropy= -0.319064441002E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1756890E-01 (-0.2128536E-01)
number of electron 338.0000016 magnetization
augmentation part 48.3892223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8931
0.8931
free energy = -0.319069955246E+03 energy without entropy= -0.319081999569E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 3) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.4628903E-04 (-0.3239332E-03)
number of electron 338.0000016 magnetization
augmentation part 48.3866134 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5343
1.0386 2.0300
free energy = -0.319070001535E+03 energy without entropy= -0.319082051511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 4) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.4559557E-03 (-0.3345208E-03)
number of electron 338.0000016 magnetization
augmentation part 48.3849270 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.3211 0.9178 0.6270
free energy = -0.319070457491E+03 energy without entropy= -0.319082505794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.3278046E-04 (-0.5770886E-04)
number of electron 338.0000016 magnetization
augmentation part 48.3852427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2695
2.4438 0.9048 0.8647 0.8647
free energy = -0.319070424710E+03 energy without entropy= -0.319082469628E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 6) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.5523691E-04 (-0.2974750E-04)
number of electron 338.0000016 magnetization
augmentation part 48.3854590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.4516 0.9694 0.9694 0.9829 0.9829
free energy = -0.319070369473E+03 energy without entropy= -0.319082412887E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 61( 7) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.7654307E-06 (-0.6924419E-05)
number of electron 338.0000016 magnetization
augmentation part 48.3854590 magnetization
free energy = -0.319070368708E+03 energy without entropy= -0.319082409861E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3818 2 -57.5681 3 -60.4338 4 -58.7151 5 -58.5251
6 -60.7464 7 -59.1488 8 -58.9909 9 -59.0679 10 -59.1238
11 -59.1431 12 -58.9753 13 -58.9119 14 -59.1171 15 -58.6736
16 -58.7561 17 -57.8075 18 -58.4165 19 -81.3042 20 -81.2969
21 -80.9672 22 -81.3392 23 -81.4394 24 -81.1613 25 -81.4878
26 -81.8203 27 -81.5340 28 -81.6385 29 -81.2793 30 -81.4259
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.204 13.569 0.001 0.005 0.009 -0.003 -0.015 -0.028
13.569 18.044 0.001 0.006 0.012 -0.003 -0.019 -0.037
0.001 0.001 -4.369 0.009 -0.006 8.565 -0.017 0.012
0.005 0.006 0.009 -4.370 -0.001 -0.017 8.566 0.002
0.009 0.012 -0.006 -0.001 -4.365 0.012 0.002 8.557
-0.003 -0.003 8.565 -0.017 0.012 -18.928 0.033 -0.024
-0.015 -0.019 -0.017 8.566 0.002 0.033 -18.931 -0.005
-0.028 -0.037 0.012 0.002 8.557 -0.024 -0.005 -18.914
total augmentation occupancy for first ion, spin component: 1
6.878 -3.166 0.155 0.292 0.348 0.029 0.060 0.079
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0.155 -0.106 1.424 0.081 -0.098 0.132 -0.013 0.004
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0.079 -0.056 0.004 -0.005 0.116 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1126.99591 -2580.80437 -5157.40342 81.57609 330.72784 -226.32606
Hartree 7251.63792 6013.63259 3584.30855 141.27057 166.38171 -192.01583
E(xc) -1775.92437 -1776.15056 -1776.15375 -0.35478 0.83463 -0.25057
Local -11317.82116 -8647.21379 -3635.15256 -236.54636 -443.98022 429.08551
n-local -1554.66853 -1551.88482 -1550.99642 -1.54501 2.77981 1.76397
augment 645.23154 649.61859 648.04675 1.65776 -7.30480 -1.75050
Kinetic 7260.47392 7259.91353 7250.00362 17.17156 -47.35872 -10.54066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.1850888 -27.0073225 -31.4657306 3.2298248 2.0802560 -0.0341451
in kB -26.4295733 -58.5791389 -68.2494685 7.0055207 4.5120950 -0.0740611
external PRESSURE = -51.0860602 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.266E+02 -.457E+02 0.275E+02 0.945E-12 0.145E-11 0.917E-12 -.266E+02 0.457E+02 -.275E+02 -.192E-01 0.295E-02 0.724E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38777 5.11830 7.42279 0.259542 0.067478 0.244768
2.21447 6.06247 7.91878 -0.086491 -0.175342 0.118124
2.58212 5.88262 1.30221 0.058458 -0.428775 -0.450788
2.39229 4.23113 5.12854 0.062283 -0.209204 0.143007
3.49861 4.00454 6.18876 0.012623 0.291298 0.008823
4.14959 1.56930 6.21896 -0.071629 -0.247377 -0.103681
0.69508 2.71557 6.72216 0.116171 -0.333574 -0.023100
1.16358 3.25379 5.24973 0.111717 -0.448788 -0.347384
7.84850 3.57361 8.56569 -0.142808 0.228608 0.156778
8.29558 2.54165 7.43409 0.049525 -0.021694 -0.090781
7.37981 6.20022 7.47398 -0.249167 -0.191187 0.169388
7.03332 4.91210 8.33801 0.133782 0.146834 0.104267
6.77626 6.47109 4.69452 -0.079973 0.027111 0.138501
7.52978 5.84472 5.93853 0.184741 0.224948 0.019198
8.48658 8.32051 4.04377 -0.151081 0.198454 0.335506
7.02374 7.92581 4.26825 -0.231873 0.063977 0.325920
7.96763 1.21062 2.23749 -0.242252 0.115021 -0.041709
8.70510 0.67362 3.45666 -0.094051 -0.015695 0.030720
3.73595 4.40790 8.53942 -0.147009 -0.003898 -0.240640
4.32162 6.06775 7.12254 0.031830 -0.242732 -0.023747
2.13090 7.15983 7.12304 -0.107084 -0.007858 -0.016483
1.93229 4.68428 1.16248 0.283685 0.276271 0.298566
1.93794 6.56789 2.24590 0.109128 0.346993 0.251346
3.84338 5.65458 1.74506 -0.074019 0.028707 0.057905
2.93196 4.03431 3.88883 -0.239183 -0.198919 0.011850
2.01428 5.52598 5.15710 0.133858 0.317640 0.076800
4.65783 4.27261 5.53702 0.145324 -0.143745 0.209596
4.80616 1.76565 5.06840 0.212463 0.320826 -0.227182
3.26437 0.57092 5.99360 0.108799 0.123354 0.073781
4.98838 1.11102 7.16434 0.252225 0.045324 0.230866
1.20037 1.46217 6.79206 -0.152739 0.198503 0.064499
1.37753 3.50224 7.60658 0.127031 0.230736 0.303877
1.68674 2.15258 4.63613 -0.068051 0.416874 0.260337
0.17891 3.77041 4.47925 0.047010 -0.005226 -0.053510
6.92106 2.84957 0.23814 -0.039805 0.044672 -0.001173
8.88115 3.81362 0.37782 -0.162588 0.010614 -0.040057
8.44988 1.41021 8.18866 0.106596 -0.069974 -0.156633
7.30353 2.29636 6.56244 -0.120448 0.002471 0.090632
6.41479 7.11676 7.70545 0.012230 0.077930 -0.106523
-0.50648 6.72878 7.96634 0.058423 0.073678 -0.062672
6.85075 5.41090 0.56258 -0.030768 -0.028259 -0.016367
5.87502 4.42901 7.86615 -0.061817 -0.046407 -0.055414
7.13816 5.65783 3.65982 -0.161481 -0.086598 -0.140449
5.43416 6.41784 4.85889 0.013325 -0.102323 -0.039303
7.21542 4.52437 5.82874 0.064084 -0.071275 -0.047302
-0.17536 5.96762 5.71423 -0.154086 -0.148783 -0.185974
0.07810 8.34230 5.27171 -0.031119 0.038893 -0.204613
0.04574 7.41829 3.25748 -0.041866 -0.470112 -0.238650
6.47703 8.70140 5.25124 0.163447 0.153481 -0.016334
6.31226 8.10599 3.11739 0.046124 -0.061841 0.104509
7.81131 0.22490 1.30863 -0.015369 -0.111957 -0.085091
6.74501 1.67563 2.63815 -0.170697 -0.011432 -0.297802
0.99016 0.69217 3.12311 -0.025700 -0.063032 -0.297386
8.36107 1.51169 4.49255 0.326320 -0.041707 -0.283294
2.59757 6.61560 0.14345 0.112301 -0.070928 -0.074829
3.54203 2.70915 6.73496 -0.117198 0.139166 0.072949
1.24575 5.57919 7.99614 0.012766 -0.033207 0.018877
8.55695 2.04043 1.81110 -0.085457 -0.118012 0.047481
-----------------------------------------------------------------------------------
total drift: -0.002383 0.004640 -0.004135
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.0703687079 eV
energy without entropy= -319.0824098609 energy(sigma->0) = -319.07438243
d Force = 0.3659830E-02[ 0.481E-03, 0.684E-02] d Energy = 0.3528164E-02 0.132E-03
d Force = 0.1898704E+02[ 0.189E+02, 0.191E+02] d Ewald = 0.1898703E+02 0.108E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3595264E+00 (-0.2130671E+02)
number of electron 338.0000012 magnetization
augmentation part 48.3746501 magnetization
free energy = -0.318710843041E+03 energy without entropy= -0.318722785377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.4599000E+00 (-0.5322093E+00)
number of electron 338.0000013 magnetization
augmentation part 48.4282730 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8375
0.8375
free energy = -0.319170743073E+03 energy without entropy= -0.319182722071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 3) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.7282309E-02 (-0.7786084E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3946813 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4695
0.9982 1.9409
free energy = -0.319163460765E+03 energy without entropy= -0.319175453435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 4) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.6702326E-02 (-0.7996946E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3721223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.2479 0.8594 0.6618
free energy = -0.319170163090E+03 energy without entropy= -0.319182125663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 5) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.4628926E-04 (-0.1526010E-02)
number of electron 338.0000013 magnetization
augmentation part 48.3766548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2951
2.4312 0.8913 0.9291 0.9291
free energy = -0.319170116801E+03 energy without entropy= -0.319182068733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1268594E-02 (-0.7308365E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3778953 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2770
2.4341 1.0204 1.0204 0.9552 0.9552
free energy = -0.319168848207E+03 energy without entropy= -0.319180797849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 7) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.5194135E-04 (-0.1602846E-03)
number of electron 338.0000013 magnetization
augmentation part 48.3830622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.4391 0.9978 0.9978 1.1097 1.1097 0.8081
free energy = -0.319168796265E+03 energy without entropy= -0.319180738377E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 8) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.2719551E-04 (-0.1208674E-04)
number of electron 338.0000013 magnetization
augmentation part 48.3819033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
2.4386 1.8472 1.0456 1.0456 0.9942 0.9078 0.9078
free energy = -0.319168769070E+03 energy without entropy= -0.319180706622E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 62( 9) ---------------------------------------
eigenvalue-minimisations : 3423
total energy-change (2. order) : 0.8411644E-05 (-0.4383467E-05)
number of electron 338.0000013 magnetization
augmentation part 48.3819033 magnetization
free energy = -0.319168760658E+03 energy without entropy= -0.319180693091E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -60.7662 7 -59.1146 8 -58.9964 9 -59.0783 10 -59.1313
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21 -80.9451 22 -81.4867 23 -81.1804 24 -81.1810 25 -81.4496
26 -81.7532 27 -81.5617 28 -81.6352 29 -81.4212 30 -81.4428
31 -81.8581 32 -82.1957 33 -81.6994 34 -81.9403 35 -81.7486
36 -82.0627 37 -81.7449 38 -81.9850 39 -81.9200 40 -82.0115
41 -81.7071 42 -81.8266 43 -81.6356 44 -81.7007 45 -82.0937
46 -82.1550 47 -81.5620 48 -81.6132 49 -81.7902 50 -81.6334
51 -81.0513 52 -80.9951 53 -81.4360 54 -81.6905 55 -77.1026
56 -77.5102 57 -38.2287 58 -38.0438
E-fermi : -2.2439 XC(G=0): -7.9410 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1170.43462 -2615.62922 -5157.16393 79.46560 339.53404 -222.21089
Hartree 7208.24306 5972.26772 3590.73619 133.84792 182.58621 -195.65936
E(xc) -1775.81179 -1776.01383 -1776.06358 -0.34095 0.80288 -0.21516
Local -11231.82641 -8569.77714 -3642.36072 -225.51270 -471.18081 430.30756
n-local -1554.62726 -1551.85441 -1550.71494 -1.61031 3.09877 1.64399
augment 645.38712 649.55453 647.99439 1.50308 -7.22229 -1.82539
Kinetic 7260.80207 7258.59490 7248.89500 16.14686 -46.93046 -11.75866
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.3863161 -26.9759303 -32.7960805 3.4995037 0.6883279 0.2821039
in kB -26.8660372 -58.5110489 -71.1350100 7.5904567 1.4929897 0.6118860
external PRESSURE = -52.1706987 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.102E+03 -.198E+03 -.485E+03 -.111E+03 0.218E+03 0.536E+03 0.875E+01 -.196E+02 -.512E+02 -.215E-02 -.897E-02 -.106E-01
0.210E+03 0.136E+03 -.151E+03 -.260E+03 -.156E+03 0.133E+03 0.495E+02 0.206E+02 0.175E+02 0.305E-02 -.851E-02 -.365E-02
0.452E+02 0.224E+03 0.476E+03 -.326E+02 -.257E+03 -.518E+03 -.127E+02 0.324E+02 0.424E+02 -.136E-02 -.716E-02 0.111E-01
0.396E+03 -.119E+03 0.188E+03 -.453E+03 0.116E+03 -.183E+03 0.568E+02 0.303E+01 -.536E+01 0.109E-01 0.469E-03 0.155E-01
0.107E+03 0.233E+03 0.172E+03 -.121E+03 -.285E+03 -.180E+03 0.142E+02 0.527E+02 0.763E+01 0.490E-04 -.972E-02 0.826E-02
-.247E+03 -.108E+03 0.637E+02 0.303E+03 0.113E+03 -.743E+02 -.557E+02 -.562E+01 0.104E+02 -.687E-02 -.229E-02 0.103E-01
-.259E+03 -.262E+02 -.232E+03 0.286E+03 0.269E+02 0.279E+03 -.272E+02 -.688E+00 -.467E+02 -.104E-01 0.125E-01 0.152E-01
-.192E+03 0.152E+03 0.347E+03 0.219E+03 -.190E+03 -.380E+03 -.268E+02 0.380E+02 0.335E+02 -.154E-01 0.121E-01 0.188E-01
0.249E+03 -.172E+03 -.163E+03 -.272E+03 0.205E+03 0.202E+03 0.229E+02 -.328E+02 -.395E+02 -.691E-03 0.977E-02 0.125E-01
0.404E+03 -.582E+02 0.438E+03 -.433E+03 0.656E+02 -.484E+03 0.298E+02 -.747E+01 0.464E+02 0.442E-02 0.969E-02 0.105E-01
0.649E+02 0.201E+03 0.276E+03 -.719E+02 -.239E+03 -.314E+03 0.696E+01 0.384E+02 0.372E+02 -.589E-02 0.188E-01 -.697E-02
0.435E+03 -.156E+03 0.975E+02 -.484E+03 0.175E+03 -.829E+02 0.484E+02 -.189E+02 -.149E+02 0.197E-02 0.903E-02 0.363E-02
-.486E+03 0.261E+02 0.366E+03 0.538E+03 -.250E+02 -.380E+03 -.522E+02 -.118E+01 0.136E+02 -.116E-01 0.160E-01 0.156E-01
0.135E+03 -.123E+03 0.835E+01 -.149E+03 0.155E+03 0.307E+02 0.149E+02 -.324E+02 -.392E+02 -.767E-02 0.506E-02 0.145E-01
-.634E+02 -.417E+03 -.106E+03 0.737E+02 0.460E+03 0.102E+03 -.102E+02 -.430E+02 0.357E+01 0.446E-02 -.705E-02 -.173E-01
0.191E+01 0.166E+03 -.254E+03 -.192E+02 -.170E+03 0.291E+03 0.172E+02 0.443E+01 -.375E+02 0.251E-02 -.589E-02 -.499E-04
0.415E+02 0.686E+00 -.262E+02 -.473E+02 -.352E+01 0.267E+02 0.568E+01 0.280E+01 -.444E+00 -.474E-03 -.129E-02 -.113E-02
-.428E+02 -.393E+02 0.225E+02 0.458E+02 0.437E+02 -.248E+02 -.313E+01 -.452E+01 0.240E+01 -.903E-03 0.901E-03 -.719E-03
-----------------------------------------------------------------------------------------------
0.272E+02 -.442E+02 0.283E+02 -.959E-12 -.540E-12 -.572E-12 -.271E+02 0.443E+02 -.284E+02 -.603E-01 -.114E+00 0.956E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38319 5.11238 7.44086 0.102745 0.222803 -0.114467
2.21199 6.06068 7.93554 -0.015140 -0.044440 0.079376
2.58519 5.89615 1.32660 -0.138063 0.357717 0.024347
2.39606 4.22431 5.13756 -0.112249 -0.044071 -0.133342
3.49959 4.00221 6.19415 -0.101736 0.067348 0.267216
4.16980 1.56528 6.21755 0.057673 0.194704 0.002553
0.70881 2.70190 6.71930 -0.109889 0.183329 0.138937
1.16289 3.24344 5.23831 0.317559 -0.245558 0.125200
7.85217 3.57875 8.55908 -0.031956 0.204589 -0.006201
8.29899 2.53098 7.42931 0.430164 0.327876 -0.018927
7.37061 6.20182 7.47824 0.095117 -0.005726 -0.061164
7.03974 4.91757 8.33500 -0.139034 0.026381 0.037133
6.76070 6.47627 4.69910 -0.051028 -0.035200 -0.118857
7.52597 5.84677 5.93691 -0.211164 0.148831 0.072515
8.48282 8.31499 4.03492 0.193083 -0.219490 -0.093443
7.01702 7.93006 4.27632 -0.046444 -0.102157 -0.029703
7.94578 1.18819 2.22440 -0.221343 0.040556 -0.258002
8.69796 0.66282 3.43511 0.218110 -0.073880 -0.137444
3.73108 4.41866 8.55421 -0.018962 -0.246401 0.039373
4.31231 6.05440 7.11820 0.190715 -0.042626 0.035290
2.13123 7.15549 7.13189 -0.123469 -0.061006 0.054673
1.93160 4.71224 1.22285 0.165691 0.006115 0.150102
1.95099 6.61538 2.27832 0.335538 0.042775 -0.196599
3.84286 5.68664 1.77582 0.090677 -0.095699 -0.036316
2.93120 4.03646 3.89113 -0.188053 -0.230288 0.107928
2.01449 5.52372 5.16513 0.146322 0.142819 0.128788
4.65726 4.26313 5.55032 0.290231 0.012553 0.094535
4.82197 1.78561 5.06306 0.064187 0.156279 -0.080473
3.29737 0.56348 6.00428 0.035273 0.032271 -0.026529
5.02454 1.12453 7.15969 0.178910 0.040003 0.153816
1.22083 1.46387 6.79759 -0.047103 -0.080651 0.065933
1.38133 3.50671 7.61279 0.010973 0.038098 0.016136
1.67724 2.14579 4.63000 0.076678 0.172363 0.063131
0.18510 3.76996 4.47427 -0.091797 0.019274 -0.095584
6.92251 2.86966 0.23451 -0.074923 -0.178372 0.091622
8.88448 3.82354 0.36773 -0.074815 -0.003658 0.040636
8.46157 1.40766 8.18451 -0.012329 -0.208756 -0.019162
7.31880 2.29307 6.55407 -0.317809 -0.092810 -0.059067
6.41483 7.12755 7.70402 -0.063257 0.000733 -0.069873
-0.50760 6.73508 7.96466 -0.066942 -0.021203 -0.103650
6.85598 5.40489 0.55859 -0.028221 0.079620 0.138476
5.87520 4.42954 7.86807 0.015224 0.005673 -0.061908
7.11584 5.66494 3.65244 -0.142249 0.000409 0.049517
5.41575 6.42479 4.84861 0.096960 -0.087208 0.090762
7.20078 4.52858 5.82093 0.088197 -0.135976 -0.001920
-0.18784 5.95957 5.70847 0.062828 -0.047530 -0.210546
0.09735 8.33879 5.24632 -0.046949 0.006487 -0.147419
0.03433 7.39514 3.23331 -0.425301 0.009841 0.179827
6.49044 8.71062 5.25345 0.006567 0.295747 0.165543
6.30591 8.10955 3.11981 0.050241 -0.056764 0.252287
7.79203 0.18700 1.30405 -0.010426 0.063741 -0.043912
6.72286 1.64846 2.62821 -0.142890 -0.007285 -0.302222
0.98809 0.69139 3.07802 -0.342364 -0.109223 -0.147749
8.37092 1.50437 4.46358 0.240568 0.113367 -0.102179
2.59089 6.62589 0.16144 0.106300 -0.270978 -0.115562
3.54620 2.70460 6.74181 -0.068185 -0.043381 0.007243
1.24634 5.57640 8.00998 -0.078349 -0.043046 0.053483
8.52711 2.01971 1.78545 -0.124091 -0.178921 0.065841
-----------------------------------------------------------------------------------
total drift: -0.002400 0.002660 -0.002924
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.1687606582 eV
energy without entropy= -319.1806930910 energy(sigma->0) = -319.17273814
d Force = 0.9978991E-01[ 0.331E-01, 0.166E+00] d Energy = 0.9839195E-01 0.140E-02
d Force = 0.7802567E+02[ 0.771E+02, 0.790E+02] d Ewald = 0.7802406E+02 0.161E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.098392 1 .order -0.099790 -0.166449 -0.033130
(g-gl).g = 0.239E+00 g.g = 0.242E+00 gl.gl = 0.272E+00
g(Force) = 0.242E+00 g(Stress)= 0.000E+00 ortho = 0.338E-02
gamma = 0.87762
trial = 0.67929
opt step = 0.86276 (harmonic = 0.84810) maximal distance =0.07668597
next E = -319.173207 (d E = -0.10284)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2612300E-01 (-0.1555519E+01)
number of electron 338.0000015 magnetization
augmentation part 48.3784851 magnetization
free energy = -0.319142646067E+03 energy without entropy= -0.319154556837E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2960824E-01 (-0.3461067E-01)
number of electron 338.0000015 magnetization
augmentation part 48.3860758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8914
0.8914
free energy = -0.319172254306E+03 energy without entropy= -0.319184179155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 3) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1506257E-03 (-0.4721714E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3823436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
1.0194 2.0857
free energy = -0.319172103680E+03 energy without entropy= -0.319184029568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 4) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.5977947E-03 (-0.5084597E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3796510 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2713
2.3075 0.9298 0.5766
free energy = -0.319172701475E+03 energy without entropy= -0.319184616399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.2743947E-04 (-0.1063008E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3802644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.4147 0.9108 0.8446 0.8446
free energy = -0.319172674035E+03 energy without entropy= -0.319184587869E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.9554411E-04 (-0.4299293E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3804158 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2669
2.4334 1.0045 1.0045 0.9460 0.9460
free energy = -0.319172578491E+03 energy without entropy= -0.319184492315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 7) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.1001458E-04 (-0.1425033E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3811898 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2633
2.4540 1.3716 0.9292 0.9292 1.0901 0.8059
free energy = -0.319172568477E+03 energy without entropy= -0.319184480016E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 63( 8) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.1586188E-05 (-0.6820465E-06)
number of electron 338.0000015 magnetization
augmentation part 48.3811898 magnetization
free energy = -0.319172566890E+03 energy without entropy= -0.319184476496E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3771 2 -57.5328 3 -60.3954 4 -58.6647 5 -58.4901
6 -60.7739 7 -59.1070 8 -58.9989 9 -59.0819 10 -59.1349
11 -59.1499 12 -58.9892 13 -58.8935 14 -59.1339 15 -58.6627
16 -58.7847 17 -57.8118 18 -58.4358 19 -81.4331 20 -81.2850
21 -80.9379 22 -81.5216 23 -81.1099 24 -81.1835 25 -81.4381
26 -81.7334 27 -81.5691 28 -81.6365 29 -81.4599 30 -81.4503
31 -81.8928 32 -82.1682 33 -81.7172 34 -81.9508 35 -81.7623
36 -82.0646 37 -81.7638 38 -82.0073 39 -81.9314 40 -81.9965
41 -81.7177 42 -81.8141 43 -81.6139 44 -81.7012 45 -82.0832
46 -82.1739 47 -81.5771 48 -81.5667 49 -81.8224 50 -81.6190
51 -81.0403 52 -81.0027 53 -81.4118 54 -81.7132 55 -77.0940
56 -77.4897 57 -38.2308 58 -38.0421
E-fermi : -2.2371 XC(G=0): -7.9424 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3995 2.00000
2 -28.2699 2.00000
3 -28.1692 2.00000
4 -28.0344 2.00000
5 -27.9613 2.00000
6 -27.8096 2.00000
7 -27.7349 2.00000
8 -27.5902 2.00000
9 -27.4894 2.00000
10 -27.4084 2.00000
11 -27.3100 2.00000
12 -27.2097 2.00000
13 -27.0360 2.00000
14 -26.9575 2.00000
15 -26.8418 2.00000
16 -26.5832 2.00000
17 -26.4204 2.00000
18 -26.3451 2.00000
19 -26.2918 2.00000
20 -26.0790 2.00000
21 -26.0228 2.00000
22 -25.9680 2.00000
23 -25.9491 2.00000
24 -25.9279 2.00000
25 -25.8970 2.00000
26 -25.8296 2.00000
27 -25.7974 2.00000
28 -25.7687 2.00000
29 -25.6741 2.00000
30 -25.6240 2.00000
31 -25.6212 2.00000
32 -25.5349 2.00000
33 -25.5016 2.00000
34 -25.4818 2.00000
35 -25.2566 2.00000
36 -25.0453 2.00000
37 -22.5108 2.00000
38 -22.1071 2.00000
39 -15.8492 2.00000
40 -15.6534 2.00000
41 -15.5173 2.00000
42 -15.1545 2.00000
43 -14.8083 2.00000
44 -14.4690 2.00000
45 -14.1024 2.00000
46 -13.8540 2.00000
47 -13.4842 2.00000
48 -13.0533 2.00000
49 -12.6928 2.00000
50 -12.5115 2.00000
51 -12.1688 2.00000
52 -11.8257 2.00000
53 -11.5246 2.00000
54 -11.3161 2.00000
55 -11.1224 2.00000
56 -11.0644 2.00000
57 -10.8176 2.00000
58 -10.6953 2.00000
59 -10.5179 2.00000
60 -10.4604 2.00000
61 -10.2981 2.00000
62 -10.1824 2.00000
63 -10.1563 2.00000
64 -10.0919 2.00000
65 -10.0475 2.00000
66 -9.9722 2.00000
67 -9.9165 2.00000
68 -9.7671 2.00000
69 -9.7606 2.00000
70 -9.7511 2.00000
71 -9.6987 2.00000
72 -9.6212 2.00000
73 -9.5887 2.00000
74 -9.4874 2.00000
75 -9.3589 2.00000
76 -9.3174 2.00000
77 -9.2802 2.00000
78 -9.2371 2.00000
79 -9.1628 2.00000
80 -9.0805 2.00000
81 -9.0778 2.00000
82 -9.0381 2.00000
83 -8.9538 2.00000
84 -8.8533 2.00000
85 -8.8186 2.00000
86 -8.7596 2.00000
87 -8.7023 2.00000
88 -8.5129 2.00000
89 -8.4803 2.00000
90 -8.2326 2.00000
91 -8.1757 2.00000
92 -8.0984 2.00000
93 -7.8571 2.00000
94 -7.2590 2.00000
95 -7.1040 2.00000
96 -7.0136 2.00000
97 -6.8507 2.00000
98 -6.7963 2.00000
99 -6.6318 2.00000
100 -6.5473 2.00000
101 -6.4933 2.00000
102 -6.4625 2.00000
103 -6.4407 2.00000
104 -6.3695 2.00000
105 -6.3177 2.00000
106 -6.2681 2.00000
107 -6.1898 2.00000
108 -6.1088 2.00000
109 -6.0688 2.00000
110 -6.0193 2.00000
111 -5.9257 2.00000
112 -5.9132 2.00000
113 -5.8895 2.00000
114 -5.8692 2.00000
115 -5.7892 2.00000
116 -5.7045 2.00000
117 -5.7028 2.00000
118 -5.6594 2.00000
119 -5.6164 2.00000
120 -5.5813 2.00000
121 -5.5422 2.00000
122 -5.5098 2.00000
123 -5.5004 2.00000
124 -5.4930 2.00000
125 -5.4585 2.00000
126 -5.4147 2.00000
127 -5.2949 2.00000
128 -5.2562 2.00000
129 -5.2141 2.00000
130 -5.1956 2.00000
131 -5.1451 2.00000
132 -5.1370 2.00000
133 -5.1314 2.00000
134 -5.0584 2.00000
135 -5.0329 2.00000
136 -4.9809 2.00000
137 -4.9652 2.00000
138 -4.9494 2.00000
139 -4.8805 2.00000
140 -4.8546 2.00000
141 -4.8035 2.00000
142 -4.7939 2.00000
143 -4.7570 2.00000
144 -4.7428 2.00000
145 -4.6850 2.00000
146 -4.6762 2.00000
147 -4.6454 2.00000
148 -4.6066 2.00000
149 -4.5504 2.00000
150 -4.4281 2.00000
151 -4.4138 2.00000
152 -4.3427 2.00000
153 -4.3286 2.00000
154 -4.2932 2.00000
155 -4.2843 2.00000
156 -4.2430 2.00000
157 -4.2078 2.00000
158 -4.0807 2.00000
159 -4.0668 2.00000
160 -4.0055 2.00000
161 -3.8687 2.00000
162 -3.7800 2.00000
163 -3.5464 2.00000
164 -3.4465 2.00000
165 -3.1694 2.00000
166 -3.1064 2.00000
167 -2.8721 2.00007
168 -2.7885 2.00068
169 -2.4065 2.00224
170 3.5091 0.00000
171 3.8627 0.00000
172 4.0853 0.00000
173 4.2246 0.00000
174 4.5203 0.00000
175 4.6117 0.00000
176 4.7741 0.00000
177 4.8482 0.00000
178 4.8764 0.00000
179 5.1854 0.00000
180 5.3600 0.00000
181 5.5933 0.00000
182 5.6263 0.00000
183 5.8385 0.00000
184 6.0209 0.00000
185 6.3593 0.00000
186 6.5577 0.00000
187 6.6756 0.00000
188 6.7478 0.00000
189 6.8160 0.00000
190 7.0643 0.00000
191 7.0843 0.00000
192 7.2578 0.00000
193 7.3693 0.00000
194 7.4069 0.00000
195 7.4916 0.00000
196 7.6540 0.00000
197 7.7761 0.00000
198 7.7978 0.00000
199 7.9137 0.00000
200 7.9731 0.00000
201 8.0706 0.00000
202 8.2263 0.00000
203 8.2395 0.00000
204 8.3912 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3776 2.00000
2 -28.2917 2.00000
3 -28.1733 2.00000
4 -28.0467 2.00000
5 -27.9590 2.00000
6 -27.8056 2.00000
7 -27.7354 2.00000
8 -27.5901 2.00000
9 -27.4721 2.00000
10 -27.4135 2.00000
11 -27.3503 2.00000
12 -27.1672 2.00000
13 -27.0471 2.00000
14 -26.9561 2.00000
15 -26.8430 2.00000
16 -26.5775 2.00000
17 -26.4221 2.00000
18 -26.3458 2.00000
19 -26.2997 2.00000
20 -26.0801 2.00000
21 -26.0189 2.00000
22 -25.9947 2.00000
23 -25.9505 2.00000
24 -25.9169 2.00000
25 -25.8953 2.00000
26 -25.8318 2.00000
27 -25.7920 2.00000
28 -25.7669 2.00000
29 -25.6764 2.00000
30 -25.6229 2.00000
31 -25.6202 2.00000
32 -25.5352 2.00000
33 -25.5075 2.00000
34 -25.4832 2.00000
35 -25.2572 2.00000
36 -25.0462 2.00000
37 -22.5114 2.00000
38 -22.1074 2.00000
39 -15.8443 2.00000
40 -15.6579 2.00000
41 -15.5284 2.00000
42 -15.1478 2.00000
43 -14.8004 2.00000
44 -14.4547 2.00000
45 -14.1404 2.00000
46 -13.8233 2.00000
47 -13.4853 2.00000
48 -13.0741 2.00000
49 -12.6751 2.00000
50 -12.5307 2.00000
51 -12.1594 2.00000
52 -11.8105 2.00000
53 -11.4945 2.00000
54 -11.3910 2.00000
55 -11.1501 2.00000
56 -10.9929 2.00000
57 -10.7835 2.00000
58 -10.7200 2.00000
59 -10.5568 2.00000
60 -10.4000 2.00000
61 -10.3509 2.00000
62 -10.3178 2.00000
63 -10.1221 2.00000
64 -10.0643 2.00000
65 -10.0053 2.00000
66 -9.9633 2.00000
67 -9.9186 2.00000
68 -9.8186 2.00000
69 -9.7245 2.00000
70 -9.7028 2.00000
71 -9.6838 2.00000
72 -9.6212 2.00000
73 -9.5493 2.00000
74 -9.4787 2.00000
75 -9.3710 2.00000
76 -9.3269 2.00000
77 -9.2773 2.00000
78 -9.2292 2.00000
79 -9.1568 2.00000
80 -9.1090 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.204 13.569 0.001 0.005 0.009 -0.002 -0.016 -0.029
13.569 18.044 0.001 0.007 0.012 -0.003 -0.021 -0.038
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0.005 0.007 0.009 -4.369 -0.001 -0.017 8.565 0.002
0.009 0.012 -0.006 -0.001 -4.365 0.011 0.002 8.556
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-0.016 -0.021 -0.017 8.565 0.002 0.034 -18.929 -0.005
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total augmentation occupancy for first ion, spin component: 1
7.005 -3.250 0.155 0.326 0.373 0.028 0.067 0.084
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0.084 -0.059 0.003 -0.005 0.117 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1181.55364 -2624.87076 -5157.55179 79.03002 341.75736 -220.84394
Hartree 7197.07170 5961.36765 3591.96206 131.97748 186.90370 -196.41499
E(xc) -1775.78425 -1775.98044 -1776.04262 -0.33730 0.79354 -0.20558
Local -11209.78020 -8549.33898 -3643.36243 -222.80742 -478.32793 430.14579
n-local -1554.60971 -1551.83621 -1550.63128 -1.62458 3.18537 1.61077
augment 645.41841 649.52666 647.96200 1.46274 -7.19941 -1.84584
Kinetic 7260.86888 7258.22324 7248.56875 15.86929 -46.79521 -12.08734
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -12.4873067 -27.0273338 -33.2138005 3.5702210 0.3174172 0.3588628
in kB -27.0850867 -58.6225437 -72.0410486 7.7438432 0.6884809 0.7783768
external PRESSURE = -52.5828930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.788E+02 -.234E+02 -.178E+02 -.886E+02 0.227E+02 0.124E+02 0.992E+01 0.957E+00 0.519E+01 0.181E-02 -.124E-02 -.996E-03
0.605E+02 -.443E+02 -.777E+02 -.645E+02 0.345E+02 0.768E+02 0.404E+01 0.986E+01 0.978E+00 0.309E-03 -.958E-03 -.218E-02
-.365E+02 -.888E+02 -.368E+02 0.365E+02 0.901E+02 0.350E+02 -.184E+00 -.672E+00 0.193E+01 0.141E-02 -.647E-02 -.647E-02
-.248E+02 0.190E+02 0.525E+02 0.244E+02 -.256E+02 -.456E+02 0.227E+00 0.664E+01 -.715E+01 -.497E-04 -.324E-02 0.225E-02
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0.248E+03 -.172E+03 -.164E+03 -.271E+03 0.205E+03 0.204E+03 0.228E+02 -.330E+02 -.396E+02 0.808E-03 0.623E-02 0.605E-02
0.404E+03 -.581E+02 0.437E+03 -.433E+03 0.654E+02 -.483E+03 0.297E+02 -.739E+01 0.463E+02 0.120E-02 0.520E-02 0.406E-02
0.656E+02 0.198E+03 0.277E+03 -.725E+02 -.237E+03 -.314E+03 0.689E+01 0.385E+02 0.369E+02 -.503E-02 0.420E-02 -.458E-02
0.435E+03 -.157E+03 0.981E+02 -.484E+03 0.176E+03 -.835E+02 0.484E+02 -.188E+02 -.149E+02 -.182E-02 0.165E-02 0.562E-03
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0.133E+03 -.125E+03 0.789E+01 -.148E+03 0.158E+03 0.314E+02 0.148E+02 -.326E+02 -.393E+02 -.166E-02 0.548E-03 0.239E-02
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0.279E+01 0.166E+03 -.254E+03 -.200E+02 -.171E+03 0.292E+03 0.172E+02 0.456E+01 -.374E+02 0.158E-02 -.402E-02 0.106E-02
0.415E+02 0.792E+00 -.262E+02 -.473E+02 -.364E+01 0.267E+02 0.569E+01 0.281E+01 -.438E+00 -.228E-03 -.625E-03 -.370E-03
-.425E+02 -.394E+02 0.225E+02 0.455E+02 0.437E+02 -.248E+02 -.311E+01 -.451E+01 0.242E+01 -.553E-03 0.360E-03 -.347E-03
-----------------------------------------------------------------------------------------------
0.273E+02 -.439E+02 0.286E+02 -.426E-13 0.590E-12 -.284E-12 -.273E+02 0.439E+02 -.287E+02 -.218E-01 -.450E-01 0.407E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38195 5.11078 7.44574 0.058988 0.267772 -0.214632
2.21132 6.06020 7.94006 0.003727 -0.008455 0.069013
2.58602 5.89980 1.33319 -0.183161 0.570037 0.144991
2.39708 4.22247 5.14000 -0.159652 0.000829 -0.208507
3.49985 4.00158 6.19561 -0.133236 0.007429 0.336850
4.17526 1.56420 6.21717 0.093333 0.314758 0.030910
0.71251 2.69820 6.71853 -0.174534 0.326070 0.179508
1.16270 3.24065 5.23522 0.372357 -0.188670 0.253193
7.85317 3.58013 8.55730 -0.002097 0.199135 -0.049389
8.29991 2.52810 7.42801 0.534353 0.422031 0.001555
7.36812 6.20226 7.47938 0.188053 0.045494 -0.124522
7.04147 4.91905 8.33418 -0.212311 -0.006176 0.020547
6.75649 6.47767 4.70033 -0.043579 -0.051619 -0.188728
7.52494 5.84732 5.93648 -0.320044 0.128353 0.087044
8.48180 8.31349 4.03252 0.279631 -0.327877 -0.204673
7.01520 7.93121 4.27850 0.004099 -0.149688 -0.128554
7.93988 1.18214 2.22086 -0.214583 0.020262 -0.316442
8.69603 0.65990 3.42929 0.299590 -0.091475 -0.184669
3.72976 4.42157 8.55821 0.018424 -0.313477 0.118060
4.30980 6.05079 7.11703 0.233483 0.011624 0.051530
2.13132 7.15432 7.13428 -0.127890 -0.074736 0.073871
1.93141 4.71978 1.23916 0.130297 -0.071861 0.109771
1.95451 6.62821 2.28707 0.391096 -0.038950 -0.311718
3.84272 5.69529 1.78413 0.136014 -0.128507 -0.062877
2.93100 4.03704 3.89175 -0.173665 -0.239221 0.133614
2.01455 5.52311 5.16730 0.149505 0.096320 0.142539
4.65711 4.26057 5.55391 0.330224 0.055427 0.062260
4.82625 1.79099 5.06162 0.023681 0.109634 -0.040193
3.30628 0.56147 6.00716 0.015843 0.006691 -0.053435
5.03430 1.12818 7.15844 0.156579 0.038526 0.131554
1.22636 1.46433 6.79908 -0.017072 -0.158200 0.067009
1.38235 3.50792 7.61447 -0.018477 -0.014135 -0.060671
1.67467 2.14395 4.62834 0.116441 0.105519 0.009230
0.18677 3.76984 4.47292 -0.129336 0.025879 -0.107082
6.92290 2.87508 0.23354 -0.084978 -0.239144 0.117850
8.88538 3.82622 0.36501 -0.052000 -0.008580 0.063098
8.46473 1.40697 8.18339 -0.044429 -0.246963 0.017644
7.32293 2.29218 6.55181 -0.371923 -0.118898 -0.101063
6.41485 7.13047 7.70364 -0.083100 -0.020304 -0.059631
-0.50790 6.73678 7.96421 -0.100326 -0.046859 -0.114067
6.85740 5.40327 0.55751 -0.027202 0.109024 0.180868
5.87525 4.42969 7.86859 0.035208 0.019992 -0.064629
7.10981 5.66685 3.65044 -0.135730 0.022647 0.100415
5.41078 6.42667 4.84583 0.120220 -0.083148 0.126204
7.19683 4.52971 5.81883 0.094101 -0.153797 0.010349
-0.19121 5.95739 5.70691 0.125007 -0.020718 -0.218111
0.10255 8.33784 5.23946 -0.053065 -0.002116 -0.132288
0.03125 7.38889 3.22679 -0.522597 0.134104 0.289775
6.49406 8.71311 5.25405 -0.037167 0.336653 0.217085
6.30419 8.11051 3.12046 0.051084 -0.055255 0.292589
7.78683 0.17677 1.30281 -0.009207 0.111854 -0.030780
6.71688 1.64112 2.62553 -0.134567 -0.005304 -0.302624
0.98753 0.69118 3.06584 -0.424867 -0.120201 -0.106389
8.37358 1.50239 4.45576 0.215751 0.158110 -0.050131
2.58909 6.62867 0.16629 0.105326 -0.324689 -0.125787
3.54732 2.70338 6.74366 -0.053847 -0.093182 -0.011326
1.24649 5.57564 8.01372 -0.102893 -0.045829 0.062508
8.51905 2.01411 1.77852 -0.134880 -0.196138 0.071485
-----------------------------------------------------------------------------------
total drift: -0.002685 0.008371 -0.001427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.1725668904 eV
energy without entropy= -319.1844764957 energy(sigma->0) = -319.17653676
d Force = 0.3990592E-02[-0.967E-03, 0.895E-02] d Energy = 0.3806232E-02 0.184E-03
d Force = 0.2074833E+02[ 0.207E+02, 0.208E+02] d Ewald = 0.2074830E+02 0.290E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2572548E+00 (-0.1678569E+02)
number of electron 338.0000005 magnetization
augmentation part 48.3700797 magnetization
free energy = -0.318915313694E+03 energy without entropy= -0.318927516112E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.3417935E+00 (-0.4030940E+00)
number of electron 338.0000005 magnetization
augmentation part 48.4076043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8524
0.8524
free energy = -0.319257107210E+03 energy without entropy= -0.319269312722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.2714450E-02 (-0.6037874E-02)
number of electron 338.0000005 magnetization
augmentation part 48.3790848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
1.0140 1.9089
free energy = -0.319254392760E+03 energy without entropy= -0.319266684982E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.6200961E-02 (-0.5610622E-02)
number of electron 338.0000005 magnetization
augmentation part 48.3638776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
2.2577 0.8559 0.6955
free energy = -0.319260593721E+03 energy without entropy= -0.319273063897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 5) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) : 0.5907224E-04 (-0.9184997E-03)
number of electron 338.0000005 magnetization
augmentation part 48.3664857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3151
2.4558 0.9569 0.9569 0.8908
free energy = -0.319260534648E+03 energy without entropy= -0.319273019394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 6) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.7524050E-03 (-0.5307460E-03)
number of electron 338.0000005 magnetization
augmentation part 48.3677572 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3005
2.4404 1.0674 1.0674 0.9636 0.9636
free energy = -0.319259782243E+03 energy without entropy= -0.319272272233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 7) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.7585775E-05 (-0.9072295E-04)
number of electron 338.0000005 magnetization
augmentation part 48.3708692 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
2.4667 1.0209 1.0209 1.1583 1.1583 0.8181
free energy = -0.319259789829E+03 energy without entropy= -0.319272286874E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 64( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.9624626E-05 (-0.5464437E-05)
number of electron 338.0000005 magnetization
augmentation part 48.3708692 magnetization
free energy = -0.319259780205E+03 energy without entropy= -0.319272291274E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4000 2 -57.5667 3 -60.4075 4 -58.6751 5 -58.4820
6 -60.7758 7 -59.1509 8 -59.0227 9 -59.1132 10 -59.1461
11 -59.1760 12 -59.0190 13 -58.8936 14 -59.1189 15 -58.6439
16 -58.7507 17 -57.7743 18 -58.3898 19 -81.3991 20 -81.3491
21 -80.9469 22 -81.5155 23 -81.1797 24 -81.0977 25 -81.4856
26 -81.7044 27 -81.5025 28 -81.6250 29 -81.4922 30 -81.3985
31 -81.8994 32 -82.1934 33 -81.8597 34 -81.8237 35 -81.7332
36 -82.0896 37 -81.7383 38 -81.8928 39 -81.9199 40 -82.0279
41 -81.7332 42 -81.8207 43 -81.6129 44 -81.7018 45 -82.0153
46 -82.1345 47 -81.5825 48 -81.6200 49 -81.7564 50 -81.6433
51 -81.0356 52 -80.9994 53 -81.4736 54 -81.6492 55 -77.1471
56 -77.4926 57 -38.2514 58 -38.0569
E-fermi : -2.2698 XC(G=0): -7.9466 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3568 2.00000
2 -28.2116 2.00000
3 -28.1158 2.00000
4 -28.0355 2.00000
5 -27.9761 2.00000
6 -27.7935 2.00000
7 -27.7168 2.00000
8 -27.5758 2.00000
9 -27.4768 2.00000
10 -27.3289 2.00000
11 -27.3113 2.00000
12 -27.1996 2.00000
13 -27.0432 2.00000
14 -26.9443 2.00000
15 -26.8721 2.00000
16 -26.4936 2.00000
17 -26.4290 2.00000
18 -26.3056 2.00000
19 -26.2273 2.00000
20 -26.0551 2.00000
21 -26.0177 2.00000
22 -25.9663 2.00000
23 -25.9529 2.00000
24 -25.9267 2.00000
25 -25.8415 2.00000
26 -25.7987 2.00000
27 -25.7900 2.00000
28 -25.7680 2.00000
29 -25.6709 2.00000
30 -25.6274 2.00000
31 -25.5915 2.00000
32 -25.5658 2.00000
33 -25.5280 2.00000
34 -25.5156 2.00000
35 -25.2564 2.00000
36 -25.0561 2.00000
37 -22.4930 2.00000
38 -22.1684 2.00000
39 -15.8271 2.00000
40 -15.6467 2.00000
41 -15.5221 2.00000
42 -15.1527 2.00000
43 -14.8152 2.00000
44 -14.4825 2.00000
45 -14.1338 2.00000
46 -13.8488 2.00000
47 -13.4768 2.00000
48 -13.0333 2.00000
49 -12.6873 2.00000
50 -12.5269 2.00000
51 -12.1621 2.00000
52 -11.8150 2.00000
53 -11.5202 2.00000
54 -11.3010 2.00000
55 -11.1122 2.00000
56 -11.0640 2.00000
57 -10.8007 2.00000
58 -10.6821 2.00000
59 -10.5054 2.00000
60 -10.4557 2.00000
61 -10.2722 2.00000
62 -10.1780 2.00000
63 -10.1322 2.00000
64 -10.0778 2.00000
65 -10.0400 2.00000
66 -9.9635 2.00000
67 -9.9064 2.00000
68 -9.7604 2.00000
69 -9.7491 2.00000
70 -9.7379 2.00000
71 -9.6943 2.00000
72 -9.5879 2.00000
73 -9.5749 2.00000
74 -9.4728 2.00000
75 -9.3430 2.00000
76 -9.3103 2.00000
77 -9.2799 2.00000
78 -9.2202 2.00000
79 -9.1532 2.00000
80 -9.0864 2.00000
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148 -4.5948 2.00000
149 -4.5511 2.00000
150 -4.5161 2.00000
151 -4.4703 2.00000
152 -4.4343 2.00000
153 -4.3345 2.00000
154 -4.2995 2.00000
155 -4.2734 2.00000
156 -4.2355 2.00000
157 -4.1972 2.00000
158 -4.0512 2.00000
159 -4.0134 2.00000
160 -3.9536 2.00000
161 -3.9261 2.00000
162 -3.7891 2.00000
163 -3.5515 2.00000
164 -3.4308 2.00000
165 -3.2089 2.00000
166 -3.0997 2.00000
167 -2.8175 2.00075
168 -2.8019 2.00110
169 -2.4350 1.99275
170 3.5003 0.00000
171 3.6680 0.00000
172 4.0498 0.00000
173 4.2045 0.00000
174 4.4284 0.00000
175 4.6135 0.00000
176 4.7859 0.00000
177 4.8737 0.00000
178 4.9612 0.00000
179 5.2910 0.00000
180 5.3800 0.00000
181 5.5710 0.00000
182 5.9097 0.00000
183 5.9763 0.00000
184 6.0594 0.00000
185 6.2985 0.00000
186 6.4246 0.00000
187 6.4816 0.00000
188 6.6895 0.00000
189 6.7621 0.00000
190 6.8667 0.00000
191 6.9080 0.00000
192 7.0943 0.00000
193 7.1610 0.00000
194 7.3661 0.00000
195 7.4566 0.00000
196 7.5201 0.00000
197 7.5585 0.00000
198 7.7760 0.00000
199 7.9385 0.00000
200 7.9890 0.00000
201 8.0837 0.00000
202 8.1519 0.00000
203 8.3150 0.00000
204 8.4134 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
10.205 13.571 0.001 0.005 0.009 -0.003 -0.015 -0.029
13.571 18.047 0.001 0.006 0.012 -0.004 -0.020 -0.039
0.001 0.001 -4.370 0.009 -0.006 8.565 -0.017 0.012
0.005 0.006 0.009 -4.371 -0.001 -0.017 8.568 0.002
0.009 0.012 -0.006 -0.001 -4.366 0.012 0.002 8.559
-0.003 -0.004 8.565 -0.017 0.012 -18.929 0.034 -0.024
-0.015 -0.020 -0.017 8.568 0.002 0.034 -18.934 -0.004
-0.029 -0.039 0.012 0.002 8.559 -0.024 -0.004 -18.916
total augmentation occupancy for first ion, spin component: 1
7.008 -3.253 0.172 0.306 0.382 0.032 0.062 0.086
-3.253 1.746 -0.116 -0.260 -0.381 -0.019 -0.041 -0.060
0.172 -0.116 1.431 0.066 -0.092 0.132 -0.016 0.004
0.306 -0.260 0.066 1.379 -0.061 -0.016 0.127 -0.006
0.382 -0.381 -0.092 -0.061 1.423 0.004 -0.006 0.118
0.032 -0.019 0.132 -0.016 0.004 0.015 -0.004 0.002
0.062 -0.041 -0.016 0.127 -0.006 -0.004 0.015 -0.001
0.086 -0.060 0.004 -0.006 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1228.04834 -2651.61538 -5156.37951 81.55919 361.08094 -230.36498
Hartree 7157.02047 5929.21076 3594.20477 131.02416 196.37938 -199.01011
E(xc) -1775.58951 -1775.73567 -1775.83156 -0.32639 0.83126 -0.22361
Local -11125.58145 -8489.20806 -3646.62514 -223.56799 -505.29484 440.67746
n-local -1554.29593 -1551.56382 -1550.37125 -1.59300 3.00370 1.77643
augment 645.66641 649.31046 647.89046 1.35136 -7.27135 -1.81127
Kinetic 7261.48045 7255.83220 7246.47089 15.27099 -48.25604 -11.36951
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.4663993 -27.8880138 -34.7598406 3.7183155 0.4730523 -0.3255926
in kB -29.2087480 -60.4893668 -75.3944243 8.0650616 1.0260550 -0.7062134
external PRESSURE = -55.0308464 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.806E+02 -.219E+02 -.218E+02 -.905E+02 0.210E+02 0.167E+02 0.999E+01 0.920E+00 0.499E+01 -.419E-02 0.432E-02 0.381E-02
0.610E+02 -.429E+02 -.787E+02 -.650E+02 0.330E+02 0.777E+02 0.404E+01 0.988E+01 0.101E+01 -.456E-03 0.335E-02 0.398E-02
-.359E+02 -.882E+02 -.292E+02 0.362E+02 0.891E+02 0.275E+02 -.176E+00 -.600E+00 0.193E+01 -.288E-02 0.111E-02 -.865E-02
-.237E+02 0.185E+02 0.500E+02 0.233E+02 -.250E+02 -.429E+02 0.349E+00 0.660E+01 -.711E+01 -.256E-03 0.131E-02 0.112E-02
0.382E+02 -.532E+01 -.141E+02 -.452E+02 0.106E+02 0.158E+02 0.710E+01 -.535E+01 -.161E+01 -.374E-02 0.223E-02 0.391E-02
0.551E+01 0.889E+02 -.305E+02 -.579E+01 -.875E+02 0.306E+02 0.517E+00 -.116E+01 -.173E-02 -.108E-01 -.124E-02 0.128E-02
0.517E+02 0.196E+02 -.451E+01 -.600E+02 -.164E+02 -.221E+01 0.826E+01 -.296E+01 0.686E+01 0.649E-02 0.850E-04 0.342E-02
-.959E+01 -.156E+02 0.394E+01 0.128E+02 0.201E+02 0.455E+01 -.328E+01 -.417E+01 -.823E+01 0.572E-02 -.353E-03 0.159E-02
-.119E+02 0.660E+01 -.313E+02 0.111E+02 -.388E+01 0.214E+02 0.803E+00 -.278E+01 0.992E+01 0.445E-02 0.386E-02 0.113E-02
-.282E+02 0.777E+01 -.586E+02 0.333E+02 0.338E+00 0.592E+02 -.520E+01 -.804E+01 -.744E+00 0.729E-02 0.111E-02 0.203E-02
0.661E+01 -.548E+02 -.607E+02 -.769E+01 0.465E+02 0.566E+02 0.120E+01 0.852E+01 0.387E+01 0.238E-02 0.159E-02 0.330E-02
-.647E+02 -.443E+02 -.894E+02 0.732E+02 0.448E+02 0.846E+02 -.882E+01 -.512E+00 0.483E+01 0.887E-03 0.314E-02 0.953E-03
0.246E+02 -.465E+02 0.426E+02 -.187E+02 0.521E+02 -.380E+02 -.589E+01 -.554E+01 -.469E+01 0.922E-04 0.106E-02 0.207E-02
0.657E+02 -.114E+03 -.111E+02 -.726E+02 0.122E+03 0.133E+02 0.680E+01 -.815E+01 -.230E+01 0.213E-02 0.184E-02 0.418E-02
0.799E+01 -.232E+02 0.860E+02 -.151E+02 0.289E+02 -.884E+02 0.698E+01 -.577E+01 0.230E+01 0.699E-02 -.711E-03 -.171E-02
0.365E+02 -.167E+01 0.632E+02 -.290E+02 -.410E+01 -.623E+02 -.730E+01 0.584E+01 -.896E+00 0.264E-02 -.153E-02 -.644E-03
-.468E+02 -.830E+02 0.107E+03 0.555E+02 0.884E+02 -.106E+03 -.879E+01 -.552E+01 -.132E+01 0.568E-02 -.344E-02 -.215E-02
-.849E+01 0.115E+02 0.153E+03 0.121E+01 -.171E+02 -.159E+03 0.714E+01 0.557E+01 0.534E+01 0.605E-02 -.512E-02 -.102E-02
-.748E+02 0.264E+03 -.440E+03 0.899E+02 -.293E+03 0.484E+03 -.151E+02 0.287E+02 -.446E+02 -.122E-01 0.649E-02 0.675E-02
-.763E+02 -.410E+03 -.309E+02 0.113E+03 0.448E+03 0.171E+02 -.369E+02 -.383E+02 0.139E+02 -.133E-01 -.923E-03 0.631E-02
-.219E+02 -.422E+03 0.170E+02 0.185E+02 0.466E+03 -.493E+02 0.327E+01 -.446E+02 0.324E+02 0.135E-02 -.113E-02 0.102E-01
0.926E+02 0.315E+03 -.122E+03 -.119E+03 -.365E+03 0.121E+03 0.262E+02 0.492E+02 0.897E+00 0.729E-02 0.208E-01 0.954E-02
-.963E+01 -.317E+03 -.119E+03 -.157E+02 0.348E+03 0.159E+03 0.256E+02 -.311E+02 -.400E+02 0.362E-02 0.175E-01 0.241E-02
-.361E+03 -.529E+02 -.150E+03 0.413E+03 0.447E+02 0.169E+03 -.517E+02 0.812E+01 -.188E+02 -.150E-01 0.103E-01 -.181E-02
-.210E+03 0.936E+02 0.515E+03 0.232E+03 -.998E+02 -.566E+03 -.222E+02 0.593E+01 0.504E+02 -.861E-02 -.165E-03 0.175E-02
-.414E+02 -.372E+03 0.178E+03 0.264E+02 0.426E+03 -.179E+03 0.151E+02 -.536E+02 0.156E+01 0.474E-02 0.554E-02 0.806E-02
-.184E+03 0.119E+02 0.310E+03 0.232E+03 -.157E+01 -.337E+03 -.480E+02 -.102E+02 0.269E+02 -.849E-02 0.115E-02 0.111E-01
-.875E+02 0.867E+02 0.469E+03 0.115E+03 -.775E+02 -.518E+03 -.280E+02 -.924E+01 0.496E+02 -.100E-01 0.525E-02 -.174E-02
0.102E+03 0.394E+03 0.467E+02 -.139E+03 -.438E+03 -.551E+02 0.368E+02 0.442E+02 0.833E+01 -.710E-04 -.330E-02 0.583E-02
-.775E+02 0.256E+03 -.436E+03 0.113E+03 -.274E+03 0.475E+03 -.360E+02 0.181E+02 -.394E+02 -.209E-02 -.415E-03 0.314E-02
-.160E+03 0.438E+03 -.228E+03 0.183E+03 -.492E+03 0.232E+03 -.233E+02 0.538E+02 -.388E+01 0.159E-01 -.908E-02 0.609E-02
-.127E+03 0.463E+01 -.342E+03 0.152E+03 0.216E+02 0.378E+03 -.243E+02 -.263E+02 -.353E+02 0.798E-02 0.777E-02 0.865E-02
-.240E+03 0.285E+03 0.353E+03 0.261E+03 -.332E+03 -.381E+03 -.204E+02 0.470E+02 0.274E+02 0.621E-02 -.605E-02 -.608E-03
0.170E+03 -.801E+02 0.399E+03 -.210E+03 0.102E+03 -.431E+03 0.403E+02 -.218E+02 0.318E+02 0.137E-01 0.321E-02 -.129E-02
0.330E+03 0.259E+03 -.359E+03 -.367E+03 -.286E+03 0.388E+03 0.373E+02 0.273E+02 -.287E+02 0.419E-02 0.944E-02 -.217E-02
-.215E+03 0.326E+00 -.390E+03 0.257E+03 0.101E+02 0.425E+03 -.420E+02 -.104E+02 -.354E+02 0.119E-01 0.111E-01 -.738E-02
-.584E+02 0.423E+03 -.296E+03 0.633E+02 -.469E+03 0.325E+03 -.502E+01 0.466E+02 -.288E+02 0.167E-01 -.662E-02 0.935E-03
0.228E+03 0.187E+03 0.103E+03 -.270E+03 -.199E+03 -.141E+03 0.423E+02 0.117E+02 0.374E+02 0.540E-02 -.636E-03 0.223E-02
0.239E+03 -.430E+03 -.256E+03 -.279E+03 0.471E+03 0.266E+03 0.398E+02 -.405E+02 -.102E+02 -.576E-02 -.170E-03 0.307E-02
-.223E+03 -.312E+03 -.304E+03 0.267E+03 0.336E+03 0.323E+03 -.443E+02 -.243E+02 -.195E+02 0.118E-01 0.117E-02 0.431E-02
0.102E+03 -.196E+03 -.483E+03 -.110E+03 0.215E+03 0.534E+03 0.869E+01 -.192E+02 -.515E+02 0.462E-02 0.399E-02 -.368E-02
0.210E+03 0.135E+03 -.152E+03 -.260E+03 -.156E+03 0.135E+03 0.493E+02 0.209E+02 0.174E+02 -.675E-02 0.804E-02 0.258E-02
0.449E+02 0.229E+03 0.473E+03 -.328E+02 -.262E+03 -.515E+03 -.122E+02 0.323E+02 0.427E+02 -.349E-02 0.773E-02 -.151E-02
0.396E+03 -.120E+03 0.183E+03 -.453E+03 0.117E+03 -.178E+03 0.570E+02 0.310E+01 -.479E+01 -.142E-01 0.237E-02 0.480E-02
0.101E+03 0.233E+03 0.173E+03 -.115E+03 -.285E+03 -.181E+03 0.140E+02 0.521E+02 0.802E+01 -.130E-02 0.672E-02 0.475E-02
-.247E+03 -.105E+03 0.641E+02 0.303E+03 0.109E+03 -.753E+02 -.555E+02 -.461E+01 0.110E+02 0.584E-02 0.120E-02 0.352E-02
-.268E+03 -.272E+02 -.231E+03 0.296E+03 0.283E+02 0.278E+03 -.282E+02 -.115E+01 -.467E+02 0.165E-01 -.328E-02 -.879E-02
-.185E+03 0.157E+03 0.345E+03 0.210E+03 -.196E+03 -.379E+03 -.258E+02 0.387E+02 0.341E+02 0.516E-02 -.472E-02 -.111E-01
0.240E+03 -.169E+03 -.165E+03 -.262E+03 0.202E+03 0.204E+03 0.217E+02 -.333E+02 -.392E+02 0.135E-02 0.542E-03 0.582E-02
0.406E+03 -.599E+02 0.433E+03 -.436E+03 0.674E+02 -.479E+03 0.300E+02 -.756E+01 0.467E+02 0.104E-02 -.237E-02 0.282E-02
0.674E+02 0.194E+03 0.280E+03 -.741E+02 -.234E+03 -.317E+03 0.659E+01 0.392E+02 0.364E+02 0.602E-02 -.187E-01 -.693E-02
0.435E+03 -.159E+03 0.968E+02 -.484E+03 0.177E+03 -.819E+02 0.487E+02 -.187E+02 -.152E+02 -.598E-02 -.986E-02 -.923E-02
-.487E+03 0.162E+02 0.362E+03 0.539E+03 -.148E+02 -.377E+03 -.523E+02 -.155E+01 0.149E+02 0.432E-02 -.860E-02 -.112E-01
0.128E+03 -.129E+03 0.831E+01 -.142E+03 0.162E+03 0.307E+02 0.142E+02 -.329E+02 -.390E+02 0.224E-01 -.133E-01 -.158E-01
-.619E+02 -.410E+03 -.969E+02 0.722E+02 0.452E+03 0.926E+02 -.102E+02 -.427E+02 0.417E+01 -.470E-02 0.208E-02 0.195E-02
0.662E+01 0.169E+03 -.256E+03 -.242E+02 -.174E+03 0.293E+03 0.176E+02 0.509E+01 -.372E+02 -.752E-02 -.337E-02 0.329E-02
0.415E+02 0.108E+01 -.263E+02 -.472E+02 -.393E+01 0.268E+02 0.567E+01 0.281E+01 -.413E+00 0.125E-02 0.831E-03 0.105E-02
-.420E+02 -.401E+02 0.227E+02 0.450E+02 0.446E+02 -.251E+02 -.315E+01 -.457E+01 0.245E+01 0.113E-02 -.572E-03 -.871E-03
-----------------------------------------------------------------------------------------------
0.307E+02 -.449E+02 0.260E+02 -.654E-12 -.185E-12 0.401E-12 -.308E+02 0.448E+02 -.261E+02 0.893E-01 0.524E-01 0.555E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37955 5.11258 7.45567 0.037465 0.034061 -0.122731
2.20930 6.05846 7.95614 -0.015016 -0.027338 -0.032947
2.58394 5.92596 1.35773 0.130358 0.313547 0.177747
2.39621 4.21666 5.14235 -0.028870 0.146190 -0.017966
3.49726 3.99978 6.20884 0.072943 -0.072947 0.094088
4.19491 1.56883 6.21675 0.223202 0.313329 0.126051
0.71976 2.69488 6.72068 -0.008724 0.254105 0.144346
1.17166 3.22698 5.23196 -0.114008 0.314717 0.262958
7.85625 3.58962 8.55039 0.010788 -0.062320 0.034378
8.31651 2.52981 7.42396 -0.099128 0.070663 -0.103439
7.36508 6.20479 7.47982 0.129242 0.167934 -0.195601
7.04152 4.92357 8.33213 -0.261294 -0.022313 0.027177
6.74208 6.48077 4.69941 -0.004496 -0.018280 -0.082731
7.51349 5.85236 5.93733 -0.165134 -0.170326 -0.113685
8.48576 8.30037 4.01971 -0.094078 -0.004017 -0.153432
7.00957 7.93101 4.28210 0.214405 0.070198 0.004530
7.91572 1.16351 2.20157 -0.050287 -0.142848 -0.028307
8.69760 0.64834 3.40616 -0.138392 -0.037962 -0.221887
3.72608 4.42273 8.57387 0.026231 -0.255498 0.043814
4.30784 6.03969 7.11464 0.273525 0.184910 0.110903
2.12832 7.14870 7.14373 -0.133966 -0.045645 0.119764
1.93416 4.74181 1.29354 0.018996 -0.080553 0.019475
1.97567 6.66777 2.30677 0.215359 0.110468 -0.260531
3.84577 5.71937 1.80879 0.138094 -0.107635 -0.169375
2.92590 4.03275 3.89714 -0.068794 -0.217446 0.070573
2.01857 5.52365 5.17782 0.121435 -0.089727 0.110854
4.66508 4.25390 5.56686 0.026513 0.080731 0.158914
4.84036 1.81084 5.05604 -0.117396 -0.016574 0.151237
3.33486 0.55529 6.01492 0.093770 0.076976 -0.093569
5.06920 1.14070 7.15784 -0.059048 0.120243 -0.074660
1.24339 1.46172 6.80552 -0.084946 -0.059878 0.053095
1.38513 3.51139 7.61822 -0.037612 -0.072411 -0.168641
1.66954 2.14085 4.62334 0.274026 -0.243135 -0.140851
0.18874 3.77011 4.46592 0.099657 -0.124112 0.116341
6.92196 2.88611 0.23346 0.072596 -0.235812 -0.023004
8.88688 3.83448 0.35801 0.002877 0.025797 0.116743
8.47358 1.39847 8.18030 -0.095329 0.083007 -0.072423
7.32644 2.28632 6.54207 0.112634 0.016275 0.210112
6.41276 7.13916 7.70089 -0.055595 -0.114485 -0.042694
-0.51142 6.74095 7.95985 -0.054398 -0.056003 -0.108130
6.86117 5.40094 0.55875 -0.033759 0.148987 0.157174
5.87631 4.43065 7.86858 0.008187 0.048315 -0.054616
7.08727 5.67350 3.64671 -0.056072 -0.030036 0.092543
5.39813 6.43048 4.84029 0.016918 -0.054618 0.204423
7.18675 4.52937 5.81243 0.101900 0.011863 0.089402
-0.19866 5.94999 5.69640 -0.042415 0.076641 -0.137250
0.11764 8.33479 5.21439 0.054438 -0.067028 0.031385
0.00812 7.37255 3.21357 -0.323299 -0.071477 0.121620
6.50456 8.72961 5.26150 0.032455 0.124371 0.057381
6.30008 8.11213 3.13002 -0.082428 -0.006513 0.178141
7.77013 0.14726 1.29811 -0.063939 0.083497 -0.179471
6.69452 1.61778 2.60928 -0.143305 0.002702 -0.277375
0.97487 0.68743 3.02460 -0.145599 -0.102037 -0.092134
8.38753 1.50020 4.42973 0.167467 0.116853 -0.039768
2.58609 6.62914 0.17843 0.101542 -0.190633 -0.107927
3.54950 2.69711 6.74922 -0.035255 -0.085892 -0.017472
1.24436 5.57208 8.02714 -0.078215 -0.040481 0.084045
8.49012 1.99139 1.75845 -0.086223 -0.070403 -0.036598
-----------------------------------------------------------------------------------
total drift: -0.003076 0.008688 -0.002253
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.2597802046 eV
energy without entropy= -319.2722912743 energy(sigma->0) = -319.26395056
d Force = 0.8699626E-01[ 0.408E-01, 0.133E+00] d Energy = 0.8721331E-01-0.217E-03
d Force = 0.7206706E+02[ 0.716E+02, 0.726E+02] d Ewald = 0.7206692E+02 0.146E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.087213 1 .order -0.086996 -0.133190 -0.040803
(g-gl).g = 0.264E+00 g.g = 0.257E+00 gl.gl = 0.242E+00
g(Force) = 0.257E+00 g(Stress)= 0.000E+00 ortho =-0.527E-02
gamma = 1.09215
trial = 0.53115
opt step = 0.76574 (harmonic = 0.76574) maximal distance =0.07838899
next E = -319.268573 (d E = -0.09601)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5305622E-01 (-0.3277483E+01)
number of electron 338.0000004 magnetization
augmentation part 48.3642955 magnetization
free energy = -0.319206733607E+03 energy without entropy= -0.319219719727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.6133405E-01 (-0.7303790E-01)
number of electron 338.0000004 magnetization
augmentation part 48.3750472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
0.8882
free energy = -0.319268067659E+03 energy without entropy= -0.319281113402E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.8684878E-05 (-0.1064345E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3675106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5181
1.0294 2.0068
free energy = -0.319268058974E+03 energy without entropy= -0.319281248850E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 4) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) :-0.1398875E-02 (-0.1057136E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3634987 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2810
2.2979 0.9094 0.6357
free energy = -0.319269457848E+03 energy without entropy= -0.319282921740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.7226706E-04 (-0.1849811E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3642096 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2944
2.4449 0.8999 0.9165 0.9165
free energy = -0.319269385581E+03 energy without entropy= -0.319282896155E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 6) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.1704727E-03 (-0.1023589E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3646848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2908
2.4440 1.0336 1.0336 0.9715 0.9715
free energy = -0.319269215109E+03 energy without entropy= -0.319282759656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1295593E-05 (-0.1979104E-04)
number of electron 338.0000004 magnetization
augmentation part 48.3655870 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.4825 0.9724 0.9724 1.3734 1.1146 0.8056
free energy = -0.319269213813E+03 energy without entropy= -0.319282797849E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 65( 8) ---------------------------------------
eigenvalue-minimisations : 2235
total energy-change (2. order) : 0.3259520E-05 (-0.7341179E-06)
number of electron 338.0000004 magnetization
augmentation part 48.3655870 magnetization
free energy = -0.319269210553E+03 energy without entropy= -0.319282837516E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -81.0276 52 -80.9910 53 -81.4956 54 -81.6138 55 -77.1815
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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204 8.4053 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
10.206 13.573 0.001 0.005 0.009 -0.003 -0.015 -0.029
13.573 18.049 0.001 0.006 0.012 -0.004 -0.019 -0.039
0.001 0.001 -4.370 0.009 -0.006 8.567 -0.017 0.012
0.005 0.006 0.009 -4.372 -0.001 -0.017 8.569 0.002
0.009 0.012 -0.006 -0.001 -4.367 0.012 0.002 8.561
-0.003 -0.004 8.567 -0.017 0.012 -18.932 0.034 -0.024
-0.015 -0.019 -0.017 8.569 0.002 0.034 -18.938 -0.004
-0.029 -0.039 0.012 0.002 8.561 -0.024 -0.004 -18.920
total augmentation occupancy for first ion, spin component: 1
7.010 -3.254 0.180 0.297 0.386 0.033 0.060 0.087
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0.180 -0.121 1.432 0.066 -0.089 0.132 -0.016 0.005
0.297 -0.254 0.066 1.377 -0.064 -0.016 0.127 -0.007
0.386 -0.384 -0.089 -0.064 1.425 0.005 -0.007 0.119
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0.060 -0.040 -0.016 0.127 -0.007 -0.004 0.015 -0.001
0.087 -0.060 0.005 -0.007 0.119 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1248.15712 -2663.06842 -5156.32269 83.07638 369.54319 -234.03928
Hartree 7139.56702 5915.50821 3594.80193 130.86062 200.48874 -199.79781
E(xc) -1775.49970 -1775.62301 -1775.73406 -0.32075 0.84749 -0.23105
Local -11089.00920 -8463.52948 -3647.18784 -224.55465 -517.03540 444.46136
n-local -1554.13425 -1551.43165 -1550.24685 -1.58602 2.93413 1.84628
augment 645.76850 649.21626 647.85199 1.30347 -7.30460 -1.79849
Kinetic 7261.72986 7254.81425 7245.54107 15.00397 -48.92158 -11.05826
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.8533893 -28.2323214 -35.4149432 3.7830238 0.5519679 -0.6172418
in kB -30.0481328 -61.2361731 -76.8153480 8.2054145 1.1972236 -1.3388033
external PRESSURE = -56.0332180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.322E+02 -.453E+02 0.248E+02 0.405E-12 -.348E-12 -.639E-13 -.323E+02 0.453E+02 -.249E+02 0.476E-01 0.414E-01 0.540E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37849 5.11338 7.46005 0.033590 -0.071108 -0.081567
2.20840 6.05769 7.96324 -0.024142 -0.029048 -0.077924
2.58302 5.93751 1.36857 0.265436 0.192821 0.198672
2.39582 4.21410 5.14340 0.026000 0.208797 0.065850
3.49612 3.99898 6.21469 0.162800 -0.113792 -0.012666
4.20359 1.57088 6.21657 0.283153 0.312626 0.165509
0.72296 2.69341 6.72163 0.065300 0.222296 0.126054
1.17561 3.22094 5.23052 -0.326310 0.541960 0.279165
7.85762 3.59381 8.54734 0.015547 -0.176724 0.071928
8.32384 2.53057 7.42217 -0.373561 -0.080838 -0.141862
7.36374 6.20591 7.48002 0.101976 0.221794 -0.228066
7.04153 4.92556 8.33123 -0.282884 -0.029826 0.031578
6.73572 6.48215 4.69900 0.013223 -0.002777 -0.037503
7.50843 5.85458 5.93770 -0.098744 -0.301277 -0.203298
8.48751 8.29458 4.01406 -0.257652 0.148912 -0.130693
7.00708 7.93092 4.28369 0.309517 0.165907 0.064358
7.90505 1.15528 2.19305 0.028234 -0.214307 0.102971
8.69830 0.64323 3.39594 -0.342256 -0.017411 -0.236280
3.72445 4.42324 8.58078 0.030474 -0.230241 0.010562
4.30697 6.03479 7.11359 0.289936 0.260975 0.137278
2.12700 7.14622 7.14790 -0.136970 -0.036019 0.141393
1.93538 4.75154 1.31755 -0.027814 -0.073766 -0.017291
1.98502 6.68524 2.31547 0.137242 0.181470 -0.239583
3.84712 5.73001 1.81968 0.139583 -0.099913 -0.218013
2.92365 4.03085 3.89952 -0.020292 -0.207235 0.041584
2.02034 5.52389 5.18247 0.107835 -0.169338 0.095829
4.66861 4.25096 5.57258 -0.104498 0.093942 0.200775
4.84659 1.81961 5.05357 -0.176644 -0.073356 0.236653
3.34748 0.55255 6.01834 0.130835 0.111121 -0.110585
5.08460 1.14623 7.15758 -0.151711 0.156144 -0.162542
1.25091 1.46057 6.80836 -0.113926 -0.018176 0.047223
1.38635 3.51292 7.61988 -0.043904 -0.096771 -0.214545
1.66728 2.13948 4.62113 0.348761 -0.402537 -0.210993
0.18961 3.77024 4.46283 0.194435 -0.187278 0.209349
6.92155 2.89097 0.23343 0.140938 -0.232835 -0.084383
8.88755 3.83812 0.35491 0.026710 0.042107 0.140278
8.47748 1.39471 8.17893 -0.116191 0.223231 -0.110954
7.32799 2.28373 6.53777 0.315983 0.074715 0.336388
6.41184 7.14300 7.69968 -0.043816 -0.154970 -0.035100
-0.51297 6.74280 7.95793 -0.032951 -0.059427 -0.105291
6.86284 5.39991 0.55929 -0.037128 0.167105 0.147371
5.87678 4.43108 7.86857 -0.003804 0.061066 -0.050504
7.07731 5.67644 3.64506 -0.021400 -0.053283 0.088862
5.39255 6.43216 4.83784 -0.031743 -0.042488 0.239484
7.18230 4.52921 5.80960 0.103983 0.082978 0.123423
-0.20195 5.94671 5.69176 -0.116390 0.119435 -0.101191
0.12430 8.33344 5.20332 0.103241 -0.097827 0.103119
-0.00209 7.36534 3.20774 -0.235015 -0.169375 0.043460
6.50919 8.73690 5.26479 0.060718 0.030530 -0.013387
6.29826 8.11285 3.13424 -0.142627 0.016102 0.126919
7.76276 0.13424 1.29603 -0.088911 0.067097 -0.245883
6.68464 1.60747 2.60211 -0.150515 0.006805 -0.268546
0.96929 0.68577 3.00639 -0.018733 -0.095377 -0.089780
8.39368 1.49923 4.41824 0.146864 0.097661 -0.037893
2.58476 6.62934 0.18379 0.098113 -0.133906 -0.096547
3.55046 2.69434 6.75167 -0.025907 -0.081902 -0.021008
1.24342 5.57050 8.03306 -0.068113 -0.038732 0.093636
8.47734 1.98136 1.74958 -0.065881 -0.015740 -0.085792
-----------------------------------------------------------------------------------
total drift: 0.001980 0.000820 -0.002520
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.2692105534 eV
energy without entropy= -319.2828375160 energy(sigma->0) = -319.27375287
d Force = 0.9306244E-02[ 0.592E-03, 0.180E-01] d Energy = 0.9430349E-02-0.124E-03
d Force = 0.3150500E+02[ 0.314E+02, 0.316E+02] d Ewald = 0.3150502E+02-0.181E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1859382E+00 (-0.1319544E+02)
number of electron 338.0000001 magnetization
augmentation part 48.3677973 magnetization
free energy = -0.319083275631E+03 energy without entropy= -0.319096801088E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.2601744E+00 (-0.3133331E+00)
number of electron 338.0000001 magnetization
augmentation part 48.3945283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8675
0.8675
free energy = -0.319343450040E+03 energy without entropy= -0.319356485607E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.9662276E-03 (-0.4879989E-02)
number of electron 338.0000001 magnetization
augmentation part 48.3741693 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4774
1.0299 1.9249
free energy = -0.319342483812E+03 energy without entropy= -0.319355642297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 4) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.4947112E-02 (-0.4432507E-02)
number of electron 338.0000001 magnetization
augmentation part 48.3641809 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
2.2911 0.8739 0.6875
free energy = -0.319347430924E+03 energy without entropy= -0.319360861096E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 5) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.2543249E-03 (-0.6901011E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3656491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2948
2.4484 0.9191 0.9191 0.8926
free energy = -0.319347176600E+03 energy without entropy= -0.319360562340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.6370950E-03 (-0.4022738E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3663585 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.4583 1.0130 1.0130 0.9773 0.9773
free energy = -0.319346539505E+03 energy without entropy= -0.319359871605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8494117E-05 (-0.7560381E-04)
number of electron 338.0000001 magnetization
augmentation part 48.3684479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.4896 1.0066 1.0066 1.1773 1.1773 0.8096
free energy = -0.319346547999E+03 energy without entropy= -0.319359861965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 66( 8) ---------------------------------------
eigenvalue-minimisations : 3135
total energy-change (2. order) : 0.7060517E-05 (-0.3388669E-05)
number of electron 338.0000001 magnetization
augmentation part 48.3684479 magnetization
free energy = -0.319346540938E+03 energy without entropy= -0.319359858672E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4070 2 -57.6132 3 -60.4385 4 -58.6932 5 -58.4896
6 -60.7557 7 -59.1700 8 -58.9951 9 -59.0960 10 -59.1551
11 -59.1751 12 -59.0125 13 -58.8997 14 -59.1062 15 -58.6654
16 -58.7465 17 -57.7621 18 -58.3875 19 -81.3304 20 -81.3673
21 -80.9736 22 -81.3856 23 -81.3781 24 -81.0798 25 -81.5105
26 -81.7670 27 -81.5013 28 -81.6564 29 -81.3418 30 -81.4320
31 -81.8033 32 -82.2974 33 -81.6815 34 -81.8426 35 -81.7072
36 -82.0780 37 -81.6918 38 -81.9430 39 -81.9046 40 -82.0870
41 -81.6978 42 -81.8879 43 -81.6420 44 -81.7006 45 -82.0605
46 -82.0747 47 -81.5305 48 -81.7081 49 -81.7074 50 -81.6622
51 -81.0485 52 -80.9885 53 -81.4974 54 -81.5788 55 -77.1694
56 -77.5113 57 -38.2559 58 -38.0412
E-fermi : -2.2949 XC(G=0): -7.9494 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3489 2.00000
2 -28.1895 2.00000
3 -28.1036 2.00000
4 -28.0144 2.00000
5 -27.9958 2.00000
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12 -27.2043 2.00000
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14 -26.9318 2.00000
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16 -26.4791 2.00000
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18 -26.2912 2.00000
19 -26.2192 2.00000
20 -26.0252 2.00000
21 -25.9945 2.00000
22 -25.9739 2.00000
23 -25.9393 2.00000
24 -25.9092 2.00000
25 -25.8271 2.00000
26 -25.8091 2.00000
27 -25.7893 2.00000
28 -25.7508 2.00000
29 -25.6707 2.00000
30 -25.6225 2.00000
31 -25.5703 2.00000
32 -25.5396 2.00000
33 -25.5019 2.00000
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35 -25.3190 2.00000
36 -25.0579 2.00000
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48 -13.0158 2.00000
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66 -9.9608 2.00000
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70 -9.7156 2.00000
71 -9.6769 2.00000
72 -9.5856 2.00000
73 -9.5493 2.00000
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75 -9.3511 2.00000
76 -9.3377 2.00000
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78 -9.2081 2.00000
79 -9.1556 2.00000
80 -9.0874 2.00000
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84 -8.8187 2.00000
85 -8.8041 2.00000
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91 -8.1818 2.00000
92 -8.1132 2.00000
93 -7.9039 2.00000
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95 -7.0918 2.00000
96 -6.9913 2.00000
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99 -6.6155 2.00000
100 -6.5447 2.00000
101 -6.4804 2.00000
102 -6.4362 2.00000
103 -6.4101 2.00000
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111 -5.9150 2.00000
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114 -5.8396 2.00000
115 -5.7897 2.00000
116 -5.7241 2.00000
117 -5.6795 2.00000
118 -5.6611 2.00000
119 -5.6205 2.00000
120 -5.5991 2.00000
121 -5.5460 2.00000
122 -5.5084 2.00000
123 -5.4976 2.00000
124 -5.4791 2.00000
125 -5.4535 2.00000
126 -5.4216 2.00000
127 -5.2820 2.00000
128 -5.2524 2.00000
129 -5.2179 2.00000
130 -5.1802 2.00000
131 -5.1555 2.00000
132 -5.1296 2.00000
133 -5.1046 2.00000
134 -5.0561 2.00000
135 -5.0264 2.00000
136 -4.9581 2.00000
137 -4.9510 2.00000
138 -4.9275 2.00000
139 -4.8904 2.00000
140 -4.8561 2.00000
141 -4.8224 2.00000
142 -4.8104 2.00000
143 -4.7541 2.00000
144 -4.7308 2.00000
145 -4.6892 2.00000
146 -4.6599 2.00000
147 -4.6399 2.00000
148 -4.5955 2.00000
149 -4.5631 2.00000
150 -4.4778 2.00000
151 -4.3856 2.00000
152 -4.3341 2.00000
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154 -4.2889 2.00000
155 -4.2767 2.00000
156 -4.2354 2.00000
157 -4.2060 2.00000
158 -4.1005 2.00000
159 -4.0685 2.00000
160 -4.0173 2.00000
161 -3.8769 2.00000
162 -3.7893 2.00000
163 -3.5836 2.00000
164 -3.4475 2.00000
165 -3.1926 2.00000
166 -3.0848 2.00000
167 -2.8011 2.00201
168 -2.7841 2.00294
169 -2.4647 2.00298
170 3.5043 0.00000
171 3.7888 0.00000
172 4.0695 0.00000
173 4.1920 0.00000
174 4.5234 0.00000
175 4.6006 0.00000
176 4.7210 0.00000
177 4.7944 0.00000
178 4.8888 0.00000
179 5.2055 0.00000
180 5.3150 0.00000
181 5.5685 0.00000
182 5.5921 0.00000
183 5.8499 0.00000
184 6.0536 0.00000
185 6.3571 0.00000
186 6.5833 0.00000
187 6.6545 0.00000
188 6.7488 0.00000
189 6.7952 0.00000
190 7.0242 0.00000
191 7.0865 0.00000
192 7.1903 0.00000
193 7.3249 0.00000
194 7.4001 0.00000
195 7.4345 0.00000
196 7.6012 0.00000
197 7.7947 0.00000
198 7.8173 0.00000
199 7.8919 0.00000
200 7.9514 0.00000
201 8.0386 0.00000
202 8.1724 0.00000
203 8.2221 0.00000
204 8.3280 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3316 2.00000
2 -28.2051 2.00000
3 -28.1085 2.00000
4 -28.0290 2.00000
5 -27.9929 2.00000
6 -27.7857 2.00000
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9 -27.4569 2.00000
10 -27.3923 2.00000
11 -27.3088 2.00000
12 -27.1647 2.00000
13 -27.0215 2.00000
14 -26.9389 2.00000
15 -26.8824 2.00000
16 -26.4701 2.00000
17 -26.4376 2.00000
18 -26.2901 2.00000
19 -26.2301 2.00000
20 -26.0249 2.00000
21 -26.0095 2.00000
22 -25.9572 2.00000
23 -25.9441 2.00000
24 -25.9188 2.00000
25 -25.8221 2.00000
26 -25.8115 2.00000
27 -25.7818 2.00000
28 -25.7570 2.00000
29 -25.6761 2.00000
30 -25.6239 2.00000
31 -25.5706 2.00000
32 -25.5403 2.00000
33 -25.4992 2.00000
34 -25.4756 2.00000
35 -25.3202 2.00000
36 -25.0588 2.00000
37 -22.5225 2.00000
38 -22.1893 2.00000
39 -15.8183 2.00000
40 -15.6432 2.00000
41 -15.5152 2.00000
42 -15.1498 2.00000
43 -14.8174 2.00000
44 -14.4787 2.00000
45 -14.1988 2.00000
46 -13.8246 2.00000
47 -13.4770 2.00000
48 -13.0360 2.00000
49 -12.6519 2.00000
50 -12.5642 2.00000
51 -12.1372 2.00000
52 -11.7864 2.00000
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55 -11.1300 2.00000
56 -10.9982 2.00000
57 -10.7432 2.00000
58 -10.6999 2.00000
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60 -10.3659 2.00000
61 -10.3236 2.00000
62 -10.3139 2.00000
63 -10.0981 2.00000
64 -10.0324 2.00000
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66 -9.9520 2.00000
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69 -9.7283 2.00000
70 -9.6780 2.00000
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80 -9.1232 2.00000
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85 -8.8188 2.00000
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90 -8.2551 2.00000
91 -8.1736 2.00000
92 -8.1340 2.00000
93 -7.8747 2.00000
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95 -7.1190 2.00000
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100 -6.5767 2.00000
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108 -6.0648 2.00000
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115 -5.7620 2.00000
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125 -5.4256 2.00000
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128 -5.2562 2.00000
129 -5.2498 2.00000
130 -5.1989 2.00000
131 -5.1813 2.00000
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133 -5.1027 2.00000
134 -5.0716 2.00000
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136 -4.9813 2.00000
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138 -4.9005 2.00000
139 -4.8606 2.00000
140 -4.8348 2.00000
141 -4.8241 2.00000
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148 -4.6066 2.00000
149 -4.5612 2.00000
150 -4.5129 2.00000
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155 -4.2638 2.00000
156 -4.2223 2.00000
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159 -4.0175 2.00000
160 -3.9643 2.00000
161 -3.9200 2.00000
162 -3.7652 2.00000
163 -3.5794 2.00000
164 -3.4483 2.00000
165 -3.2293 2.00000
166 -3.0823 2.00000
167 -2.8068 2.00177
168 -2.7800 2.00321
169 -2.4718 2.01722
170 3.5313 0.00000
171 3.7751 0.00000
172 4.0093 0.00000
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174 4.4682 0.00000
175 4.6379 0.00000
176 4.6579 0.00000
177 4.7995 0.00000
178 5.0126 0.00000
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180 5.3472 0.00000
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204 8.3055 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3423 2.00000
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3 -28.1068 2.00000
4 -28.0135 2.00000
5 -27.9821 2.00000
6 -27.8256 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1259.52079 -2692.01357 -5160.31133 87.74329 384.11851 -217.99696
Hartree 7123.72934 5890.89674 3590.79930 134.14387 207.78499 -193.82343
E(xc) -1775.46554 -1775.60440 -1775.71255 -0.30725 0.87214 -0.18044
Local -11061.76465 -8410.44396 -3638.81984 -232.27535 -537.57187 424.32960
n-local -1554.29537 -1551.23562 -1550.39538 -1.60837 2.99449 1.67095
augment 645.93616 649.10222 647.90199 1.26252 -7.44010 -1.96378
Kinetic 7261.92666 7254.28449 7244.96308 15.03473 -50.75067 -12.28061
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.5726824 -29.1325899 -35.6932334 3.9934426 0.0074838 -0.2446705
in kB -29.4392769 -63.1888640 -77.4189621 8.6618150 0.0162324 -0.5306927
external PRESSURE = -56.6823677 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.839E+02 0.849E+02 0.472E+03 0.111E+03 -.752E+02 -.523E+03 -.273E+02 -.964E+01 0.504E+02 0.163E-01 0.106E-01 0.837E-03
0.109E+03 0.393E+03 0.444E+02 -.144E+03 -.436E+03 -.525E+02 0.355E+02 0.437E+02 0.801E+01 0.185E-01 -.403E-03 0.408E-02
-.734E+02 0.256E+03 -.433E+03 0.110E+03 -.274E+03 0.473E+03 -.366E+02 0.182E+02 -.394E+02 0.201E-01 0.419E-02 0.913E-03
-.161E+03 0.438E+03 -.225E+03 0.184E+03 -.490E+03 0.229E+03 -.232E+02 0.530E+02 -.387E+01 -.433E-02 -.111E-02 0.375E-02
-.127E+03 0.139E+01 -.345E+03 0.151E+03 0.257E+02 0.381E+03 -.246E+02 -.270E+02 -.360E+02 -.478E-02 0.114E-01 -.162E-02
-.239E+03 0.287E+03 0.349E+03 0.258E+03 -.332E+03 -.376E+03 -.194E+02 0.454E+02 0.269E+02 -.539E-02 -.210E-02 -.440E-02
0.171E+03 -.790E+02 0.397E+03 -.211E+03 0.101E+03 -.430E+03 0.402E+02 -.217E+02 0.325E+02 -.769E-02 0.101E-01 0.218E-02
0.324E+03 0.257E+03 -.359E+03 -.361E+03 -.284E+03 0.388E+03 0.370E+02 0.270E+02 -.286E+02 0.222E-02 0.573E-02 -.116E-02
-.218E+03 -.330E+00 -.389E+03 0.260E+03 0.108E+02 0.425E+03 -.418E+02 -.105E+02 -.356E+02 -.637E-02 0.131E-01 -.159E-02
-.607E+02 0.418E+03 -.296E+03 0.655E+02 -.464E+03 0.324E+03 -.489E+01 0.463E+02 -.284E+02 -.813E-02 -.142E-02 -.157E-02
0.220E+03 0.185E+03 0.108E+03 -.262E+03 -.197E+03 -.145E+03 0.428E+02 0.122E+02 0.375E+02 0.190E-02 0.468E-02 -.589E-03
0.239E+03 -.428E+03 -.254E+03 -.278E+03 0.468E+03 0.264E+03 0.399E+02 -.403E+02 -.103E+02 0.243E-02 -.425E-02 -.187E-02
-.227E+03 -.309E+03 -.299E+03 0.272E+03 0.334E+03 0.319E+03 -.450E+02 -.244E+02 -.198E+02 -.551E-02 -.273E-02 -.216E-02
0.993E+02 -.192E+03 -.478E+03 -.107E+03 0.211E+03 0.529E+03 0.804E+01 -.188E+02 -.513E+02 0.277E-02 0.614E-02 0.454E-02
0.210E+03 0.135E+03 -.154E+03 -.260E+03 -.156E+03 0.137E+03 0.498E+02 0.214E+02 0.179E+02 0.621E-02 0.684E-02 -.476E-02
0.451E+02 0.235E+03 0.471E+03 -.334E+02 -.268E+03 -.515E+03 -.118E+02 0.326E+02 0.432E+02 -.541E-02 0.352E-02 0.270E-02
0.396E+03 -.122E+03 0.179E+03 -.453E+03 0.119E+03 -.174E+03 0.571E+02 0.319E+01 -.481E+01 0.141E-02 -.495E-02 -.219E-02
0.954E+02 0.237E+03 0.174E+03 -.109E+03 -.290E+03 -.182E+03 0.138E+02 0.527E+02 0.814E+01 -.385E-02 0.692E-02 -.478E-02
-.249E+03 -.102E+03 0.659E+02 0.303E+03 0.107E+03 -.773E+02 -.546E+02 -.424E+01 0.113E+02 -.118E-01 0.258E-03 -.706E-02
-.277E+03 -.296E+02 -.226E+03 0.305E+03 0.310E+02 0.272E+03 -.287E+02 -.140E+01 -.459E+02 -.623E-02 -.152E-01 -.113E-01
-.180E+03 0.165E+03 0.345E+03 0.205E+03 -.205E+03 -.380E+03 -.246E+02 0.400E+02 0.345E+02 -.138E-01 -.148E-01 -.635E-02
0.230E+03 -.166E+03 -.166E+03 -.251E+03 0.199E+03 0.204E+03 0.207E+02 -.335E+02 -.386E+02 0.926E-02 -.229E-02 0.448E-03
0.408E+03 -.621E+02 0.427E+03 -.439E+03 0.697E+02 -.473E+03 0.307E+02 -.749E+01 0.466E+02 0.422E-02 -.873E-02 0.524E-02
0.696E+02 0.190E+03 0.281E+03 -.761E+02 -.230E+03 -.318E+03 0.640E+01 0.395E+02 0.363E+02 -.710E-02 -.190E-01 -.409E-02
0.435E+03 -.161E+03 0.936E+02 -.484E+03 0.180E+03 -.790E+02 0.488E+02 -.188E+02 -.148E+02 -.491E-02 -.658E-02 -.624E-02
-.486E+03 0.765E+01 0.358E+03 0.538E+03 -.568E+01 -.374E+03 -.524E+02 -.209E+01 0.156E+02 -.171E-01 -.163E-01 -.121E-01
0.121E+03 -.133E+03 0.104E+02 -.133E+03 0.166E+03 0.282E+02 0.124E+02 -.333E+02 -.387E+02 -.106E-02 -.639E-02 -.134E-01
-.599E+02 -.399E+03 -.895E+02 0.703E+02 0.441E+03 0.846E+02 -.103E+02 -.417E+02 0.494E+01 -.125E-02 -.185E-02 0.618E-02
0.143E+02 0.170E+03 -.258E+03 -.333E+02 -.176E+03 0.295E+03 0.190E+02 0.589E+01 -.368E+02 0.529E-02 0.426E-02 -.176E-03
0.413E+02 0.145E+01 -.268E+02 -.469E+02 -.428E+01 0.273E+02 0.563E+01 0.280E+01 -.419E+00 -.572E-03 0.840E-03 0.391E-03
-.410E+02 -.408E+02 0.225E+02 0.441E+02 0.454E+02 -.251E+02 -.312E+01 -.460E+01 0.250E+01 -.162E-02 -.542E-03 -.140E-03
-----------------------------------------------------------------------------------------------
0.309E+02 -.436E+02 0.217E+02 -.142E-13 0.917E-12 -.149E-11 -.309E+02 0.435E+02 -.217E+02 -.217E-01 0.688E-01 -.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37744 5.11289 7.46600 0.201996 -0.146262 0.096017
2.20605 6.05544 7.97438 -0.022257 -0.172328 -0.032724
2.58871 5.96456 1.39444 0.286542 -0.390165 -0.231547
2.39583 4.21511 5.14719 0.152697 -0.156394 0.220172
3.49852 3.99432 6.22530 0.065212 -0.052125 -0.091392
4.22777 1.58343 6.22084 -0.173822 -0.032645 0.071088
0.73079 2.69686 6.72693 -0.004863 -0.127125 -0.123684
1.17393 3.22474 5.23560 0.047645 -0.146457 -0.043299
7.86061 3.59674 8.54363 -0.035683 -0.110308 0.110748
8.32718 2.52973 7.41486 -0.122093 -0.001169 0.191189
7.36406 6.21420 7.47402 -0.145236 -0.097964 -0.111381
7.03368 4.92847 8.33041 0.106565 0.083557 0.074826
6.72415 6.48464 4.69718 0.048092 0.011571 0.143730
7.49619 5.85036 5.93274 0.088330 -0.036000 -0.190885
8.48360 8.28786 3.99980 -0.101405 0.218256 0.137941
7.01105 7.93537 4.28847 -0.033298 0.143100 0.159348
7.88582 1.13387 2.17994 -0.058332 -0.001746 -0.109951
8.69006 0.63316 3.37019 -0.165919 0.053135 0.111982
3.72224 4.41778 8.59405 -0.013504 -0.073409 -0.175815
4.31343 6.03287 7.11544 0.040696 0.148639 0.250610
2.12070 7.14056 7.15967 -0.135306 0.057569 0.076148
1.93688 4.76773 1.36211 0.015960 0.171678 -0.002824
2.00638 6.72307 2.32510 -0.029159 0.385715 -0.022404
3.85353 5.74717 1.83403 0.201343 -0.055471 -0.189013
2.91886 4.02151 3.90515 0.063185 -0.098930 0.004380
2.02667 5.51961 5.19385 0.029549 0.035669 0.037249
4.67230 4.24805 5.58891 -0.099036 0.098437 0.132770
4.85336 1.83400 5.05554 -0.031847 -0.002826 0.103576
3.37481 0.55053 6.02168 0.217585 0.212409 -0.064713
5.10928 1.16096 7.15255 -0.006010 0.147487 -0.011169
1.26185 1.45791 6.81501 -0.179948 0.178399 0.012635
1.38742 3.51309 7.61700 0.071588 0.031547 -0.046127
1.67276 2.12569 4.61110 0.115173 0.218649 0.210238
0.19667 3.76524 4.46287 0.054683 -0.104156 0.195063
6.92470 2.89361 0.23101 0.159813 -0.257390 -0.094643
8.88954 3.84613 0.35303 0.011450 0.015143 0.089252
8.48157 1.39389 8.17328 -0.119070 0.205815 -0.041149
7.33971 2.28096 6.53908 0.077877 0.058428 0.026946
6.40889 7.14589 7.69643 -0.045802 -0.063671 -0.048353
-0.51681 6.74460 7.95139 0.100943 0.023714 -0.104016
6.86493 5.40264 0.56442 -0.077844 0.124952 -0.017378
5.87755 4.43358 7.86715 -0.188642 0.004215 -0.036273
7.05804 5.68046 3.64445 0.013444 -0.109511 -0.012101
5.38119 6.43413 4.83992 -0.005422 0.050960 0.222746
7.17684 4.53124 5.80774 0.031438 -0.124259 0.108547
-0.21137 5.94391 5.68023 -0.136291 0.130449 -0.092513
0.13968 8.32819 5.18542 -0.002416 -0.068609 -0.090214
-0.02781 7.34708 3.19801 -0.121031 -0.216292 -0.077285
6.51958 8.75142 5.27059 0.153679 -0.108069 -0.105753
6.29088 8.11464 3.14571 -0.149321 0.070618 0.062304
7.74645 0.11167 1.28528 -0.097990 0.016006 -0.268483
6.66192 1.58832 2.58117 -0.075060 -0.039561 -0.199331
0.95828 0.68000 2.96972 -0.069439 -0.136234 -0.103774
8.40933 1.50013 4.39562 0.020335 -0.030939 -0.179161
2.58501 6.62600 0.19116 0.131746 0.032630 0.030295
3.55154 2.68686 6.75569 -0.006156 0.095078 0.017171
1.23975 5.56647 8.04679 0.004257 -0.031269 0.094898
8.45153 1.96210 1.73056 -0.059619 -0.032541 -0.074514
-----------------------------------------------------------------------------------
total drift: 0.000932 0.003810 -0.003412
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.3465409382 eV
energy without entropy= -319.3598586722 energy(sigma->0) = -319.35098018
d Force = 0.7762190E-01[ 0.304E-01, 0.125E+00] d Energy = 0.7733038E-01 0.292E-03
d Force = 0.4429733E+02[ 0.441E+02, 0.445E+02] d Ewald = 0.4429746E+02-0.130E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.077330 1 .order -0.077622 -0.124878 -0.030366
(g-gl).g = 0.195E+00 g.g = 0.214E+00 gl.gl = 0.257E+00
g(Force) = 0.214E+00 g(Stress)= 0.000E+00 ortho = 0.252E-02
gamma = 0.76120
trial = 0.57807
opt step = 0.76849 (harmonic = 0.76380) maximal distance =0.05924318
next E = -319.351532 (d E = -0.08232)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2194539E-01 (-0.1433236E+01)
number of electron 338.0000001 magnetization
augmentation part 48.3680095 magnetization
free energy = -0.319324602606E+03 energy without entropy= -0.319337918818E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 2) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.2629999E-01 (-0.3195030E-01)
number of electron 338.0000001 magnetization
augmentation part 48.3730380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8957
0.8957
free energy = -0.319350902600E+03 energy without entropy= -0.319364100324E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.7662962E-04 (-0.4870345E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3700493 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5296
1.0401 2.0192
free energy = -0.319350979230E+03 energy without entropy= -0.319364205306E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 4) ---------------------------------------
eigenvalue-minimisations : 3594
total energy-change (2. order) :-0.6078399E-03 (-0.4705949E-03)
number of electron 338.0000001 magnetization
augmentation part 48.3682043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.3259 0.9151 0.6406
free energy = -0.319351587070E+03 energy without entropy= -0.319364877853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 5) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.5218079E-04 (-0.7692842E-04)
number of electron 338.0000001 magnetization
augmentation part 48.3685495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2681
2.4413 0.9040 0.8636 0.8636
free energy = -0.319351534889E+03 energy without entropy= -0.319364815335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 6) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.7538153E-04 (-0.4135743E-04)
number of electron 338.0000001 magnetization
augmentation part 48.3687627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2771
2.4595 0.9837 0.9837 0.9793 0.9793
free energy = -0.319351459508E+03 energy without entropy= -0.319364729091E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 67( 7) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1144454E-05 (-0.9200396E-05)
number of electron 338.0000001 magnetization
augmentation part 48.3687627 magnetization
free energy = -0.319351458363E+03 energy without entropy= -0.319364724219E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4041 2 -57.6207 3 -60.4458 4 -58.6962 5 -58.4914
6 -60.7478 7 -59.1695 8 -58.9829 9 -59.0864 10 -59.1566
11 -59.1724 12 -59.0074 13 -58.9044 14 -59.1060 15 -58.6778
16 -58.7531 17 -57.7663 18 -58.3964 19 -81.3112 20 -81.3626
21 -80.9787 22 -81.3430 23 -81.4327 24 -81.0847 25 -81.5104
26 -81.7906 27 -81.5099 28 -81.6676 29 -81.2871 30 -81.4505
31 -81.7706 32 -82.3271 33 -81.6039 34 -81.8668 35 -81.7041
36 -82.0713 37 -81.6807 38 -81.9766 39 -81.9026 40 -82.1029
41 -81.6855 42 -81.9101 43 -81.6546 44 -81.7026 45 -82.0870
46 -82.0625 47 -81.5150 48 -81.7318 49 -81.7039 50 -81.6676
51 -81.0563 52 -80.9877 53 -81.4982 54 -81.5664 55 -77.1650
56 -77.5152 57 -38.2513 58 -38.0365
E-fermi : -2.2954 XC(G=0): -7.9503 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3564 2.00000
2 -28.1936 2.00000
3 -28.1107 2.00000
4 -28.0280 2.00000
5 -27.9928 2.00000
6 -27.7883 2.00000
7 -27.7107 2.00000
8 -27.6135 2.00000
9 -27.4863 2.00000
10 -27.3939 2.00000
11 -27.2725 2.00000
12 -27.2018 2.00000
13 -27.0161 2.00000
14 -26.9320 2.00000
15 -26.8809 2.00000
16 -26.4860 2.00000
17 -26.4399 2.00000
18 -26.2881 2.00000
19 -26.2258 2.00000
20 -26.0260 2.00000
21 -25.9935 2.00000
22 -25.9719 2.00000
23 -25.9351 2.00000
24 -25.8959 2.00000
25 -25.8432 2.00000
26 -25.8095 2.00000
27 -25.7893 2.00000
28 -25.7522 2.00000
29 -25.6719 2.00000
30 -25.6226 2.00000
31 -25.5636 2.00000
32 -25.5307 2.00000
33 -25.4670 2.00000
34 -25.4556 2.00000
35 -25.3260 2.00000
36 -25.0594 2.00000
37 -22.5317 2.00000
38 -22.1827 2.00000
39 -15.8280 2.00000
40 -15.6345 2.00000
41 -15.4968 2.00000
42 -15.1636 2.00000
43 -14.8294 2.00000
44 -14.4941 2.00000
45 -14.1647 2.00000
46 -13.8553 2.00000
47 -13.4751 2.00000
48 -13.0142 2.00000
49 -12.6756 2.00000
50 -12.5367 2.00000
51 -12.1429 2.00000
52 -11.8021 2.00000
53 -11.5321 2.00000
54 -11.2928 2.00000
55 -11.1101 2.00000
56 -11.0546 2.00000
57 -10.7608 2.00000
58 -10.6817 2.00000
59 -10.5192 2.00000
60 -10.4466 2.00000
61 -10.2786 2.00000
62 -10.1711 2.00000
63 -10.1364 2.00000
64 -10.0852 2.00000
65 -10.0200 2.00000
66 -9.9630 2.00000
67 -9.9102 2.00000
68 -9.7555 2.00000
69 -9.7365 2.00000
70 -9.7114 2.00000
71 -9.6729 2.00000
72 -9.5893 2.00000
73 -9.5428 2.00000
74 -9.4639 2.00000
75 -9.3585 2.00000
76 -9.3470 2.00000
77 -9.2881 2.00000
78 -9.2081 2.00000
79 -9.1595 2.00000
80 -9.0862 2.00000
81 -9.0563 2.00000
82 -9.0142 2.00000
83 -8.9503 2.00000
84 -8.8150 2.00000
85 -8.7954 2.00000
86 -8.7380 2.00000
87 -8.6944 2.00000
88 -8.5241 2.00000
89 -8.5059 2.00000
90 -8.2478 2.00000
91 -8.1779 2.00000
92 -8.1088 2.00000
93 -7.9079 2.00000
94 -7.2469 2.00000
95 -7.0970 2.00000
96 -6.9900 2.00000
97 -6.8332 2.00000
98 -6.7904 2.00000
99 -6.6158 2.00000
100 -6.5528 2.00000
101 -6.4839 2.00000
102 -6.4404 2.00000
103 -6.4091 2.00000
104 -6.3734 2.00000
105 -6.2843 2.00000
106 -6.2288 2.00000
107 -6.1924 2.00000
108 -6.0855 2.00000
109 -6.0501 2.00000
110 -6.0084 2.00000
111 -5.9145 2.00000
112 -5.8726 2.00000
113 -5.8680 2.00000
114 -5.8324 2.00000
115 -5.7940 2.00000
116 -5.7330 2.00000
117 -5.6803 2.00000
118 -5.6613 2.00000
119 -5.6205 2.00000
120 -5.6026 2.00000
121 -5.5489 2.00000
122 -5.5128 2.00000
123 -5.4986 2.00000
124 -5.4771 2.00000
125 -5.4542 2.00000
126 -5.4235 2.00000
127 -5.2829 2.00000
128 -5.2545 2.00000
129 -5.2192 2.00000
130 -5.1781 2.00000
131 -5.1551 2.00000
132 -5.1273 2.00000
133 -5.0992 2.00000
134 -5.0588 2.00000
135 -5.0233 2.00000
136 -4.9604 2.00000
137 -4.9432 2.00000
138 -4.9279 2.00000
139 -4.8899 2.00000
140 -4.8615 2.00000
141 -4.8263 2.00000
142 -4.8117 2.00000
143 -4.7565 2.00000
144 -4.7333 2.00000
145 -4.6890 2.00000
146 -4.6609 2.00000
147 -4.6385 2.00000
148 -4.5866 2.00000
149 -4.5603 2.00000
150 -4.4817 2.00000
151 -4.3709 2.00000
152 -4.3324 2.00000
153 -4.3220 2.00000
154 -4.2824 2.00000
155 -4.2654 2.00000
156 -4.2346 2.00000
157 -4.1947 2.00000
158 -4.1026 2.00000
159 -4.0671 2.00000
160 -4.0188 2.00000
161 -3.8761 2.00000
162 -3.7861 2.00000
163 -3.5836 2.00000
164 -3.4439 2.00000
165 -3.1886 2.00000
166 -3.0851 2.00000
167 -2.8107 2.00163
168 -2.7794 2.00329
169 -2.4655 2.00366
170 3.5199 0.00000
171 3.7964 0.00000
172 4.0624 0.00000
173 4.1883 0.00000
174 4.5212 0.00000
175 4.6003 0.00000
176 4.7108 0.00000
177 4.7886 0.00000
178 4.8903 0.00000
179 5.2099 0.00000
180 5.3150 0.00000
181 5.5595 0.00000
182 5.5942 0.00000
183 5.8553 0.00000
184 6.0546 0.00000
185 6.3583 0.00000
186 6.5763 0.00000
187 6.6573 0.00000
188 6.7485 0.00000
189 6.8008 0.00000
190 7.0287 0.00000
191 7.0945 0.00000
192 7.1832 0.00000
193 7.3161 0.00000
194 7.3883 0.00000
195 7.4363 0.00000
196 7.6059 0.00000
197 7.8005 0.00000
198 7.8207 0.00000
199 7.8974 0.00000
200 7.9631 0.00000
201 8.0400 0.00000
202 8.1625 0.00000
203 8.2189 0.00000
204 8.3172 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3402 2.00000
2 -28.2066 2.00000
3 -28.1170 2.00000
4 -28.0379 2.00000
5 -27.9952 2.00000
6 -27.7890 2.00000
7 -27.7082 2.00000
8 -27.6068 2.00000
9 -27.4699 2.00000
10 -27.4057 2.00000
11 -27.3110 2.00000
12 -27.1650 2.00000
13 -27.0089 2.00000
14 -26.9419 2.00000
15 -26.8830 2.00000
16 -26.4769 2.00000
17 -26.4410 2.00000
18 -26.2877 2.00000
19 -26.2359 2.00000
20 -26.0226 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.205 13.571 0.001 0.004 0.009 -0.003 -0.014 -0.029
13.571 18.046 0.001 0.006 0.012 -0.004 -0.018 -0.038
0.001 0.001 -4.370 0.009 -0.006 8.567 -0.017 0.012
0.004 0.006 0.009 -4.371 -0.001 -0.017 8.569 0.002
0.009 0.012 -0.006 -0.001 -4.367 0.012 0.002 8.561
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-0.014 -0.018 -0.017 8.569 0.002 0.034 -18.939 -0.004
-0.029 -0.038 0.012 0.002 8.561 -0.024 -0.004 -18.922
total augmentation occupancy for first ion, spin component: 1
6.852 -3.156 0.174 0.275 0.367 0.032 0.055 0.083
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0.174 -0.117 1.419 0.076 -0.093 0.129 -0.015 0.004
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0.083 -0.058 0.004 -0.008 0.117 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1263.04389 -2701.30506 -5161.98516 89.48057 388.97941 -212.41370
Hartree 7118.65160 5882.96831 3589.30083 135.34872 210.19363 -191.65102
E(xc) -1775.45055 -1775.59465 -1775.70241 -0.30232 0.88041 -0.16339
Local -11053.11209 -8393.34139 -3635.52446 -235.13504 -544.38167 417.20861
n-local -1554.33943 -1551.16816 -1550.43328 -1.61444 3.01238 1.60860
augment 645.99597 649.06867 647.92375 1.24757 -7.48473 -2.01789
Kinetic 7261.99598 7254.13548 7244.80440 15.02991 -51.35892 -12.68838
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.4209017 -29.3552988 -35.7348207 4.0549714 -0.1594852 -0.1171668
in kB -29.1100632 -63.6719218 -77.5091654 8.7952714 -0.3459249 -0.2541359
external PRESSURE = -56.7637168 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.814E+02 -.223E+02 -.280E+02 -.912E+02 0.212E+02 0.232E+02 0.101E+02 0.851E+00 0.490E+01 0.231E-03 0.186E-02 -.461E-03
0.611E+02 -.386E+02 -.803E+02 -.652E+02 0.285E+02 0.792E+02 0.409E+01 0.986E+01 0.106E+01 -.106E-02 0.592E-03 0.187E-02
-.336E+02 -.850E+02 -.184E+02 0.340E+02 0.848E+02 0.161E+02 -.952E-01 -.370E+00 0.191E+01 -.513E-03 -.571E-03 -.164E-02
-.234E+02 0.199E+02 0.480E+02 0.233E+02 -.267E+02 -.407E+02 0.346E+00 0.652E+01 -.701E+01 -.335E-03 0.435E-02 0.442E-04
0.428E+02 -.479E+01 -.162E+02 -.499E+02 0.101E+02 0.176E+02 0.721E+01 -.532E+01 -.157E+01 0.186E-02 0.367E-02 -.585E-03
0.106E+02 0.907E+02 -.309E+02 -.115E+02 -.898E+02 0.310E+02 0.538E+00 -.113E+01 -.276E-01 0.196E-02 0.822E-03 0.735E-05
0.505E+02 0.259E+02 -.121E+01 -.587E+02 -.235E+02 -.577E+01 0.819E+01 -.260E+01 0.676E+01 -.354E-02 0.313E-02 0.359E-03
-.111E+02 -.680E+01 0.350E+01 0.147E+02 0.104E+02 0.466E+01 -.349E+01 -.394E+01 -.829E+01 -.301E-02 0.514E-02 0.750E-03
-.149E+02 0.760E+01 -.298E+02 0.140E+02 -.486E+01 0.199E+02 0.839E+00 -.283E+01 0.101E+02 -.173E-02 0.216E-02 -.851E-03
-.318E+02 0.570E+01 -.602E+02 0.371E+02 0.232E+01 0.613E+02 -.530E+01 -.800E+01 -.760E+00 -.361E-02 0.120E-02 -.115E-02
0.561E+01 -.535E+02 -.592E+02 -.707E+01 0.449E+02 0.552E+02 0.124E+01 0.845E+01 0.389E+01 0.486E-03 -.373E-03 -.152E-02
-.659E+02 -.466E+02 -.915E+02 0.749E+02 0.475E+02 0.868E+02 -.874E+01 -.752E+00 0.477E+01 0.141E-03 0.152E-02 -.149E-02
0.243E+02 -.487E+02 0.385E+02 -.183E+02 0.542E+02 -.336E+02 -.584E+01 -.549E+01 -.468E+01 0.182E-02 -.207E-02 -.404E-03
0.621E+02 -.116E+03 -.118E+02 -.687E+02 0.124E+03 0.140E+02 0.679E+01 -.829E+01 -.233E+01 -.117E-03 -.339E-03 -.135E-02
0.346E+01 -.288E+02 0.797E+02 -.103E+02 0.350E+02 -.816E+02 0.683E+01 -.595E+01 0.209E+01 -.253E-02 -.233E-02 -.721E-03
0.349E+02 -.352E+01 0.528E+02 -.276E+02 -.222E+01 -.516E+02 -.742E+01 0.587E+01 -.100E+01 0.679E-03 -.275E-02 -.146E-02
-.415E+02 -.863E+02 0.104E+03 0.501E+02 0.919E+02 -.103E+03 -.867E+01 -.557E+01 -.132E+01 -.219E-02 -.198E-02 0.371E-03
-.724E+01 0.956E+01 0.147E+03 -.194E+00 -.151E+02 -.152E+03 0.733E+01 0.559E+01 0.510E+01 -.410E-02 -.293E-02 0.411E-03
-.684E+02 0.263E+03 -.442E+03 0.827E+02 -.291E+03 0.485E+03 -.144E+02 0.280E+02 -.437E+02 0.181E-02 0.281E-02 0.511E-02
-.677E+02 -.408E+03 -.346E+02 0.105E+03 0.445E+03 0.205E+02 -.370E+02 -.376E+02 0.143E+02 0.657E-02 -.359E-03 -.808E-03
-.191E+02 -.423E+03 0.186E+02 0.154E+02 0.468E+03 -.513E+02 0.353E+01 -.448E+02 0.328E+02 -.372E-02 -.766E-02 0.412E-02
0.967E+02 0.312E+03 -.107E+03 -.122E+03 -.360E+03 0.108E+03 0.249E+02 0.481E+02 -.591E+00 0.199E-02 0.159E-01 0.101E-01
-.147E+02 -.329E+03 -.120E+03 -.110E+02 0.363E+03 0.161E+03 0.255E+02 -.336E+02 -.412E+02 0.707E-03 0.114E-01 0.614E-02
-.359E+03 -.493E+02 -.137E+03 0.411E+03 0.403E+02 0.155E+03 -.518E+02 0.899E+01 -.181E+02 0.421E-02 0.637E-02 0.445E-02
-.210E+03 0.958E+02 0.514E+03 0.232E+03 -.103E+03 -.565E+03 -.219E+02 0.700E+01 0.510E+02 0.888E-04 0.690E-02 0.391E-02
-.365E+02 -.374E+03 0.172E+03 0.216E+02 0.428E+03 -.173E+03 0.149E+02 -.543E+02 0.737E+00 -.670E-03 0.117E-02 0.104E-02
-.177E+03 0.113E+02 0.307E+03 0.225E+03 -.104E+01 -.333E+03 -.480E+02 -.102E+02 0.265E+02 0.640E-02 0.426E-02 0.333E-02
-.836E+02 0.845E+02 0.474E+03 0.111E+03 -.748E+02 -.524E+03 -.271E+02 -.967E+01 0.507E+02 0.990E-02 0.650E-02 -.275E-03
0.110E+03 0.393E+03 0.439E+02 -.145E+03 -.436E+03 -.520E+02 0.352E+02 0.435E+02 0.798E+01 0.123E-01 0.129E-02 0.249E-02
-.730E+02 0.257E+03 -.433E+03 0.110E+03 -.275E+03 0.472E+03 -.368E+02 0.183E+02 -.395E+02 0.134E-01 0.286E-02 0.799E-03
-.161E+03 0.438E+03 -.224E+03 0.184E+03 -.490E+03 0.228E+03 -.232E+02 0.528E+02 -.384E+01 -.216E-02 -.129E-02 0.245E-02
-.127E+03 0.422E+00 -.345E+03 0.152E+03 0.269E+02 0.382E+03 -.247E+02 -.273E+02 -.362E+02 -.305E-02 0.688E-02 -.104E-02
-.238E+03 0.287E+03 0.348E+03 0.257E+03 -.331E+03 -.374E+03 -.191E+02 0.447E+02 0.266E+02 -.244E-02 -.345E-02 -.398E-02
0.171E+03 -.788E+02 0.397E+03 -.212E+03 0.100E+03 -.430E+03 0.403E+02 -.216E+02 0.328E+02 -.491E-02 0.566E-02 0.102E-02
0.322E+03 0.256E+03 -.359E+03 -.359E+03 -.283E+03 0.388E+03 0.370E+02 0.269E+02 -.286E+02 0.181E-02 0.342E-02 -.122E-02
-.219E+03 -.633E+00 -.389E+03 0.260E+03 0.112E+02 0.425E+03 -.417E+02 -.105E+02 -.356E+02 -.363E-02 0.767E-02 -.156E-02
-.615E+02 0.418E+03 -.296E+03 0.663E+02 -.464E+03 0.324E+03 -.492E+01 0.462E+02 -.283E+02 -.506E-02 0.439E-03 -.198E-02
0.218E+03 0.185E+03 0.109E+03 -.262E+03 -.197E+03 -.147E+03 0.431E+02 0.124E+02 0.377E+02 0.280E-02 0.277E-02 0.564E-03
0.238E+03 -.427E+03 -.254E+03 -.278E+03 0.468E+03 0.264E+03 0.399E+02 -.402E+02 -.103E+02 0.184E-02 -.269E-02 -.159E-02
-.228E+03 -.309E+03 -.298E+03 0.274E+03 0.333E+03 0.318E+03 -.452E+02 -.244E+02 -.199E+02 -.398E-02 -.201E-02 -.219E-02
0.986E+02 -.191E+03 -.477E+03 -.107E+03 0.210E+03 0.528E+03 0.785E+01 -.187E+02 -.512E+02 0.188E-02 0.339E-02 0.305E-02
0.210E+03 0.135E+03 -.155E+03 -.260E+03 -.156E+03 0.137E+03 0.500E+02 0.215E+02 0.180E+02 0.429E-02 0.359E-02 -.324E-02
0.453E+02 0.237E+03 0.471E+03 -.336E+02 -.269E+03 -.515E+03 -.117E+02 0.327E+02 0.433E+02 -.397E-02 0.189E-02 0.226E-02
0.396E+03 -.123E+03 0.178E+03 -.453E+03 0.120E+03 -.173E+03 0.570E+02 0.321E+01 -.487E+01 0.541E-03 -.294E-02 -.791E-03
0.942E+02 0.238E+03 0.175E+03 -.108E+03 -.291E+03 -.183E+03 0.138E+02 0.530E+02 0.813E+01 -.196E-02 0.474E-02 -.253E-02
-.250E+03 -.102E+03 0.664E+02 0.304E+03 0.106E+03 -.778E+02 -.544E+02 -.424E+01 0.113E+02 -.879E-02 -.435E-03 -.401E-02
-.278E+03 -.302E+02 -.225E+03 0.307E+03 0.316E+02 0.270E+03 -.289E+02 -.141E+01 -.457E+02 -.331E-02 -.847E-02 -.660E-02
-.180E+03 0.166E+03 0.345E+03 0.204E+03 -.207E+03 -.380E+03 -.243E+02 0.403E+02 0.345E+02 -.915E-02 -.959E-02 -.468E-02
0.228E+03 -.165E+03 -.166E+03 -.248E+03 0.199E+03 0.204E+03 0.206E+02 -.335E+02 -.384E+02 0.551E-02 -.403E-04 0.103E-02
0.409E+03 -.626E+02 0.425E+03 -.440E+03 0.702E+02 -.471E+03 0.308E+02 -.744E+01 0.464E+02 0.234E-02 -.439E-02 0.368E-02
0.701E+02 0.189E+03 0.282E+03 -.765E+02 -.229E+03 -.318E+03 0.637E+01 0.395E+02 0.363E+02 -.438E-02 -.111E-01 -.280E-02
0.435E+03 -.162E+03 0.927E+02 -.484E+03 0.180E+03 -.783E+02 0.488E+02 -.188E+02 -.146E+02 -.355E-02 -.385E-02 -.390E-02
-.485E+03 0.597E+01 0.357E+03 0.538E+03 -.388E+01 -.373E+03 -.524E+02 -.223E+01 0.156E+02 -.992E-02 -.921E-02 -.765E-02
0.119E+03 -.134E+03 0.110E+02 -.131E+03 0.167E+03 0.274E+02 0.119E+02 -.333E+02 -.386E+02 0.124E-03 -.411E-02 -.870E-02
-.594E+02 -.396E+03 -.881E+02 0.699E+02 0.438E+03 0.831E+02 -.103E+02 -.414E+02 0.510E+01 -.988E-03 -.203E-02 0.355E-02
0.163E+02 0.170E+03 -.259E+03 -.356E+02 -.176E+03 0.295E+03 0.194E+02 0.609E+01 -.367E+02 0.258E-02 0.130E-02 -.341E-03
0.412E+02 0.153E+01 -.269E+02 -.468E+02 -.435E+01 0.275E+02 0.562E+01 0.279E+01 -.425E+00 -.418E-03 0.386E-03 0.205E-03
-.408E+02 -.410E+02 0.225E+02 0.438E+02 0.455E+02 -.250E+02 -.310E+01 -.460E+01 0.251E+01 -.102E-02 -.365E-03 -.244E-04
-----------------------------------------------------------------------------------------------
0.305E+02 -.431E+02 0.206E+02 -.526E-12 0.611E-12 0.842E-12 -.305E+02 0.430E+02 -.206E+02 -.115E-01 0.386E-01 -.842E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37709 5.11273 7.46796 0.256178 -0.171025 0.152642
2.20528 6.05470 7.97805 -0.022378 -0.218205 -0.017069
2.59058 5.97347 1.40296 0.297202 -0.583566 -0.377031
2.39583 4.21544 5.14843 0.194288 -0.277987 0.269698
3.49931 3.99278 6.22880 0.032939 -0.033456 -0.115603
4.23573 1.58757 6.22225 -0.324795 -0.145572 0.040164
0.73336 2.69799 6.72868 -0.031744 -0.243122 -0.208038
1.17337 3.22598 5.23727 0.164673 -0.353231 -0.136926
7.86159 3.59770 8.54240 -0.052010 -0.088633 0.124086
8.32827 2.52945 7.41246 -0.033082 0.026052 0.304874
7.36417 6.21693 7.47205 -0.227799 -0.202554 -0.073954
7.03109 4.92943 8.33014 0.236746 0.120710 0.090339
6.72034 6.48546 4.69658 0.059207 0.016363 0.204196
7.49215 5.84896 5.93110 0.149740 0.054338 -0.186302
8.48231 8.28565 3.99510 -0.046782 0.241568 0.224150
7.01236 7.93684 4.29004 -0.145665 0.136806 0.191002
7.87949 1.12682 2.17562 -0.087956 0.069441 -0.181051
8.68734 0.62984 3.36170 -0.104790 0.077495 0.227407
3.72152 4.41598 8.59842 -0.027157 -0.024358 -0.234472
4.31555 6.03224 7.11605 -0.039345 0.113977 0.287430
2.11863 7.13870 7.16355 -0.135063 0.087370 0.055545
1.93737 4.77307 1.37679 0.030353 0.253227 0.003408
2.01341 6.73553 2.32828 -0.084596 0.461234 0.052895
3.85565 5.75282 1.83876 0.221164 -0.040108 -0.178829
2.91728 4.01843 3.90700 0.090063 -0.064612 -0.007129
2.02876 5.51820 5.19760 0.003615 0.106573 0.017766
4.67352 4.24710 5.59429 -0.095957 0.100583 0.111196
4.85559 1.83875 5.05619 0.015020 0.021217 0.058969
3.38381 0.54986 6.02278 0.247956 0.246509 -0.049934
5.11741 1.16581 7.15089 0.045470 0.145591 0.039056
1.26545 1.45703 6.81721 -0.200454 0.241612 0.000790
1.38778 3.51314 7.61606 0.111402 0.076356 0.012373
1.67456 2.12115 4.60780 0.047327 0.401318 0.337096
0.19899 3.76360 4.46289 0.006502 -0.076720 0.187944
6.92574 2.89448 0.23021 0.166175 -0.265019 -0.098020
8.89020 3.84877 0.35240 0.005650 0.006688 0.072421
8.48292 1.39362 8.17141 -0.119823 0.199864 -0.018130
7.34357 2.28004 6.53951 -0.005697 0.052149 -0.079556
6.40791 7.14683 7.69536 -0.046683 -0.033763 -0.052673
-0.51807 6.74519 7.94923 0.145916 0.051916 -0.103088
6.86562 5.40354 0.56611 -0.091518 0.111610 -0.070118
5.87780 4.43441 7.86669 -0.251402 -0.015473 -0.032402
7.05170 5.68178 3.64425 0.023473 -0.128221 -0.046988
5.37745 6.43478 4.84061 0.001562 0.081493 0.217086
7.17505 4.53190 5.80713 0.006718 -0.194893 0.103793
-0.21448 5.94298 5.67643 -0.142899 0.134135 -0.090350
0.14474 8.32645 5.17953 -0.037224 -0.059811 -0.155157
-0.03628 7.34107 3.19480 -0.085491 -0.232966 -0.115011
6.52300 8.75621 5.27250 0.183667 -0.153521 -0.136480
6.28844 8.11523 3.14948 -0.152369 0.089154 0.042679
7.74108 0.10423 1.28174 -0.102779 -0.004509 -0.278892
6.65443 1.58201 2.57427 -0.054922 -0.055966 -0.178770
0.95466 0.67810 2.95764 -0.086359 -0.151215 -0.110309
8.41448 1.50043 4.38817 -0.019964 -0.074155 -0.227457
2.58509 6.62490 0.19358 0.143271 0.083961 0.077523
3.55189 2.68440 6.75702 0.001009 0.151386 0.028859
1.23855 5.56514 8.05132 0.027934 -0.028976 0.095255
8.44303 1.95575 1.72429 -0.058518 -0.039056 -0.070907
-----------------------------------------------------------------------------------
total drift: 0.003029 0.001372 -0.004315
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.3514583631 eV
energy without entropy= -319.3647242193 energy(sigma->0) = -319.35588032
d Force = 0.5167368E-02[ 0.332E-03, 0.100E-01] d Energy = 0.4917425E-02 0.250E-03
d Force = 0.1448839E+02[ 0.145E+02, 0.145E+02] d Ewald = 0.1448840E+02-0.166E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2182606E+00 (-0.1442777E+02)
number of electron 338.0000005 magnetization
augmentation part 48.3709213 magnetization
free energy = -0.319133198940E+03 energy without entropy= -0.319146150025E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.2950457E+00 (-0.3413006E+00)
number of electron 338.0000005 magnetization
augmentation part 48.3999177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
0.8647
free energy = -0.319428244690E+03 energy without entropy= -0.319440892666E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.2733702E-02 (-0.4658664E-02)
number of electron 338.0000005 magnetization
augmentation part 48.3791255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5098
1.0045 2.0151
free energy = -0.319425510988E+03 energy without entropy= -0.319438244170E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5252238E-02 (-0.4702186E-02)
number of electron 338.0000005 magnetization
augmentation part 48.3668913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.2756 0.8918 0.6317
free energy = -0.319430763226E+03 energy without entropy= -0.319443597282E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 5) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.1655547E-03 (-0.8906333E-03)
number of electron 338.0000005 magnetization
augmentation part 48.3695269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
2.4344 0.8981 0.9101 0.9101
free energy = -0.319430597671E+03 energy without entropy= -0.319443359655E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.7411588E-03 (-0.4200827E-03)
number of electron 338.0000005 magnetization
augmentation part 48.3698273 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
2.4474 1.0410 1.0410 0.9431 0.9431
free energy = -0.319429856512E+03 energy without entropy= -0.319442568687E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 7) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.2805993E-04 (-0.1020613E-03)
number of electron 338.0000005 magnetization
augmentation part 48.3729947 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.4598 0.9803 0.9803 1.1415 1.1415 0.8045
free energy = -0.319429828452E+03 energy without entropy= -0.319442494399E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 8) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1438257E-04 (-0.6866161E-05)
number of electron 338.0000005 magnetization
augmentation part 48.3721218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.4594 1.8427 1.0422 1.0422 1.0067 0.8864 0.8864
free energy = -0.319429814070E+03 energy without entropy= -0.319442470280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 68( 9) ---------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) : 0.3808564E-05 (-0.2509341E-05)
number of electron 338.0000005 magnetization
augmentation part 48.3721218 magnetization
free energy = -0.319429810261E+03 energy without entropy= -0.319442452817E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4006 2 -57.6039 3 -60.4229 4 -58.6801 5 -58.4975
6 -60.7545 7 -59.1524 8 -58.9825 9 -59.0945 10 -59.1574
11 -59.1688 12 -59.0076 13 -58.8993 14 -59.1137 15 -58.6756
16 -58.7746 17 -57.7722 18 -58.4281 19 -81.3642 20 -81.3355
21 -80.9461 22 -81.4108 23 -81.2347 24 -81.1384 25 -81.4911
26 -81.7548 27 -81.5508 28 -81.6505 29 -81.3468 30 -81.4650
31 -81.8272 32 -82.3077 33 -81.6005 34 -81.9082 35 -81.7537
36 -82.0622 37 -81.7355 38 -82.0039 39 -81.9236 40 -82.0623
41 -81.7027 42 -81.8701 43 -81.6173 44 -81.6991 45 -82.0887
46 -82.0857 47 -81.5539 48 -81.6243 49 -81.8032 50 -81.6306
51 -81.0392 52 -81.0035 53 -81.4619 54 -81.6550 55 -77.1303
56 -77.5326 57 -38.2646 58 -38.0607
E-fermi : -2.2810 XC(G=0): -7.9514 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3721 2.00000
2 -28.2485 2.00000
3 -28.1524 2.00000
4 -27.9918 2.00000
5 -27.9350 2.00000
6 -27.7911 2.00000
7 -27.7197 2.00000
8 -27.6045 2.00000
9 -27.5026 2.00000
10 -27.4111 2.00000
11 -27.2726 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.570 18.045 0.001 0.006 0.012 -0.004 -0.019 -0.038
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0.005 0.006 0.009 -4.371 -0.001 -0.017 8.569 0.002
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-0.029 -0.038 0.011 0.002 8.561 -0.023 -0.004 -18.922
total augmentation occupancy for first ion, spin component: 1
6.835 -3.147 0.155 0.290 0.363 0.028 0.059 0.081
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0.081 -0.057 0.004 -0.007 0.116 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1263.27137 -2712.23894 -5180.19479 103.03758 392.37271 -199.33206
Hartree 7115.71033 5863.33661 3581.41076 141.03787 217.42717 -188.45860
E(xc) -1775.48583 -1775.58824 -1775.78320 -0.27298 0.86259 -0.11935
Local -11050.44544 -8360.18674 -3611.29537 -253.13997 -555.88301 402.99521
n-local -1554.45223 -1551.23496 -1550.53163 -1.64902 3.28474 1.58750
augment 646.13225 648.78955 648.17009 1.12131 -7.53043 -2.20251
Kinetic 7262.73690 7251.90414 7246.75161 14.17727 -51.94638 -14.50066
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.1939000 -29.3370885 -35.5910328 4.3120633 -1.4126111 -0.0304740
in kB -28.6176943 -63.6324234 -77.1972881 9.3529063 -3.0639668 -0.0660984
external PRESSURE = -56.4824686 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.305E+02 -.442E+02 0.198E+02 0.185E-12 -.355E-13 -.103E-11 -.305E+02 0.443E+02 -.199E+02 -.418E-01 -.836E-01 0.473E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38293 5.10771 7.47764 0.043157 -0.004172 0.031932
2.20247 6.04676 7.98810 0.151252 -0.033231 -0.009090
2.60386 5.98340 1.41729 0.000589 -0.039927 -0.115259
2.40101 4.20899 5.15920 0.072788 -0.147598 0.083745
3.50245 3.98749 6.23571 -0.036843 0.087858 0.045103
4.24986 1.59552 6.22735 -0.223403 -0.070265 -0.027742
0.73989 2.69476 6.72813 -0.183287 -0.053230 -0.159826
1.17618 3.22014 5.23841 0.308424 -0.334519 0.018243
7.86302 3.59810 8.54221 -0.027273 0.076411 0.080910
8.33054 2.52936 7.41370 0.185436 0.204597 0.211250
7.35840 6.21934 7.46443 -0.095081 -0.205160 0.042986
7.03000 4.93540 8.33178 0.092208 -0.029292 0.012656
6.71101 6.48825 4.70032 0.023845 -0.053360 0.077051
7.48461 5.84643 5.92146 0.082041 0.070108 0.046284
8.47738 8.28576 3.98764 0.107987 -0.201866 0.021688
7.01221 7.94469 4.29963 -0.222291 -0.125087 -0.064419
7.85903 1.10849 2.15844 -0.132794 0.002312 -0.251917
8.67678 0.62242 3.34350 0.070309 -0.018580 0.013480
3.71872 4.41019 8.60467 0.038398 -0.064719 -0.099936
4.32059 6.03347 7.12546 -0.192510 0.012523 0.347724
2.10909 7.13569 7.17612 -0.109227 -0.012911 0.074736
1.93960 4.79508 1.41888 0.008290 0.181150 -0.012594
2.03128 6.78348 2.33877 0.183388 0.073109 -0.259804
3.86759 5.76793 1.84751 0.233334 -0.083347 -0.134168
2.91517 4.00791 3.91211 0.142189 0.027929 0.096703
2.03482 5.51701 5.20880 0.030948 -0.065043 -0.004315
4.67444 4.24704 5.61264 0.071342 0.122658 -0.071429
4.86236 1.85288 5.05962 0.095205 0.089772 -0.045001
3.41618 0.55453 6.02459 -0.020569 0.012600 -0.025202
5.14187 1.18357 7.14720 0.084861 0.124688 0.165666
1.27041 1.46096 6.82350 -0.084007 -0.002373 -0.015803
1.39176 3.51534 7.61368 0.109251 0.090941 0.024139
1.68099 2.11885 4.60734 0.028786 0.258161 0.292880
0.20582 3.75685 4.46794 -0.118278 0.011461 0.106536
6.93314 2.88990 0.22532 0.070886 -0.239888 -0.027175
8.89223 3.85650 0.35256 -0.010076 -0.027952 0.053359
8.48358 1.39817 8.16560 -0.078308 -0.021424 0.171268
7.35446 2.27882 6.53863 -0.177780 0.052920 -0.255492
6.40389 7.14865 7.69089 -0.022795 -0.001424 -0.063722
-0.51779 6.74828 7.94031 0.013608 0.007221 -0.176163
6.86515 5.40909 0.56907 -0.092051 0.067589 -0.193013
5.87182 4.43635 7.86448 0.007803 0.031095 0.133364
7.03416 5.68215 3.64241 -0.018892 -0.030483 0.033512
5.36678 6.43881 4.84836 0.094233 0.143297 0.204121
7.17008 4.52861 5.80814 0.001367 -0.204839 0.038503
-0.22717 5.94391 5.66316 0.009471 0.134887 -0.122237
0.15824 8.31990 5.15853 -0.035315 -0.000131 -0.144245
-0.06279 7.31765 3.18256 -0.178228 0.112619 0.048782
6.53769 8.76580 5.27433 0.060597 -0.004950 0.095948
6.27742 8.11930 3.16142 -0.114788 0.112809 0.061286
7.72296 0.08285 1.26417 -0.079960 0.045062 -0.195658
6.63155 1.56248 2.54976 -0.033178 -0.052437 -0.112980
0.94198 0.66864 2.92015 -0.126216 -0.128224 -0.042959
8.42869 1.49930 4.36079 -0.153025 0.049638 -0.092004
2.58915 6.62398 0.20259 0.136786 -0.000336 0.006432
3.55294 2.68139 6.76158 0.003962 0.120306 0.078570
1.23583 5.56057 8.06680 0.012563 -0.072047 0.099019
8.41714 1.93656 1.70448 -0.009127 0.005095 -0.095726
-----------------------------------------------------------------------------------
total drift: -0.008831 0.001356 -0.004569
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.4298102612 eV
energy without entropy= -319.4424528173 energy(sigma->0) = -319.43402445
d Force = 0.7933946E-01[ 0.447E-01, 0.114E+00] d Energy = 0.7835190E-01 0.988E-03
d Force = 0.2936877E+02[ 0.293E+02, 0.294E+02] d Ewald = 0.2937090E+02-0.212E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.078352 1 .order -0.079339 -0.113967 -0.044712
(g-gl).g = 0.211E+00 g.g = 0.204E+00 gl.gl = 0.214E+00
g(Force) = 0.204E+00 g(Stress)= 0.000E+00 ortho = 0.174E-02
gamma = 0.98561
trial = 0.55274
opt step = 0.97287 (harmonic = 0.90960) maximal distance =0.08440084
next E = -319.446369 (d E = -0.09491)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1513676E+00 (-0.8338371E+01)
number of electron 338.0000004 magnetization
augmentation part 48.3727368 magnetization
free energy = -0.319278446457E+03 energy without entropy= -0.319290914444E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.1636187E+00 (-0.1904787E+00)
number of electron 338.0000004 magnetization
augmentation part 48.3910327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
0.8796
free energy = -0.319442065131E+03 energy without entropy= -0.319454394128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.1184226E-02 (-0.2587101E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3783491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5330
1.0086 2.0574
free energy = -0.319440880905E+03 energy without entropy= -0.319453252766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 4) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.3335299E-02 (-0.2622122E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3710805 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2692
2.2906 0.9073 0.6098
free energy = -0.319444216204E+03 energy without entropy= -0.319456628168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 5) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) : 0.1513284E-03 (-0.4999969E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3726918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.4325 0.9020 0.8954 0.8954
free energy = -0.319444064875E+03 energy without entropy= -0.319456442203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 6) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.4272905E-03 (-0.2329501E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3728125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
2.4463 1.0412 1.0412 0.9379 0.9379
free energy = -0.319443637585E+03 energy without entropy= -0.319455991821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 7) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1845563E-04 (-0.5976701E-04)
number of electron 338.0000004 magnetization
augmentation part 48.3748564 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2562
2.4621 0.9630 0.9630 1.1771 1.1771 0.7950
free energy = -0.319443619129E+03 energy without entropy= -0.319455948488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 69( 8) ---------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) : 0.8336825E-05 (-0.3641294E-05)
number of electron 338.0000004 magnetization
augmentation part 48.3748564 magnetization
free energy = -0.319443610792E+03 energy without entropy= -0.319455933681E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3993 2 -57.5922 3 -60.4064 4 -58.6685 5 -58.5027
6 -60.7608 7 -59.1396 8 -58.9827 9 -59.1009 10 -59.1583
11 -59.1660 12 -59.0084 13 -58.8952 14 -59.1190 15 -58.6742
16 -58.7919 17 -57.7749 18 -58.4507 19 -81.4054 20 -81.3150
21 -80.9208 22 -81.4560 23 -81.0846 24 -81.1803 25 -81.4753
26 -81.7263 27 -81.5816 28 -81.6388 29 -81.3914 30 -81.4779
31 -81.8714 32 -82.2930 33 -81.5982 34 -81.9397 35 -81.7915
36 -82.0548 37 -81.7777 38 -82.0242 39 -81.9394 40 -82.0300
41 -81.7154 42 -81.8400 43 -81.5868 44 -81.6961 45 -82.0890
46 -82.1018 47 -81.5804 48 -81.5406 49 -81.8807 50 -81.6010
51 -81.0263 52 -81.0142 53 -81.4307 54 -81.7176 55 -77.1039
56 -77.5475 57 -38.2747 58 -38.0790
E-fermi : -2.2696 XC(G=0): -7.9524 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1263.02597 -2720.55525 -5194.33559 113.91420 394.77622 -188.89920
Hartree 7113.69730 5848.71730 3574.97693 145.75660 223.00899 -185.47085
E(xc) -1775.51064 -1775.58351 -1775.84302 -0.24979 0.84742 -0.08618
Local -11049.02545 -8335.37614 -3592.14796 -267.76585 -564.59288 391.09995
n-local -1554.51579 -1551.25415 -1550.58221 -1.67380 3.49831 1.57679
augment 646.20958 648.55652 648.33267 1.02215 -7.55854 -2.33818
Kinetic 7263.20219 7250.21382 7248.17813 13.49532 -52.33565 -15.85197
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.0872691 -29.3999044 -35.5395485 4.4988294 -2.3561394 0.0303682
in kB -28.3864108 -63.7686718 -77.0856181 9.7580037 -5.1104887 0.0658690
external PRESSURE = -56.4135669 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.220E+03 -.168E+03 -.171E+03 -.240E+03 0.204E+03 0.211E+03 0.204E+02 -.351E+02 -.396E+02 0.513E-02 0.119E-01 0.838E-02
0.411E+03 -.635E+02 0.417E+03 -.442E+03 0.705E+02 -.462E+03 0.312E+02 -.690E+01 0.454E+02 0.235E-02 0.872E-02 0.110E-01
0.713E+02 0.187E+03 0.275E+03 -.775E+02 -.226E+03 -.311E+03 0.616E+01 0.395E+02 0.360E+02 -.104E-01 0.624E-02 -.113E-01
0.435E+03 -.163E+03 0.864E+02 -.484E+03 0.182E+03 -.726E+02 0.491E+02 -.186E+02 -.139E+02 -.396E-02 0.383E-02 -.401E-02
-.482E+03 -.402E+01 0.350E+03 0.533E+03 0.578E+01 -.367E+03 -.514E+02 -.189E+01 0.167E+02 -.146E-01 0.119E-01 0.758E-03
0.110E+03 -.143E+03 0.133E+02 -.121E+03 0.178E+03 0.261E+02 0.100E+02 -.351E+02 -.394E+02 -.281E-03 0.105E-02 -.190E-02
-.556E+02 -.387E+03 -.804E+02 0.656E+02 0.428E+03 0.743E+02 -.988E+01 -.413E+02 0.598E+01 0.442E-02 -.715E-02 -.597E-02
0.246E+02 0.175E+03 -.262E+03 -.451E+02 -.182E+03 0.299E+03 0.205E+02 0.671E+01 -.364E+02 0.164E-02 -.462E-02 0.126E-02
0.413E+02 0.168E+01 -.278E+02 -.470E+02 -.455E+01 0.284E+02 0.567E+01 0.277E+01 -.484E+00 -.367E-03 -.149E-02 -.498E-03
-.402E+02 -.416E+02 0.216E+02 0.433E+02 0.463E+02 -.243E+02 -.309E+01 -.466E+01 0.258E+01 -.125E-02 0.588E-03 -.614E-03
-----------------------------------------------------------------------------------------------
0.306E+02 -.451E+02 0.192E+02 0.249E-12 0.107E-12 0.167E-12 -.306E+02 0.452E+02 -.193E+02 -.293E-01 -.906E-01 0.521E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38737 5.10389 7.48500 -0.119145 0.122561 -0.059962
2.20033 6.04072 7.99574 0.280202 0.108099 -0.003121
2.61396 5.99094 1.42818 -0.209742 0.355057 0.051700
2.40496 4.20408 5.16738 -0.019869 -0.049445 -0.058211
3.50484 3.98347 6.24097 -0.094227 0.180302 0.167717
4.26059 1.60157 6.23122 -0.143126 -0.007063 -0.076673
0.74485 2.69230 6.72771 -0.301071 0.097485 -0.123554
1.17831 3.21569 5.23927 0.420934 -0.321984 0.139228
7.86411 3.59840 8.54206 -0.006493 0.201402 0.047777
8.33225 2.52929 7.41464 0.351451 0.347669 0.138214
7.35402 6.22117 7.45864 0.004367 -0.209246 0.131746
7.02917 4.93993 8.33303 -0.011755 -0.139156 -0.044540
6.70393 6.49036 4.70316 -0.007176 -0.105158 -0.021299
7.47887 5.84450 5.91413 0.030420 0.080740 0.223900
8.47363 8.28584 3.98197 0.220455 -0.533240 -0.122615
7.01210 7.95066 4.30692 -0.273126 -0.331416 -0.266866
7.84347 1.09456 2.14538 -0.165570 -0.048607 -0.301255
8.66876 0.61678 3.32966 0.201155 -0.093058 -0.151469
3.71659 4.40578 8.60942 0.089791 -0.095692 0.002523
4.32442 6.03440 7.13261 -0.306304 -0.063068 0.393015
2.10184 7.13341 7.18568 -0.089579 -0.087887 0.090567
1.94129 4.81181 1.45087 -0.004653 0.134346 -0.026318
2.04487 6.81993 2.34674 0.366107 -0.219063 -0.474749
3.87667 5.77941 1.85416 0.243094 -0.114517 -0.100673
2.91356 3.99991 3.91600 0.183451 0.099550 0.174339
2.03943 5.51611 5.21732 0.051393 -0.190861 -0.021084
4.67514 4.24700 5.62659 0.203953 0.141810 -0.212461
4.86752 1.86362 5.06223 0.153832 0.143384 -0.123500
3.44078 0.55807 6.02597 -0.223200 -0.175476 -0.007338
5.16047 1.19707 7.14439 0.110110 0.111298 0.258420
1.27418 1.46395 6.82828 0.005019 -0.191130 -0.026089
1.39478 3.51701 7.61187 0.107267 0.100905 0.031675
1.68587 2.11710 4.60699 0.015471 0.155509 0.265801
0.21100 3.75172 4.47178 -0.217814 0.079880 0.041634
6.93877 2.88642 0.22161 -0.003971 -0.220647 0.028337
8.89377 3.86238 0.35267 -0.024240 -0.054240 0.037565
8.48408 1.40163 8.16118 -0.045218 -0.196720 0.320826
7.36274 2.27789 6.53796 -0.311160 0.054229 -0.393153
6.40083 7.15003 7.68749 -0.004611 0.022350 -0.071646
-0.51758 6.75062 7.93353 -0.084140 -0.026290 -0.229112
6.86480 5.41330 0.57133 -0.092112 0.034244 -0.285774
5.86728 4.43783 7.86281 0.199474 0.063247 0.256530
7.02083 5.68243 3.64102 -0.050050 0.043492 0.094175
5.35867 6.44187 4.85425 0.164854 0.186740 0.195877
7.16631 4.52611 5.80892 -0.002779 -0.211676 -0.010652
-0.23681 5.94462 5.65307 0.129645 0.134945 -0.143686
0.16850 8.31493 5.14257 -0.039017 0.043348 -0.143252
-0.08295 7.29985 3.17326 -0.234361 0.376198 0.171915
6.54886 8.77309 5.27572 -0.034414 0.116224 0.279716
6.26904 8.12239 3.17050 -0.086102 0.131429 0.075495
7.70920 0.06659 1.25081 -0.063561 0.084484 -0.130907
6.61416 1.54763 2.53113 -0.016724 -0.051868 -0.067937
0.93235 0.66144 2.89165 -0.163959 -0.118014 0.004286
8.43950 1.49845 4.33998 -0.250229 0.145662 0.009000
2.59223 6.62329 0.20944 0.129893 -0.065790 -0.036468
3.55373 2.67910 6.76504 0.008365 0.090323 0.115195
1.23377 5.55710 8.07856 0.000420 -0.104172 0.101836
8.39747 1.92197 1.68941 0.028375 0.038571 -0.114643
-----------------------------------------------------------------------------------
total drift: -0.004007 -0.000231 -0.010919
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.4436107922 eV
energy without entropy= -319.4559336810 energy(sigma->0) = -319.44771842
d Force = 0.1385408E-01[-0.628E-02, 0.340E-01] d Energy = 0.1380053E-01 0.536E-04
d Force = 0.2221023E+02[ 0.222E+02, 0.223E+02] d Ewald = 0.2221135E+02-0.112E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1619868E+00 (-0.1139940E+02)
number of electron 337.9999994 magnetization
augmentation part 48.3724122 magnetization
free energy = -0.319281632335E+03 energy without entropy= -0.319294377424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 2) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.2232599E+00 (-0.2599149E+00)
number of electron 337.9999994 magnetization
augmentation part 48.3930426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
0.8693
free energy = -0.319504892239E+03 energy without entropy= -0.319517455470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 3) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.8474648E-03 (-0.3516504E-02)
number of electron 337.9999994 magnetization
augmentation part 48.3762884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5140
1.0087 2.0194
free energy = -0.319504044774E+03 energy without entropy= -0.319516688536E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 4) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.4633461E-02 (-0.3347300E-02)
number of electron 337.9999994 magnetization
augmentation part 48.3678886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
2.2848 0.8953 0.6427
free energy = -0.319508678235E+03 energy without entropy= -0.319521465770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 5) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.1469830E-03 (-0.5975915E-03)
number of electron 337.9999994 magnetization
augmentation part 48.3695463 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3011
2.4531 0.8975 0.9269 0.9269
free energy = -0.319508531252E+03 energy without entropy= -0.319521292470E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 6) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.4813586E-03 (-0.3052186E-03)
number of electron 337.9999994 magnetization
augmentation part 48.3698086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2902
2.4512 1.0430 1.0430 0.9569 0.9569
free energy = -0.319508049894E+03 energy without entropy= -0.319520798126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3402292E-05 (-0.5999138E-04)
number of electron 337.9999994 magnetization
augmentation part 48.3719199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.4769 0.9934 0.9934 1.1653 1.1653 0.8054
free energy = -0.319508046491E+03 energy without entropy= -0.319520785420E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 70( 8) ---------------------------------------
eigenvalue-minimisations : 3027
total energy-change (2. order) : 0.5188460E-05 (-0.2831715E-05)
number of electron 337.9999994 magnetization
augmentation part 48.3719199 magnetization
free energy = -0.319508041303E+03 energy without entropy= -0.319520786073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4135 2 -57.5946 3 -60.4052 4 -58.6793 5 -58.5074
6 -60.7655 7 -59.1566 8 -59.0074 9 -59.1382 10 -59.1652
11 -59.1687 12 -59.0351 13 -58.8894 14 -59.1084 15 -58.6589
16 -58.7667 17 -57.7549 18 -58.4236 19 -81.4044 20 -81.3506
21 -80.9278 22 -81.4786 23 -81.1005 24 -81.1296 25 -81.4888
26 -81.7260 27 -81.5649 28 -81.6088 29 -81.4597 30 -81.4306
31 -81.8869 32 -82.2639 33 -81.7205 34 -81.8573 35 -81.8125
36 -82.0739 37 -81.7826 38 -81.9154 39 -81.9360 40 -82.0151
41 -81.7446 42 -81.8511 43 -81.5825 44 -81.6972 45 -82.0401
46 -82.1025 47 -81.5883 48 -81.5842 49 -81.8388 50 -81.6190
51 -81.0301 52 -81.0072 53 -81.4532 54 -81.6873 55 -77.0967
56 -77.5725 57 -38.2124 58 -38.0535
E-fermi : -2.2715 XC(G=0): -7.9544 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3758 2.00000
2 -28.2688 2.00000
3 -28.1515 2.00000
4 -28.0026 2.00000
5 -27.8680 2.00000
6 -27.7942 2.00000
7 -27.7219 2.00000
8 -27.5805 2.00000
9 -27.4846 2.00000
10 -27.3821 2.00000
11 -27.2900 2.00000
12 -27.1677 2.00000
13 -27.0255 2.00000
14 -26.9473 2.00000
15 -26.8860 2.00000
16 -26.5628 2.00000
17 -26.4583 2.00000
18 -26.3261 2.00000
19 -26.2326 2.00000
20 -26.0570 2.00000
21 -25.9984 2.00000
22 -25.9653 2.00000
23 -25.9462 2.00000
24 -25.8958 2.00000
25 -25.8550 2.00000
26 -25.8112 2.00000
27 -25.7952 2.00000
28 -25.7615 2.00000
29 -25.6675 2.00000
30 -25.6253 2.00000
31 -25.5843 2.00000
32 -25.5480 2.00000
33 -25.5249 2.00000
34 -25.5101 2.00000
35 -25.2204 2.00000
36 -25.0572 2.00000
37 -22.6535 2.00000
38 -22.0874 2.00000
39 -15.8337 2.00000
40 -15.6792 2.00000
41 -15.4854 2.00000
42 -15.1741 2.00000
43 -14.8380 2.00000
44 -14.4738 2.00000
45 -14.1527 2.00000
46 -13.8618 2.00000
47 -13.4730 2.00000
48 -13.0188 2.00000
49 -12.6930 2.00000
50 -12.5228 2.00000
51 -12.1723 2.00000
52 -11.7965 2.00000
53 -11.5204 2.00000
54 -11.2890 2.00000
55 -11.1153 2.00000
56 -11.0537 2.00000
57 -10.8083 2.00000
58 -10.6802 2.00000
59 -10.5040 2.00000
60 -10.4543 2.00000
61 -10.2612 2.00000
62 -10.1817 2.00000
63 -10.1471 2.00000
64 -10.0701 2.00000
65 -10.0324 2.00000
66 -9.9735 2.00000
67 -9.9099 2.00000
68 -9.7602 2.00000
69 -9.7311 2.00000
70 -9.7075 2.00000
71 -9.6808 2.00000
72 -9.6225 2.00000
73 -9.5569 2.00000
74 -9.4623 2.00000
75 -9.3628 2.00000
76 -9.3110 2.00000
77 -9.2830 2.00000
78 -9.2199 2.00000
79 -9.1677 2.00000
80 -9.0907 2.00000
81 -9.0520 2.00000
82 -9.0232 2.00000
83 -8.9548 2.00000
84 -8.8511 2.00000
85 -8.8190 2.00000
86 -8.7633 2.00000
87 -8.6850 2.00000
88 -8.5388 2.00000
89 -8.5010 2.00000
90 -8.2594 2.00000
91 -8.1778 2.00000
92 -8.1158 2.00000
93 -7.8688 2.00000
94 -7.2637 2.00000
95 -7.0839 2.00000
96 -7.0125 2.00000
97 -6.8604 2.00000
98 -6.7888 2.00000
99 -6.6134 2.00000
100 -6.5560 2.00000
101 -6.4987 2.00000
102 -6.4519 2.00000
103 -6.4138 2.00000
104 -6.3710 2.00000
105 -6.2813 2.00000
106 -6.2260 2.00000
107 -6.1835 2.00000
108 -6.0929 2.00000
109 -6.0604 2.00000
110 -6.0261 2.00000
111 -5.9280 2.00000
112 -5.9011 2.00000
113 -5.8448 2.00000
114 -5.8296 2.00000
115 -5.7768 2.00000
116 -5.6931 2.00000
117 -5.6795 2.00000
118 -5.6703 2.00000
119 -5.6198 2.00000
120 -5.5926 2.00000
121 -5.5656 2.00000
122 -5.5370 2.00000
123 -5.4914 2.00000
124 -5.4860 2.00000
125 -5.4588 2.00000
126 -5.4198 2.00000
127 -5.3045 2.00000
128 -5.2516 2.00000
129 -5.2168 2.00000
130 -5.1973 2.00000
131 -5.1812 2.00000
132 -5.1306 2.00000
133 -5.1141 2.00000
134 -5.0690 2.00000
135 -5.0166 2.00000
136 -4.9821 2.00000
137 -4.9709 2.00000
138 -4.9269 2.00000
139 -4.8837 2.00000
140 -4.8767 2.00000
141 -4.8468 2.00000
142 -4.8153 2.00000
143 -4.7669 2.00000
144 -4.7320 2.00000
145 -4.6914 2.00000
146 -4.6849 2.00000
147 -4.6207 2.00000
148 -4.6093 2.00000
149 -4.5893 2.00000
150 -4.4891 2.00000
151 -4.4271 2.00000
152 -4.3544 2.00000
153 -4.3172 2.00000
154 -4.3101 2.00000
155 -4.3073 2.00000
156 -4.2291 2.00000
157 -4.1833 2.00000
158 -4.0974 2.00000
159 -4.0532 2.00000
160 -4.0080 2.00000
161 -3.8516 2.00000
162 -3.8176 2.00000
163 -3.5536 2.00000
164 -3.4453 2.00000
165 -3.1950 2.00000
166 -3.0787 2.00000
167 -2.8020 2.00114
168 -2.7801 2.00191
169 -2.4420 2.00448
170 3.5013 0.00000
171 3.7976 0.00000
172 4.0755 0.00000
173 4.1714 0.00000
174 4.5434 0.00000
175 4.5994 0.00000
176 4.7254 0.00000
177 4.7815 0.00000
178 4.9307 0.00000
179 5.2243 0.00000
180 5.2922 0.00000
181 5.5606 0.00000
182 5.6248 0.00000
183 5.8430 0.00000
184 6.0918 0.00000
185 6.3743 0.00000
186 6.5943 0.00000
187 6.6880 0.00000
188 6.7497 0.00000
189 6.8296 0.00000
190 7.0469 0.00000
191 7.1154 0.00000
192 7.1910 0.00000
193 7.3025 0.00000
194 7.4103 0.00000
195 7.4498 0.00000
196 7.6251 0.00000
197 7.7584 0.00000
198 7.8268 0.00000
199 7.8910 0.00000
200 7.9472 0.00000
201 8.0456 0.00000
202 8.2055 0.00000
203 8.2293 0.00000
204 8.3801 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3361 2.00000
2 -28.3108 2.00000
3 -28.1553 2.00000
4 -28.0133 2.00000
5 -27.8654 2.00000
6 -27.7892 2.00000
7 -27.7222 2.00000
8 -27.5797 2.00000
9 -27.4607 2.00000
10 -27.3982 2.00000
11 -27.3277 2.00000
12 -27.1344 2.00000
13 -26.9971 2.00000
14 -26.9787 2.00000
15 -26.8866 2.00000
16 -26.5566 2.00000
17 -26.4591 2.00000
18 -26.3244 2.00000
19 -26.2411 2.00000
20 -26.0616 2.00000
21 -25.9969 2.00000
22 -25.9744 2.00000
23 -25.9491 2.00000
24 -25.8970 2.00000
25 -25.8503 2.00000
26 -25.8043 2.00000
27 -25.7988 2.00000
28 -25.7636 2.00000
29 -25.6687 2.00000
30 -25.6212 2.00000
31 -25.5814 2.00000
32 -25.5558 2.00000
33 -25.5247 2.00000
34 -25.5142 2.00000
35 -25.2211 2.00000
36 -25.0581 2.00000
37 -22.6541 2.00000
38 -22.0877 2.00000
39 -15.8278 2.00000
40 -15.6866 2.00000
41 -15.4971 2.00000
42 -15.1624 2.00000
43 -14.8280 2.00000
44 -14.4648 2.00000
45 -14.1868 2.00000
46 -13.8344 2.00000
47 -13.4762 2.00000
48 -13.0402 2.00000
49 -12.6649 2.00000
50 -12.5572 2.00000
51 -12.1503 2.00000
52 -11.7790 2.00000
53 -11.4945 2.00000
54 -11.3510 2.00000
55 -11.1398 2.00000
56 -11.0101 2.00000
57 -10.7740 2.00000
58 -10.7080 2.00000
59 -10.5461 2.00000
60 -10.3934 2.00000
61 -10.3316 2.00000
62 -10.2817 2.00000
63 -10.1095 2.00000
64 -10.0434 2.00000
65 -9.9992 2.00000
66 -9.9714 2.00000
67 -9.8893 2.00000
68 -9.8201 2.00000
69 -9.7109 2.00000
70 -9.6739 2.00000
71 -9.6499 2.00000
72 -9.5974 2.00000
73 -9.5311 2.00000
74 -9.4620 2.00000
75 -9.3754 2.00000
76 -9.3305 2.00000
77 -9.2660 2.00000
78 -9.2074 2.00000
79 -9.1697 2.00000
80 -9.1061 2.00000
81 -9.0762 2.00000
82 -9.0343 2.00000
83 -8.9419 2.00000
84 -8.8816 2.00000
85 -8.8276 2.00000
86 -8.7631 2.00000
87 -8.6439 2.00000
88 -8.5748 2.00000
89 -8.5273 2.00000
90 -8.2640 2.00000
91 -8.1770 2.00000
92 -8.1335 2.00000
93 -7.8417 2.00000
94 -7.2303 2.00000
95 -7.1227 2.00000
96 -7.0354 2.00000
97 -6.8569 2.00000
98 -6.7780 2.00000
99 -6.6010 2.00000
100 -6.5807 2.00000
101 -6.4784 2.00000
102 -6.4255 2.00000
103 -6.4034 2.00000
104 -6.3576 2.00000
105 -6.3051 2.00000
106 -6.2292 2.00000
107 -6.1459 2.00000
108 -6.0731 2.00000
109 -6.0041 2.00000
110 -5.9988 2.00000
111 -5.9694 2.00000
112 -5.9029 2.00000
113 -5.8810 2.00000
114 -5.8462 2.00000
115 -5.7574 2.00000
116 -5.7117 2.00000
117 -5.6875 2.00000
118 -5.6527 2.00000
119 -5.6455 2.00000
120 -5.6014 2.00000
121 -5.5787 2.00000
122 -5.5639 2.00000
123 -5.4919 2.00000
124 -5.4753 2.00000
125 -5.4404 2.00000
126 -5.3869 2.00000
127 -5.3135 2.00000
128 -5.2604 2.00000
129 -5.2508 2.00000
130 -5.2267 2.00000
131 -5.1846 2.00000
132 -5.1602 2.00000
133 -5.1159 2.00000
134 -5.0695 2.00000
135 -5.0478 2.00000
136 -4.9977 2.00000
137 -4.9710 2.00000
138 -4.9174 2.00000
139 -4.8843 2.00000
140 -4.8682 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1273.30141 -2727.91316 -5205.90389 121.61785 400.61872 -191.01068
Hartree 7106.25635 5832.03391 3570.31369 149.34782 225.39022 -184.71229
E(xc) -1775.47408 -1775.47947 -1775.82205 -0.22997 0.85998 -0.09367
Local -11032.64680 -8308.83453 -3577.46821 -278.40412 -571.84023 391.89482
n-local -1554.34214 -1551.22024 -1550.55293 -1.65413 3.44961 1.80674
augment 646.29894 648.24927 648.54331 0.91922 -7.61637 -2.40664
Kinetic 7263.59328 7247.64441 7249.41713 12.86089 -53.28597 -16.09555
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -13.7343635 -29.6383135 -35.5914493 4.4575642 -2.4240441 -0.6172636
in kB -29.7899648 -64.2857833 -77.1981914 9.6684990 -5.2577747 -1.3388507
external PRESSURE = -57.0913132 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+03 0.305E+03 -.959E+02 -.137E+03 -.353E+03 0.994E+02 0.270E+02 0.483E+02 -.348E+01 0.369E-02 0.120E-01 0.858E-02
-.298E+02 -.338E+03 -.111E+03 0.736E+01 0.372E+03 0.148E+03 0.228E+02 -.349E+02 -.369E+02 0.446E-02 0.112E-01 -.452E-03
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-.207E+03 0.928E+02 0.517E+03 0.228E+03 -.100E+03 -.568E+03 -.207E+02 0.736E+01 0.509E+02 -.506E-02 -.350E-02 0.376E-02
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-.827E+02 0.819E+02 0.481E+03 0.109E+03 -.716E+02 -.531E+03 -.264E+02 -.103E+02 0.505E+02 -.824E-02 0.476E-02 0.172E-02
0.131E+03 0.405E+03 0.438E+02 -.166E+03 -.451E+03 -.528E+02 0.347E+02 0.461E+02 0.901E+01 0.674E-03 0.973E-03 0.674E-03
-.671E+02 0.258E+03 -.426E+03 0.105E+03 -.275E+03 0.464E+03 -.382E+02 0.170E+02 -.384E+02 -.805E-03 0.615E-02 0.829E-03
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-.231E+03 0.306E+03 0.354E+03 0.251E+03 -.351E+03 -.382E+03 -.200E+02 0.452E+02 0.276E+02 0.769E-02 -.164E-02 0.359E-02
0.173E+03 -.812E+02 0.396E+03 -.214E+03 0.103E+03 -.428E+03 0.405E+02 -.219E+02 0.327E+02 0.107E-01 -.175E-02 0.332E-02
0.315E+03 0.246E+03 -.360E+03 -.352E+03 -.274E+03 0.388E+03 0.370E+02 0.283E+02 -.284E+02 0.412E-02 0.625E-03 -.739E-03
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0.202E+03 0.182E+03 0.121E+03 -.244E+03 -.195E+03 -.159E+03 0.422E+02 0.127E+02 0.378E+02 0.470E-02 0.172E-02 -.119E-02
0.233E+03 -.425E+03 -.251E+03 -.272E+03 0.466E+03 0.261E+03 0.399E+02 -.404E+02 -.106E+02 -.495E-02 -.315E-02 -.142E-02
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0.921E+02 -.184E+03 -.471E+03 -.100E+03 0.203E+03 0.523E+03 0.777E+01 -.190E+02 -.514E+02 0.129E-02 -.192E-03 -.169E-02
0.196E+03 0.135E+03 -.165E+03 -.244E+03 -.156E+03 0.147E+03 0.487E+02 0.210E+02 0.179E+02 -.546E-02 0.359E-02 0.277E-02
0.500E+02 0.244E+03 0.468E+03 -.394E+02 -.276E+03 -.511E+03 -.107E+02 0.322E+02 0.432E+02 -.233E-02 0.139E-02 -.756E-03
0.396E+03 -.128E+03 0.171E+03 -.452E+03 0.126E+03 -.165E+03 0.569E+02 0.293E+01 -.533E+01 -.916E-02 0.234E-02 0.808E-02
0.830E+02 0.238E+03 0.177E+03 -.964E+02 -.291E+03 -.184E+03 0.134E+02 0.529E+02 0.700E+01 -.118E-02 -.224E-02 0.348E-02
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-.300E+03 -.355E+02 -.216E+03 0.331E+03 0.364E+02 0.261E+03 -.312E+02 -.848E+00 -.452E+02 0.124E-01 -.116E-02 -.910E-02
-.170E+03 0.175E+03 0.346E+03 0.191E+03 -.216E+03 -.380E+03 -.208E+02 0.411E+02 0.336E+02 -.387E-02 -.429E-02 -.322E-02
0.213E+03 -.168E+03 -.172E+03 -.233E+03 0.204E+03 0.212E+03 0.195E+02 -.353E+02 -.394E+02 0.349E-02 0.236E-02 0.314E-02
0.412E+03 -.653E+02 0.413E+03 -.444E+03 0.727E+02 -.458E+03 0.317E+02 -.721E+01 0.454E+02 -.138E-02 0.116E-02 0.566E-02
0.717E+02 0.187E+03 0.271E+03 -.778E+02 -.227E+03 -.308E+03 0.601E+01 0.396E+02 0.360E+02 0.535E-03 -.892E-02 -.845E-02
0.435E+03 -.164E+03 0.823E+02 -.484E+03 0.182E+03 -.684E+02 0.493E+02 -.186E+02 -.139E+02 -.502E-02 -.459E-02 -.101E-01
-.482E+03 -.998E+01 0.346E+03 0.533E+03 0.117E+02 -.363E+03 -.515E+02 -.174E+01 0.175E+02 -.167E-02 -.520E-02 -.520E-02
0.106E+03 -.145E+03 0.166E+02 -.115E+03 0.181E+03 0.225E+02 0.949E+01 -.355E+02 -.391E+02 0.155E-01 -.618E-02 -.128E-01
-.537E+02 -.382E+03 -.767E+02 0.637E+02 0.423E+03 0.701E+02 -.988E+01 -.411E+02 0.646E+01 -.953E-03 -.362E-02 0.121E-02
0.276E+02 0.179E+03 -.263E+03 -.483E+02 -.186E+03 0.300E+03 0.207E+02 0.699E+01 -.364E+02 -.569E-02 -.145E-02 0.165E-02
0.413E+02 0.162E+01 -.283E+02 -.467E+02 -.438E+01 0.289E+02 0.559E+01 0.271E+01 -.511E+00 0.876E-03 -.133E-03 0.510E-03
-.401E+02 -.418E+02 0.206E+02 0.432E+02 0.465E+02 -.233E+02 -.309E+01 -.467E+01 0.257E+01 0.404E-03 -.604E-04 -.536E-03
-----------------------------------------------------------------------------------------------
0.318E+02 -.448E+02 0.168E+02 0.831E-12 -.533E-12 -.103E-12 -.319E+02 0.448E+02 -.168E+02 0.559E-01 0.258E-03 0.185E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39018 5.10185 7.49221 -0.244912 0.091406 -0.015763
2.20312 6.03590 8.00432 0.017958 0.039302 0.097273
2.62148 6.00607 1.44146 -0.039246 0.366525 0.019854
2.40905 4.19761 5.17555 -0.007941 0.057808 -0.084111
3.50579 3.98227 6.25004 0.029642 0.224806 0.125807
4.27008 1.60828 6.23418 0.128702 0.047346 -0.051904
0.74488 2.69132 6.72494 -0.057789 0.100564 0.096797
1.18853 3.20469 5.24283 0.033215 0.057128 0.126957
7.86522 3.60248 8.54279 0.040093 0.118862 0.050280
8.34072 2.53566 7.41827 -0.042527 0.069912 -0.182648
7.34914 6.21935 7.45453 0.098441 -0.084440 0.101395
7.02802 4.94247 8.33361 -0.038774 -0.157444 -0.074332
6.69577 6.49081 4.70598 -0.032997 -0.070437 -0.009850
7.47295 5.84382 5.90999 0.021646 -0.086727 0.241976
8.47348 8.27604 3.97328 -0.090725 -0.247126 -0.113354
7.00690 7.95126 4.31022 -0.109451 -0.224790 -0.151771
7.82280 1.07790 2.12501 0.003784 -0.020030 -0.132592
8.66341 0.60867 3.31119 -0.029079 -0.153584 -0.199606
3.71584 4.39902 8.61484 0.085810 -0.091286 0.057126
4.32307 6.03429 7.14800 -0.228886 -0.016533 0.330815
2.09197 7.12919 7.19817 -0.036320 -0.076702 0.035226
1.94312 4.83324 1.48658 -0.036466 0.099047 -0.034121
2.06703 6.85710 2.34695 0.332019 -0.227655 -0.381956
3.89146 5.79027 1.85982 0.091961 -0.100689 -0.096568
2.91515 3.99271 3.92363 0.232100 0.125909 0.171604
2.04560 5.51155 5.22656 0.007045 -0.226646 -0.033134
4.67972 4.24958 5.63843 0.109195 0.128461 -0.201128
4.87620 1.87844 5.06289 0.087226 0.118330 -0.044563
3.46447 0.55883 6.02740 -0.292597 -0.232261 0.022750
5.18355 1.21441 7.14601 -0.068439 0.121843 0.160966
1.27854 1.46378 6.83320 -0.034474 -0.190944 -0.039403
1.40020 3.52077 7.61041 0.007779 0.027740 -0.052762
1.69168 2.11801 4.61153 0.085079 -0.183804 0.098567
0.21282 3.74739 4.47689 -0.041280 0.019161 0.134088
6.94506 2.87839 0.21793 -0.025810 -0.086937 0.009603
8.89506 3.86802 0.35350 -0.037409 -0.039913 0.043583
8.48380 1.40190 8.16214 -0.011259 -0.054956 0.251992
7.36633 2.27785 6.52990 0.027181 0.161021 -0.096506
6.39728 7.15201 7.68231 0.036775 -0.034377 -0.068063
-0.51891 6.75278 7.92161 -0.131775 -0.061953 -0.217789
6.86269 5.41871 0.56857 -0.074024 0.034510 -0.221587
5.86584 4.44068 7.86568 0.198749 0.010673 0.266759
7.00483 5.68356 3.64119 -0.067829 0.033745 0.088411
5.35256 6.44880 4.86456 0.085102 0.169966 0.197298
7.16200 4.51936 5.80959 0.055556 -0.010639 -0.034320
-0.24532 5.94793 5.63898 0.121534 0.110867 -0.098869
0.17938 8.31010 5.12185 0.035750 0.028713 -0.038663
-0.11010 7.28669 3.16592 -0.004283 0.184604 -0.026108
6.56085 8.78349 5.28248 -0.030486 0.011890 0.227211
6.25796 8.12833 3.18217 -0.125777 0.128300 0.015673
7.69244 0.04976 1.23327 -0.082918 0.027136 -0.150691
6.59417 1.52986 2.50880 -0.040075 -0.044209 -0.036364
0.91840 0.65111 2.85948 -0.014954 -0.066657 0.015406
8.44707 1.50018 4.31660 -0.273242 0.085083 -0.042629
2.59813 6.62128 0.21651 0.136431 -0.030542 -0.112834
3.55479 2.67819 6.77110 0.036916 0.029421 0.096860
1.23145 5.55123 8.09376 0.177877 -0.048977 0.092606
8.37573 1.90618 1.67024 0.028178 0.040182 -0.132895
-----------------------------------------------------------------------------------
total drift: -0.000894 0.008799 -0.002707
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.5080413028 eV
energy without entropy= -319.5207860729 energy(sigma->0) = -319.51228956
d Force = 0.6410168E-01[ 0.410E-01, 0.872E-01] d Energy = 0.6443051E-01-0.329E-03
d Force = 0.2920147E+02[ 0.292E+02, 0.292E+02] d Ewald = 0.2920148E+02-0.901E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.064431 1 .order -0.064102 -0.087205 -0.040999
(g-gl).g = 0.253E+00 g.g = 0.245E+00 gl.gl = 0.204E+00
g(Force) = 0.245E+00 g(Stress)= 0.000E+00 ortho =-0.149E-01
gamma = 1.23538
trial = 0.38478
opt step = 0.70154 (harmonic = 0.72620) maximal distance =0.06777344
next E = -319.525100 (d E = -0.08149)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1324495E+00 (-0.7727063E+01)
number of electron 337.9999993 magnetization
augmentation part 48.3685358 magnetization
free energy = -0.319375597002E+03 energy without entropy= -0.319389268705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 2) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1482665E+00 (-0.1731468E+00)
number of electron 337.9999993 magnetization
augmentation part 48.3838197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
0.8785
free energy = -0.319523863524E+03 energy without entropy= -0.319537388329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 3) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.2984841E-03 (-0.2325371E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3719100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5267
1.0126 2.0409
free energy = -0.319523565040E+03 energy without entropy= -0.319537304881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 4) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.3294538E-02 (-0.2242265E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3659640 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
2.2947 0.9064 0.6291
free energy = -0.319526859578E+03 energy without entropy= -0.319541041253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1189280E-03 (-0.4050323E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3671292 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
2.4498 0.9000 0.9151 0.9151
free energy = -0.319526740650E+03 energy without entropy= -0.319540963172E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 6) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) : 0.3432903E-03 (-0.2047145E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3673588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2859
2.4530 1.0249 1.0249 0.9635 0.9635
free energy = -0.319526397359E+03 energy without entropy= -0.319540680493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.7425391E-05 (-0.4225511E-04)
number of electron 337.9999993 magnetization
augmentation part 48.3688833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.4804 0.9797 0.9797 1.1866 1.1866 0.8027
free energy = -0.319526389934E+03 energy without entropy= -0.319540748465E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 71( 8) ---------------------------------------
eigenvalue-minimisations : 2559
total energy-change (2. order) : 0.7046339E-05 (-0.1772202E-05)
number of electron 337.9999993 magnetization
augmentation part 48.3688833 magnetization
free energy = -0.319526382888E+03 energy without entropy= -0.319540830109E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4348 2 -57.6086 3 -60.4142 4 -58.6904 5 -58.5162
6 -60.7699 7 -59.1698 8 -59.0279 9 -59.1665 10 -59.1693
11 -59.1704 12 -59.0563 13 -58.8821 14 -59.0986 15 -58.6393
16 -58.7410 17 -57.7271 18 -58.3898 19 -81.4114 20 -81.3871
21 -80.9422 22 -81.5031 23 -81.1204 24 -81.0983 25 -81.5022
26 -81.7284 27 -81.5542 28 -81.5834 29 -81.5150 30 -81.3900
31 -81.8986 32 -82.2418 33 -81.8214 34 -81.7888 35 -81.8259
36 -82.0886 37 -81.7831 38 -81.8243 39 -81.9327 40 -82.0028
41 -81.7679 42 -81.8605 43 -81.5758 44 -81.6968 45 -81.9989
46 -82.1019 47 -81.5892 48 -81.6138 49 -81.7987 50 -81.6291
51 -81.0239 52 -80.9909 53 -81.4626 54 -81.6519 55 -77.1084
56 -77.5963 57 -38.1732 58 -38.0204
E-fermi : -2.2851 XC(G=0): -7.9557 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3614 2.00000
2 -28.2537 2.00000
3 -28.1294 2.00000
4 -28.0147 2.00000
5 -27.8619 2.00000
6 -27.7928 2.00000
7 -27.7132 2.00000
8 -27.5623 2.00000
9 -27.4725 2.00000
10 -27.3344 2.00000
11 -27.2979 2.00000
12 -27.1735 2.00000
13 -27.0290 2.00000
14 -26.9544 2.00000
15 -26.9043 2.00000
16 -26.5522 2.00000
17 -26.4580 2.00000
18 -26.2962 2.00000
19 -26.2099 2.00000
20 -26.0664 2.00000
21 -26.0013 2.00000
22 -25.9650 2.00000
23 -25.9500 2.00000
24 -25.9034 2.00000
25 -25.8348 2.00000
26 -25.7997 2.00000
27 -25.7670 2.00000
28 -25.7529 2.00000
29 -25.6651 2.00000
30 -25.6267 2.00000
31 -25.6007 2.00000
32 -25.5662 2.00000
33 -25.5463 2.00000
34 -25.5308 2.00000
35 -25.2120 2.00000
36 -25.0531 2.00000
37 -22.6822 2.00000
38 -22.0970 2.00000
39 -15.8227 2.00000
40 -15.7005 2.00000
41 -15.4838 2.00000
42 -15.1768 2.00000
43 -14.8356 2.00000
44 -14.4840 2.00000
45 -14.1705 2.00000
46 -13.8612 2.00000
47 -13.4643 2.00000
48 -13.0089 2.00000
49 -12.7006 2.00000
50 -12.5374 2.00000
51 -12.1819 2.00000
52 -11.7885 2.00000
53 -11.5140 2.00000
54 -11.2845 2.00000
55 -11.1091 2.00000
56 -11.0587 2.00000
57 -10.8185 2.00000
58 -10.6737 2.00000
59 -10.4955 2.00000
60 -10.4557 2.00000
61 -10.2505 2.00000
62 -10.1876 2.00000
63 -10.1361 2.00000
64 -10.0642 2.00000
65 -10.0327 2.00000
66 -9.9628 2.00000
67 -9.9097 2.00000
68 -9.7620 2.00000
69 -9.7393 2.00000
70 -9.7095 2.00000
71 -9.6671 2.00000
72 -9.6131 2.00000
73 -9.5543 2.00000
74 -9.4596 2.00000
75 -9.3614 2.00000
76 -9.3072 2.00000
77 -9.2807 2.00000
78 -9.2164 2.00000
79 -9.1637 2.00000
80 -9.0955 2.00000
81 -9.0488 2.00000
82 -9.0137 2.00000
83 -8.9470 2.00000
84 -8.8472 2.00000
85 -8.8255 2.00000
86 -8.7625 2.00000
87 -8.6775 2.00000
88 -8.5445 2.00000
89 -8.5042 2.00000
90 -8.2574 2.00000
91 -8.1910 2.00000
92 -8.1179 2.00000
93 -7.8756 2.00000
94 -7.2491 2.00000
95 -7.0740 2.00000
96 -7.0062 2.00000
97 -6.8566 2.00000
98 -6.7724 2.00000
99 -6.6060 2.00000
100 -6.5475 2.00000
101 -6.4985 2.00000
102 -6.4451 2.00000
103 -6.4046 2.00000
104 -6.3590 2.00000
105 -6.2685 2.00000
106 -6.2210 2.00000
107 -6.1817 2.00000
108 -6.0966 2.00000
109 -6.0605 2.00000
110 -6.0235 2.00000
111 -5.9349 2.00000
112 -5.8994 2.00000
113 -5.8341 2.00000
114 -5.8275 2.00000
115 -5.7769 2.00000
116 -5.6958 2.00000
117 -5.6795 2.00000
118 -5.6693 2.00000
119 -5.6221 2.00000
120 -5.5910 2.00000
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190 6.8759 0.00000
191 6.9275 0.00000
192 7.1208 0.00000
193 7.1339 0.00000
194 7.3300 0.00000
195 7.4378 0.00000
196 7.5017 0.00000
197 7.5547 0.00000
198 7.7878 0.00000
199 7.9321 0.00000
200 8.0181 0.00000
201 8.0724 0.00000
202 8.1787 0.00000
203 8.3418 0.00000
204 8.4130 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
10.206 13.573 0.001 0.005 0.009 -0.003 -0.015 -0.029
13.573 18.050 0.001 0.006 0.012 -0.004 -0.020 -0.038
0.001 0.001 -4.372 0.009 -0.006 8.570 -0.017 0.012
0.005 0.006 0.009 -4.373 -0.001 -0.017 8.572 0.002
0.009 0.012 -0.006 -0.001 -4.368 0.012 0.002 8.564
-0.003 -0.004 8.570 -0.017 0.012 -18.940 0.034 -0.023
-0.015 -0.020 -0.017 8.572 0.002 0.034 -18.944 -0.004
-0.029 -0.038 0.012 0.002 8.564 -0.023 -0.004 -18.927
total augmentation occupancy for first ion, spin component: 1
6.890 -3.182 0.152 0.297 0.366 0.028 0.061 0.082
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0.152 -0.105 1.422 0.069 -0.088 0.131 -0.016 0.005
0.297 -0.258 0.069 1.371 -0.064 -0.016 0.125 -0.007
0.366 -0.368 -0.088 -0.064 1.407 0.005 -0.007 0.116
0.028 -0.017 0.131 -0.016 0.005 0.015 -0.004 0.002
0.061 -0.040 -0.016 0.125 -0.007 -0.004 0.015 -0.001
0.082 -0.057 0.005 -0.007 0.116 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1281.71529 -2733.72308 -5215.65429 128.24224 405.66391 -192.31507
Hartree 7099.75587 5818.84998 3566.38867 152.50251 227.46887 -183.72202
E(xc) -1775.43593 -1775.38547 -1775.79619 -0.21304 0.87007 -0.09980
Local -11018.74718 -8287.83468 -3565.07915 -287.63919 -578.11241 391.75921
n-local -1554.16192 -1551.17978 -1550.51265 -1.63860 3.42670 1.98721
augment 646.36258 647.99237 648.71277 0.83376 -7.67054 -2.45825
Kinetic 7263.81734 7245.55516 7250.43193 12.32627 -54.09973 -16.27681
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2430177 -29.8440102 -35.6274108 4.4139589 -2.4531310 -1.1255349
in kB -30.8932407 -64.7319415 -77.2761922 9.5739187 -5.3208645 -2.4412960
external PRESSURE = -57.6337915 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.860E+02 -.259E+02 -.299E+02 -.960E+02 0.250E+02 0.248E+02 0.966E+01 0.951E+00 0.521E+01 -.410E-02 0.429E-02 0.300E-02
0.634E+02 -.329E+02 -.807E+02 -.674E+02 0.227E+02 0.797E+02 0.380E+01 0.102E+02 0.119E+01 0.379E-02 0.697E-03 0.295E-02
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0.496E+02 -.634E+01 -.163E+02 -.568E+02 0.118E+02 0.179E+02 0.729E+01 -.523E+01 -.153E+01 -.311E-02 0.432E-02 0.383E-02
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0.529E+02 0.262E+02 -.322E+00 -.611E+02 -.233E+02 -.640E+01 0.831E+01 -.277E+01 0.699E+01 0.797E-02 0.298E-02 0.208E-02
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0.237E+02 -.491E+02 0.396E+02 -.178E+02 0.544E+02 -.351E+02 -.601E+01 -.538E+01 -.455E+01 -.215E-02 -.373E-02 0.273E-02
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-.256E+02 -.375E+03 0.171E+03 0.114E+02 0.428E+03 -.171E+03 0.141E+02 -.535E+02 0.628E+00 0.924E-02 -.387E-03 0.862E-02
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-.813E+02 0.818E+02 0.481E+03 0.108E+03 -.712E+02 -.532E+03 -.263E+02 -.105E+02 0.502E+02 -.146E-01 0.769E-02 0.648E-02
0.135E+03 0.406E+03 0.437E+02 -.169E+03 -.453E+03 -.529E+02 0.344E+02 0.467E+02 0.919E+01 -.201E-02 -.181E-02 0.519E-02
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-.165E+03 0.450E+03 -.219E+03 0.188E+03 -.503E+03 0.224E+03 -.238E+02 0.532E+02 -.531E+01 0.151E-01 -.140E-02 0.374E-02
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0.172E+03 -.811E+02 0.394E+03 -.212E+03 0.103E+03 -.426E+03 0.402E+02 -.217E+02 0.321E+02 0.156E-01 0.560E-02 0.555E-02
0.312E+03 0.243E+03 -.359E+03 -.349E+03 -.271E+03 0.387E+03 0.368E+02 0.288E+02 -.282E+02 -.781E-03 0.834E-02 -.680E-02
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-.718E+02 0.417E+03 -.290E+03 0.760E+02 -.464E+03 0.318E+03 -.411E+01 0.475E+02 -.281E+02 0.115E-01 0.360E-02 -.369E-02
0.194E+03 0.182E+03 0.122E+03 -.235E+03 -.194E+03 -.159E+03 0.413E+02 0.127E+02 0.372E+02 0.196E-02 0.604E-02 0.304E-02
0.231E+03 -.425E+03 -.249E+03 -.271E+03 0.465E+03 0.260E+03 0.397E+02 -.404E+02 -.105E+02 -.107E-01 -.821E-02 -.177E-03
-.233E+03 -.302E+03 -.287E+03 0.278E+03 0.326E+03 0.305E+03 -.446E+02 -.242E+02 -.185E+02 0.133E-01 -.672E-02 -.159E-02
0.899E+02 -.183E+03 -.472E+03 -.978E+02 0.202E+03 0.523E+03 0.787E+01 -.192E+02 -.515E+02 -.311E-02 0.279E-03 -.512E-02
0.194E+03 0.135E+03 -.167E+03 -.243E+03 -.156E+03 0.149E+03 0.488E+02 0.210E+02 0.179E+02 -.134E-01 0.718E-02 0.204E-02
0.510E+02 0.246E+03 0.467E+03 -.406E+02 -.278E+03 -.510E+03 -.105E+02 0.322E+02 0.432E+02 -.523E-02 -.154E-02 -.321E-03
0.397E+03 -.130E+03 0.168E+03 -.453E+03 0.127E+03 -.162E+03 0.569E+02 0.268E+01 -.560E+01 -.163E-01 -.273E-02 0.104E-01
0.795E+02 0.237E+03 0.178E+03 -.926E+02 -.289E+03 -.185E+03 0.133E+02 0.526E+02 0.679E+01 -.323E-02 0.100E-02 0.689E-02
-.262E+03 -.942E+02 0.745E+02 0.317E+03 0.989E+02 -.870E+02 -.552E+02 -.457E+01 0.125E+02 0.947E-02 -.105E-02 0.279E-02
-.305E+03 -.376E+02 -.214E+03 0.337E+03 0.387E+02 0.259E+03 -.316E+02 -.105E+01 -.451E+02 0.185E-01 -.737E-02 0.132E-02
-.170E+03 0.180E+03 0.349E+03 0.190E+03 -.221E+03 -.383E+03 -.200E+02 0.418E+02 0.341E+02 0.527E-02 -.132E-01 -.459E-02
0.207E+03 -.168E+03 -.173E+03 -.226E+03 0.203E+03 0.212E+03 0.187E+02 -.355E+02 -.393E+02 -.398E-02 -.157E-02 0.834E-02
0.413E+03 -.669E+02 0.409E+03 -.445E+03 0.745E+02 -.454E+03 0.321E+02 -.747E+01 0.454E+02 -.106E-01 -.672E-02 0.452E-02
0.721E+02 0.187E+03 0.268E+03 -.780E+02 -.227E+03 -.304E+03 0.588E+01 0.398E+02 0.361E+02 0.685E-03 -.127E-01 -.137E-01
0.435E+03 -.164E+03 0.789E+02 -.484E+03 0.183E+03 -.649E+02 0.494E+02 -.186E+02 -.139E+02 -.125E-01 0.304E-03 -.838E-02
-.481E+03 -.147E+02 0.343E+03 0.533E+03 0.163E+02 -.361E+03 -.514E+02 -.164E+01 0.181E+02 0.110E-01 -.571E-02 -.551E-02
0.102E+03 -.147E+03 0.193E+02 -.111E+03 0.183E+03 0.195E+02 0.904E+01 -.358E+02 -.389E+02 0.162E-01 0.379E-03 -.272E-02
-.521E+02 -.378E+03 -.738E+02 0.621E+02 0.419E+03 0.668E+02 -.989E+01 -.408E+02 0.684E+01 0.688E-03 -.666E-02 -.205E-02
0.299E+02 0.182E+03 -.264E+03 -.508E+02 -.189E+03 0.301E+03 0.210E+02 0.723E+01 -.364E+02 -.542E-02 0.384E-02 0.365E-02
0.412E+02 0.157E+01 -.287E+02 -.464E+02 -.424E+01 0.293E+02 0.553E+01 0.267E+01 -.532E+00 0.244E-02 0.528E-03 0.631E-03
-.400E+02 -.420E+02 0.199E+02 0.431E+02 0.467E+02 -.226E+02 -.308E+01 -.468E+01 0.256E+01 0.124E-02 0.132E-02 -.134E-02
-----------------------------------------------------------------------------------------------
0.328E+02 -.445E+02 0.146E+02 0.114E-12 0.718E-12 0.249E-13 -.329E+02 0.445E+02 -.147E+02 0.605E-01 0.358E-01 0.659E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39250 5.10017 7.49815 -0.338466 0.060850 0.023357
2.20541 6.03193 8.01139 -0.196578 -0.002769 0.179194
2.62768 6.01853 1.45239 0.094922 0.367859 0.008508
2.41241 4.19228 5.18228 -0.000266 0.146380 -0.106305
3.50657 3.98128 6.25750 0.133620 0.255926 0.086860
4.27789 1.61380 6.23662 0.356100 0.091928 -0.032459
0.74490 2.69052 6.72266 0.137702 0.097053 0.274728
1.19695 3.19563 5.24576 -0.287314 0.382144 0.131300
7.86613 3.60584 8.54338 0.076158 0.048270 0.053962
8.34770 2.54090 7.42126 -0.350833 -0.155099 -0.430774
7.34512 6.21786 7.45114 0.174283 0.018209 0.074252
7.02707 4.94457 8.33409 -0.059119 -0.172884 -0.099105
6.68906 6.49117 4.70829 -0.053276 -0.038589 -0.002139
7.46807 5.84326 5.90658 0.015556 -0.221612 0.257713
8.47336 8.26797 3.96613 -0.346341 0.004743 -0.104606
7.00262 7.95175 4.31293 0.029015 -0.136284 -0.054942
7.80578 1.06418 2.10824 0.156232 0.011671 0.013568
8.65901 0.60199 3.29598 -0.229072 -0.211165 -0.237184
3.71523 4.39346 8.61930 0.082612 -0.084544 0.098483
4.32195 6.03420 7.16067 -0.167026 0.021898 0.281767
2.08385 7.12572 7.20846 0.007277 -0.071902 -0.006699
1.94462 4.85087 1.51598 -0.053399 0.087235 -0.041659
2.08528 6.88771 2.34713 0.311954 -0.247393 -0.323186
3.90363 5.79921 1.86448 -0.034629 -0.086435 -0.095936
2.91646 3.98678 3.92991 0.273077 0.148209 0.170445
2.05068 5.50779 5.23417 -0.029266 -0.255532 -0.043707
4.68349 4.25171 5.64817 0.028821 0.117875 -0.190787
4.88335 1.89063 5.06343 0.029746 0.095528 0.020920
3.48398 0.55945 6.02857 -0.347414 -0.278064 0.046763
5.20256 1.22869 7.14734 -0.222842 0.130896 0.080391
1.28213 1.46364 6.83726 -0.066398 -0.189555 -0.048098
1.40465 3.52386 7.60921 -0.070208 -0.027772 -0.117376
1.69647 2.11876 4.61526 0.151375 -0.473474 -0.043373
0.21433 3.74383 4.48111 0.098245 -0.027750 0.204193
6.95024 2.87178 0.21490 -0.042348 0.027247 -0.006476
8.89613 3.87266 0.35418 -0.048476 -0.027540 0.048508
8.48358 1.40212 8.16292 0.018818 0.060953 0.194746
7.36929 2.27781 6.52327 0.287619 0.244088 0.130940
6.39436 7.15363 7.67805 0.072201 -0.081099 -0.064145
-0.52000 6.75457 7.91180 -0.169269 -0.092298 -0.208078
6.86095 5.42316 0.56630 -0.058390 0.036372 -0.168580
5.86466 4.44303 7.86804 0.197061 -0.031924 0.274999
6.99165 5.68449 3.64134 -0.084102 0.027167 0.085421
5.34753 6.45451 4.87304 0.018646 0.155044 0.199351
7.15844 4.51379 5.81015 0.103595 0.152066 -0.054548
-0.25232 5.95065 5.62739 0.113218 0.089713 -0.062057
0.18834 8.30612 5.10479 0.097356 0.013846 0.044158
-0.13245 7.27586 3.15989 0.181078 0.024986 -0.189615
6.57072 8.79206 5.28805 -0.027333 -0.077853 0.179487
6.24884 8.13321 3.19177 -0.158507 0.125494 -0.030084
7.67865 0.03591 1.21883 -0.101004 -0.024075 -0.169779
6.57772 1.51524 2.49041 -0.066978 -0.036622 -0.009870
0.90692 0.64261 2.83300 0.106451 -0.032466 0.017125
8.45331 1.50161 4.29735 -0.289448 0.033407 -0.084102
2.60299 6.61963 0.22233 0.139237 -0.004007 -0.174870
3.55565 2.67744 6.77609 0.061243 -0.019864 0.082578
1.22954 5.54640 8.10628 0.319074 -0.006953 0.084548
8.35784 1.89318 1.65446 0.026010 0.038469 -0.147724
-----------------------------------------------------------------------------------
total drift: -0.001182 0.013761 0.001591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.5263828875 eV
energy without entropy= -319.5408301092 energy(sigma->0) = -319.53119863
d Force = 0.1825842E-01[ 0.277E-02, 0.338E-01] d Energy = 0.1834158E-01-0.832E-04
d Force = 0.2397402E+02[ 0.239E+02, 0.240E+02] d Ewald = 0.2397412E+02-0.921E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.9117444E-01 (-0.8021491E+01)
number of electron 337.9999993 magnetization
augmentation part 48.3691683 magnetization
free energy = -0.319435215493E+03 energy without entropy= -0.319450678462E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.1549021E+00 (-0.1828667E+00)
number of electron 337.9999993 magnetization
augmentation part 48.3812850 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
0.8806
free energy = -0.319590117609E+03 energy without entropy= -0.319605460889E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 3) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) : 0.1276417E-03 (-0.2623617E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3706148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5200
1.0223 2.0177
free energy = -0.319589989967E+03 energy without entropy= -0.319605294469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 4) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.2997255E-02 (-0.2319861E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3658089 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2888
2.3075 0.9047 0.6543
free energy = -0.319592987222E+03 energy without entropy= -0.319608260435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 5) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) : 0.1754033E-03 (-0.3974453E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3666773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.4493 0.8981 0.9019 0.9019
free energy = -0.319592811819E+03 energy without entropy= -0.319608131965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 6) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.3318118E-03 (-0.2114797E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3668283 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2789
2.4477 0.9943 0.9943 0.9790 0.9790
free energy = -0.319592480007E+03 energy without entropy= -0.319607887512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.3941597E-05 (-0.3792523E-04)
number of electron 337.9999993 magnetization
augmentation part 48.3680012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2818
2.4930 0.9936 0.9936 1.2005 1.2005 0.8095
free energy = -0.319592476066E+03 energy without entropy= -0.319607973126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 72( 8) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) : 0.4521786E-05 (-0.1900387E-05)
number of electron 337.9999993 magnetization
augmentation part 48.3680012 magnetization
free energy = -0.319592471544E+03 energy without entropy= -0.319608053600E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.207 13.574 0.001 0.005 0.009 -0.003 -0.015 -0.029
13.574 18.051 0.001 0.006 0.012 -0.004 -0.019 -0.038
0.001 0.001 -4.372 0.009 -0.006 8.571 -0.017 0.012
0.005 0.006 0.009 -4.373 -0.001 -0.017 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.369 0.012 0.002 8.565
-0.003 -0.004 8.571 -0.017 0.012 -18.941 0.034 -0.024
-0.015 -0.019 -0.017 8.573 0.002 0.034 -18.945 -0.004
-0.029 -0.038 0.012 0.002 8.565 -0.024 -0.004 -18.929
total augmentation occupancy for first ion, spin component: 1
6.888 -3.178 0.163 0.282 0.367 0.031 0.058 0.082
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0.163 -0.112 1.423 0.075 -0.087 0.131 -0.015 0.005
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0.082 -0.057 0.005 -0.007 0.117 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1281.81223 -2756.95841 -5217.41960 126.92044 405.05735 -184.87411
Hartree 7094.69498 5798.74373 3566.20579 149.66015 225.08053 -180.56740
E(xc) -1775.42363 -1775.38055 -1775.80196 -0.19775 0.87617 -0.07615
Local -11012.70888 -8244.71571 -3563.91166 -282.75604 -574.56792 381.92116
n-local -1554.24114 -1550.97313 -1550.69024 -1.65581 3.38060 1.82383
augment 646.31939 647.87550 648.86477 0.76658 -7.66697 -2.48542
Kinetic 7263.12411 7245.08691 7251.46378 11.73579 -54.52177 -16.46776
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.1658971 -30.4401510 -35.4076205 4.4733708 -2.3619996 -0.7258582
in kB -30.7259653 -66.0249764 -76.7994650 9.7027837 -5.1231996 -1.5743933
external PRESSURE = -57.8501356 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.316E+02 -.389E+02 0.129E+02 0.668E-12 -.121E-12 -.547E-12 -.316E+02 0.389E+02 -.129E+02 0.841E-02 0.770E-01 0.407E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38738 5.09988 7.50429 -0.161466 -0.072059 0.169384
2.20334 6.02810 8.02198 -0.071262 0.070712 0.149991
2.63562 6.03832 1.46297 0.232256 -0.114600 -0.218157
2.41561 4.19038 5.18638 0.081888 -0.052754 0.041772
3.51020 3.98587 6.26647 0.076725 0.083089 -0.022158
4.29302 1.62104 6.23824 -0.022233 -0.082370 -0.017660
0.74789 2.69186 6.72643 0.157482 -0.111529 0.148183
1.19874 3.19528 5.25139 -0.083619 0.045749 0.015506
7.86865 3.61008 8.54511 0.028965 -0.099761 -0.048087
8.34674 2.54254 7.41479 -0.056243 -0.130351 -0.052947
7.34507 6.21684 7.44953 0.052387 -0.073621 -0.047557
7.02488 4.94282 8.33240 0.164467 -0.011883 0.001805
6.68153 6.49068 4.71045 -0.005389 0.004425 0.137496
7.46377 5.83793 5.90891 0.081923 -0.024105 0.038595
8.46576 8.26040 3.95706 -0.162863 0.116333 -0.019212
6.99918 7.94927 4.31433 -0.050820 0.063196 0.107396
7.79298 1.05140 2.09260 0.043539 0.008080 -0.054457
8.64987 0.59108 3.27640 -0.149868 -0.032573 -0.047436
3.71644 4.38634 8.62567 -0.014509 -0.005198 0.029266
4.31728 6.03458 7.17880 -0.115427 0.070323 0.215218
2.07629 7.12087 7.21809 -0.002581 -0.074129 -0.048723
1.94490 4.86953 1.54302 -0.025819 0.169525 -0.075420
2.10938 6.91145 2.34031 0.118209 0.062486 -0.007209
3.91445 5.80585 1.86684 -0.060808 -0.051591 -0.089837
2.92361 3.98435 3.93957 0.300667 0.123447 0.053332
2.05488 5.49869 5.24046 -0.141852 0.036389 -0.060149
4.68769 4.25628 5.65332 -0.053668 0.126188 -0.092402
4.89079 1.90430 5.06440 0.019456 0.026698 0.058797
3.49501 0.55403 6.03070 -0.033518 0.038571 0.094777
5.21581 1.24509 7.15034 -0.192777 0.061579 0.049472
1.28411 1.45942 6.84007 -0.112819 -0.037199 -0.023990
1.40737 3.52621 7.60553 -0.064436 -0.011340 -0.006731
1.70429 2.10924 4.61788 -0.006982 -0.186560 0.087850
0.21788 3.73985 4.48953 0.042327 -0.000343 0.138854
6.95425 2.86608 0.21188 -0.042651 0.127953 -0.003293
8.89609 3.87648 0.35588 -0.015126 -0.016195 0.052486
8.48377 1.40364 8.16788 -0.008869 0.160836 0.046711
7.37832 2.28306 6.51979 0.108909 0.151164 -0.027223
6.39314 7.15343 7.67262 0.057397 -0.091079 -0.051798
-0.52469 6.75426 7.89797 0.029416 -0.024897 -0.087137
6.85803 5.42818 0.56050 -0.033679 0.059109 -0.023545
5.86779 4.44457 7.87623 -0.081989 -0.162214 0.106713
6.97730 5.68595 3.64332 -0.104458 -0.030317 0.035148
5.34315 6.46328 4.88541 -0.082977 0.128021 0.180966
7.15730 4.51179 5.80950 0.108236 0.080479 -0.046634
-0.25653 5.95518 5.61503 0.022764 0.029814 0.021145
0.19896 8.30264 5.08953 -0.038712 0.016891 -0.106311
-0.14979 7.26611 3.15005 0.246073 -0.033584 -0.241839
6.57952 8.79852 5.29722 0.038796 -0.250493 0.020009
6.23674 8.14057 3.20026 -0.127446 0.082252 0.014176
7.66335 0.02222 1.20143 -0.080010 0.005860 -0.108488
6.56063 1.50054 2.47271 0.038302 -0.047584 -0.007597
0.89831 0.63382 2.80819 0.003100 -0.059274 0.059175
8.45298 1.50369 4.27724 -0.282926 -0.138500 -0.250260
2.61061 6.61797 0.22408 0.138255 0.079917 -0.166278
3.55780 2.67630 6.78261 0.134400 0.058882 -0.016593
1.23462 5.54166 8.12000 0.139344 -0.078171 0.123207
8.34140 1.88165 1.63626 0.022519 0.016303 -0.128304
-----------------------------------------------------------------------------------
total drift: -0.001191 0.012761 0.008140
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.5924715439 eV
energy without entropy= -319.6080536000 energy(sigma->0) = -319.59766556
d Force = 0.6611810E-01[ 0.379E-01, 0.943E-01] d Energy = 0.6608866E-01 0.294E-04
d Force = 0.2509708E+02[ 0.250E+02, 0.252E+02] d Ewald = 0.2509756E+02-0.483E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066089 1 .order -0.066118 -0.094319 -0.037918
(g-gl).g = 0.165E+00 g.g = 0.205E+00 gl.gl = 0.245E+00
g(Force) = 0.205E+00 g(Stress)= 0.000E+00 ortho = 0.873E-02
gamma = 0.67199
trial = 0.44813
opt step = 0.74941 (harmonic = 0.74941) maximal distance =0.04522737
next E = -319.605247 (d E = -0.07886)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5720003E-01 (-0.3626950E+01)
number of electron 337.9999987 magnetization
augmentation part 48.3673029 magnetization
free energy = -0.319535276033E+03 energy without entropy= -0.319551718212E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.6847807E-01 (-0.8103283E-01)
number of electron 337.9999987 magnetization
augmentation part 48.3736362 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
free energy = -0.319603754107E+03 energy without entropy= -0.319620156741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 3) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.1053096E-03 (-0.1148930E-02)
number of electron 337.9999987 magnetization
augmentation part 48.3686470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
1.0271 2.0461
free energy = -0.319603859416E+03 energy without entropy= -0.319620216064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 4) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.1438857E-02 (-0.1039103E-02)
number of electron 337.9999987 magnetization
augmentation part 48.3661696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
2.3189 0.9183 0.6378
free energy = -0.319605298274E+03 energy without entropy= -0.319621619416E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.9679018E-04 (-0.1803111E-03)
number of electron 337.9999987 magnetization
augmentation part 48.3666449 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
2.4450 0.9021 0.8792 0.8792
free energy = -0.319605201484E+03 energy without entropy= -0.319621566718E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 6) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.1551483E-03 (-0.9308329E-04)
number of electron 337.9999987 magnetization
augmentation part 48.3667774 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2733
2.4475 0.9797 0.9797 0.9797 0.9797
free energy = -0.319605046335E+03 energy without entropy= -0.319621480867E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 7) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.3591413E-05 (-0.1775102E-04)
number of electron 337.9999987 magnetization
augmentation part 48.3673780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2878
2.5011 0.9758 0.9758 1.2779 1.1870 0.8094
free energy = -0.319605042744E+03 energy without entropy= -0.319621557187E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 73( 8) ---------------------------------------
eigenvalue-minimisations : 2226
total energy-change (2. order) : 0.2065051E-05 (-0.8884274E-06)
number of electron 337.9999987 magnetization
augmentation part 48.3673780 magnetization
free energy = -0.319605040679E+03 energy without entropy= -0.319621637404E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4480 2 -57.6490 3 -60.4540 4 -58.6899 5 -58.5061
6 -60.7535 7 -59.1496 8 -58.9839 9 -59.1512 10 -59.1725
11 -59.1635 12 -59.0550 13 -58.8946 14 -59.0819 15 -58.6647
16 -58.7508 17 -57.7146 18 -58.3867 19 -81.3305 20 -81.4270
21 -80.9503 22 -81.3934 23 -81.3970 24 -81.0587 25 -81.5143
26 -81.8098 27 -81.5712 28 -81.6528 29 -81.3262 30 -81.4702
31 -81.7870 32 -82.3161 33 -81.6254 34 -81.8627 35 -81.7960
36 -82.1327 37 -81.6735 38 -82.0011 39 -81.9016 40 -82.0886
41 -81.7403 42 -81.9729 43 -81.6236 44 -81.7207 45 -82.0863
46 -82.0470 47 -81.5162 48 -81.6681 49 -81.7146 50 -81.6620
51 -80.9923 52 -80.9428 53 -81.4439 54 -81.5479 55 -77.1540
56 -77.5415 57 -38.3063 58 -38.0025
E-fermi : -2.3305 XC(G=0): -7.9571 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3757 2.00000
2 -28.2008 2.00000
3 -28.1147 2.00000
4 -28.0147 2.00000
5 -27.9614 2.00000
6 -27.8041 2.00000
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69 -9.7422 2.00000
70 -9.7162 2.00000
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82 -9.0055 2.00000
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91 -8.1941 2.00000
92 -8.0728 2.00000
93 -7.9079 2.00000
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96 -6.9966 2.00000
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100 -6.5651 2.00000
101 -6.5123 2.00000
102 -6.4580 2.00000
103 -6.4218 2.00000
104 -6.3765 2.00000
105 -6.2734 2.00000
106 -6.1998 2.00000
107 -6.1897 2.00000
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110 -6.0118 2.00000
111 -5.9378 2.00000
112 -5.8644 2.00000
113 -5.8523 2.00000
114 -5.8241 2.00000
115 -5.7896 2.00000
116 -5.7259 2.00000
117 -5.6995 2.00000
118 -5.6520 2.00000
119 -5.6326 2.00000
120 -5.6081 2.00000
121 -5.5639 2.00000
122 -5.5217 2.00000
123 -5.4942 2.00000
124 -5.4667 2.00000
125 -5.4547 2.00000
126 -5.4295 2.00000
127 -5.3060 2.00000
128 -5.2613 2.00000
129 -5.2314 2.00000
130 -5.1811 2.00000
131 -5.1587 2.00000
132 -5.1485 2.00000
133 -5.0926 2.00000
134 -5.0675 2.00000
135 -5.0174 2.00000
136 -5.0046 2.00000
137 -4.9583 2.00000
138 -4.9171 2.00000
139 -4.8959 2.00000
140 -4.8869 2.00000
141 -4.8542 2.00000
142 -4.8391 2.00000
143 -4.7807 2.00000
144 -4.7281 2.00000
145 -4.6975 2.00000
146 -4.6687 2.00000
147 -4.6150 2.00000
148 -4.5921 2.00000
149 -4.5835 2.00000
150 -4.5215 2.00000
151 -4.3770 2.00000
152 -4.3557 2.00000
153 -4.3068 2.00000
154 -4.2900 2.00000
155 -4.2622 2.00000
156 -4.2425 2.00000
157 -4.1920 2.00000
158 -4.1180 2.00000
159 -4.0839 2.00000
160 -4.0221 2.00000
161 -3.8707 2.00000
162 -3.8134 2.00000
163 -3.5743 2.00000
164 -3.4443 2.00000
165 -3.2038 2.00000
166 -3.0706 2.00000
167 -2.8017 2.00431
168 -2.7461 2.01233
169 -2.4965 1.99458
170 3.5265 0.00000
171 3.7643 0.00000
172 4.0651 0.00000
173 4.1615 0.00000
174 4.5319 0.00000
175 4.6180 0.00000
176 4.6975 0.00000
177 4.7736 0.00000
178 4.9196 0.00000
179 5.2085 0.00000
180 5.2844 0.00000
181 5.5824 0.00000
182 5.6084 0.00000
183 5.8437 0.00000
184 6.0994 0.00000
185 6.3437 0.00000
186 6.5974 0.00000
187 6.6774 0.00000
188 6.7518 0.00000
189 6.8547 0.00000
190 7.0507 0.00000
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192 7.1914 0.00000
193 7.2971 0.00000
194 7.3749 0.00000
195 7.4579 0.00000
196 7.6286 0.00000
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198 7.8510 0.00000
199 7.9422 0.00000
200 7.9532 0.00000
201 8.0319 0.00000
202 8.1519 0.00000
203 8.2271 0.00000
204 8.3326 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3575 2.00000
2 -28.2176 2.00000
3 -28.1224 2.00000
4 -28.0311 2.00000
5 -27.9580 2.00000
6 -27.7965 2.00000
7 -27.6960 2.00000
8 -27.5929 2.00000
9 -27.4720 2.00000
10 -27.3980 2.00000
11 -27.3466 2.00000
12 -27.2029 2.00000
13 -27.0422 2.00000
14 -26.9430 2.00000
15 -26.8518 2.00000
16 -26.5363 2.00000
17 -26.3901 2.00000
18 -26.2940 2.00000
19 -26.2389 2.00000
20 -26.0915 2.00000
21 -26.0149 2.00000
22 -25.9563 2.00000
23 -25.9256 2.00000
24 -25.9070 2.00000
25 -25.8468 2.00000
26 -25.8195 2.00000
27 -25.7748 2.00000
28 -25.7317 2.00000
29 -25.6670 2.00000
30 -25.6202 2.00000
31 -25.5677 2.00000
32 -25.5290 2.00000
33 -25.5127 2.00000
34 -25.5080 2.00000
35 -25.2898 2.00000
36 -24.9864 2.00000
37 -22.5910 2.00000
38 -22.1662 2.00000
39 -15.8226 2.00000
40 -15.6776 2.00000
41 -15.5029 2.00000
42 -15.1647 2.00000
43 -14.8307 2.00000
44 -14.5087 2.00000
45 -14.2469 2.00000
46 -13.8356 2.00000
47 -13.4605 2.00000
48 -13.0143 2.00000
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51 -12.1520 2.00000
52 -11.7768 2.00000
53 -11.4993 2.00000
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56 -11.0247 2.00000
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62 -10.2921 2.00000
63 -10.1013 2.00000
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78 -9.2222 2.00000
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91 -8.1940 2.00000
92 -8.0792 2.00000
93 -7.8828 2.00000
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100 -6.5765 2.00000
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110 -5.9766 2.00000
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115 -5.7565 2.00000
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133 -5.1247 2.00000
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136 -5.0075 2.00000
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148 -4.5938 2.00000
149 -4.5602 2.00000
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159 -4.0646 2.00000
160 -3.9835 2.00000
161 -3.8889 2.00000
162 -3.7817 2.00000
163 -3.5770 2.00000
164 -3.4436 2.00000
165 -3.2375 2.00000
166 -3.0709 2.00000
167 -2.8035 2.00415
168 -2.7467 2.01220
169 -2.5029 2.00840
170 3.5503 0.00000
171 3.7612 0.00000
172 3.9919 0.00000
173 4.1581 0.00000
174 4.4857 0.00000
175 4.6179 0.00000
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180 5.3111 0.00000
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204 8.3484 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3712 2.00000
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3 -28.1162 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1281.86849 -2772.19291 -5218.86105 126.11027 404.90909 -179.75575
Hartree 7091.28042 5785.46068 3565.98576 147.79637 223.55652 -178.32923
E(xc) -1775.41309 -1775.37461 -1775.80368 -0.18745 0.88072 -0.06045
Local -11008.63445 -8216.28936 -3562.78322 -279.59250 -572.47619 375.06914
n-local -1554.27987 -1550.83054 -1550.80001 -1.66609 3.34622 1.71126
augment 646.28389 647.79582 648.96885 0.72069 -7.66687 -2.50342
Kinetic 7262.67480 7244.76700 7252.18078 11.32668 -54.81861 -16.58696
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.0752780 -30.7824129 -35.2310650 4.5079630 -2.2691151 -0.4554173
in kB -30.5294116 -66.7673459 -76.4165146 9.7778144 -4.9217322 -0.9878045
external PRESSURE = -57.9044240 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.308E+03 0.239E+03 -.359E+03 -.344E+03 -.268E+03 0.387E+03 0.363E+02 0.293E+02 -.276E+02 0.828E-03 0.716E-02 -.351E-02
-.231E+03 -.903E+01 -.394E+03 0.273E+03 0.199E+02 0.430E+03 -.414E+02 -.109E+02 -.357E+02 0.171E-02 0.120E-01 -.254E-03
-.770E+02 0.412E+03 -.285E+03 0.811E+02 -.458E+03 0.313E+03 -.415E+01 0.462E+02 -.280E+02 -.870E-03 0.266E-02 -.868E-03
0.190E+03 0.183E+03 0.130E+03 -.232E+03 -.196E+03 -.169E+03 0.424E+02 0.129E+02 0.387E+02 0.560E-03 0.815E-02 -.621E-03
0.230E+03 -.425E+03 -.246E+03 -.270E+03 0.465E+03 0.256E+03 0.396E+02 -.404E+02 -.102E+02 -.130E-02 -.719E-02 -.183E-02
-.241E+03 -.302E+03 -.284E+03 0.287E+03 0.327E+03 0.303E+03 -.459E+02 -.250E+02 -.181E+02 0.256E-02 -.649E-02 -.182E-02
0.852E+02 -.183E+03 -.475E+03 -.934E+02 0.203E+03 0.527E+03 0.810E+01 -.197E+02 -.513E+02 0.397E-03 0.269E-02 -.749E-03
0.198E+03 0.136E+03 -.166E+03 -.249E+03 -.158E+03 0.148E+03 0.505E+02 0.215E+02 0.177E+02 -.630E-03 0.639E-02 -.249E-03
0.521E+02 0.249E+03 0.468E+03 -.420E+02 -.281E+03 -.511E+03 -.102E+02 0.324E+02 0.437E+02 -.236E-02 -.104E-02 0.951E-03
0.398E+03 -.134E+03 0.161E+03 -.455E+03 0.132E+03 -.154E+03 0.571E+02 0.190E+01 -.653E+01 -.290E-02 -.339E-02 0.232E-02
0.760E+02 0.238E+03 0.181E+03 -.892E+02 -.291E+03 -.189E+03 0.133E+02 0.532E+02 0.712E+01 -.149E-02 0.394E-02 -.109E-02
-.264E+03 -.933E+02 0.807E+02 0.318E+03 0.985E+02 -.939E+02 -.541E+02 -.526E+01 0.132E+02 0.787E-04 -.771E-03 -.217E-02
-.311E+03 -.413E+02 -.205E+03 0.344E+03 0.426E+02 0.248E+03 -.322E+02 -.133E+01 -.438E+02 0.265E-02 -.119E-01 -.202E-02
-.170E+03 0.184E+03 0.350E+03 0.189E+03 -.226E+03 -.384E+03 -.191E+02 0.421E+02 0.341E+02 0.289E-03 -.134E-01 -.480E-02
0.197E+03 -.167E+03 -.173E+03 -.214E+03 0.202E+03 0.211E+03 0.173E+02 -.351E+02 -.386E+02 0.674E-03 -.438E-02 0.327E-02
0.414E+03 -.698E+02 0.400E+03 -.447E+03 0.782E+02 -.445E+03 0.327E+02 -.830E+01 0.448E+02 -.533E-02 -.860E-02 0.234E-02
0.734E+02 0.186E+03 0.260E+03 -.796E+02 -.226E+03 -.296E+03 0.608E+01 0.394E+02 0.360E+02 -.192E-02 -.127E-01 -.672E-02
0.434E+03 -.165E+03 0.738E+02 -.483E+03 0.183E+03 -.602E+02 0.492E+02 -.182E+02 -.136E+02 -.607E-02 -.241E-03 -.170E-02
-.478E+03 -.221E+02 0.335E+03 0.529E+03 0.240E+02 -.353E+03 -.511E+02 -.196E+01 0.182E+02 0.780E-03 -.978E-02 -.514E-02
0.946E+02 -.151E+03 0.254E+02 -.103E+03 0.186E+03 0.119E+02 0.791E+01 -.357E+02 -.377E+02 -.114E-02 0.192E-02 -.183E-02
-.503E+02 -.372E+03 -.709E+02 0.611E+02 0.412E+03 0.633E+02 -.106E+02 -.401E+02 0.747E+01 -.481E-03 -.388E-02 0.162E-02
0.348E+02 0.185E+03 -.263E+03 -.563E+02 -.193E+03 0.299E+03 0.217E+02 0.782E+01 -.361E+02 0.233E-02 0.648E-02 0.687E-03
0.422E+02 0.223E+01 -.295E+02 -.479E+02 -.514E+01 0.302E+02 0.565E+01 0.278E+01 -.575E+00 0.589E-03 0.707E-03 0.436E-03
-.398E+02 -.419E+02 0.183E+02 0.428E+02 0.466E+02 -.210E+02 -.304E+01 -.469E+01 0.260E+01 0.841E-04 0.968E-03 -.604E-03
-----------------------------------------------------------------------------------------------
0.308E+02 -.352E+02 0.117E+02 0.284E-13 0.120E-11 0.217E-12 -.308E+02 0.351E+02 -.117E+02 0.264E-02 0.595E-01 0.628E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38394 5.09969 7.50843 -0.040971 -0.159334 0.266362
2.20194 6.02552 8.02910 0.013467 0.124355 0.129168
2.64097 6.05163 1.47008 0.332654 -0.454791 -0.386887
2.41776 4.18910 5.18914 0.138388 -0.192544 0.141913
3.51265 3.98895 6.27250 0.037525 -0.035253 -0.096973
4.30319 1.62590 6.23932 -0.268180 -0.189068 -0.005106
0.74991 2.69276 6.72897 0.169078 -0.251646 0.062751
1.19995 3.19504 5.25517 0.051758 -0.171659 -0.055140
7.87034 3.61293 8.54627 -0.004116 -0.199324 -0.115173
8.34610 2.54364 7.41044 0.151428 -0.109795 0.206792
7.34503 6.21615 7.44845 -0.035431 -0.137070 -0.130114
7.02342 4.94165 8.33127 0.324072 0.099385 0.073197
6.67647 6.49036 4.71190 0.025973 0.034017 0.230925
7.46088 5.83435 5.91048 0.126717 0.109817 -0.109117
8.46064 8.25531 3.95097 -0.037695 0.193197 0.036033
6.99687 7.94761 4.31526 -0.102364 0.196485 0.212683
7.78437 1.04280 2.08208 -0.029433 0.007861 -0.099082
8.64373 0.58374 3.26324 -0.095966 0.084991 0.076005
3.71725 4.38155 8.62996 -0.079299 0.046933 -0.015281
4.31415 6.03484 7.19099 -0.081524 0.102725 0.172095
2.07120 7.11761 7.22457 -0.010443 -0.077115 -0.076704
1.94508 4.88207 1.56120 -0.005161 0.229567 -0.096304
2.12557 6.92741 2.33572 -0.016289 0.284460 0.216130
3.92173 5.81031 1.86842 -0.082920 -0.028297 -0.086630
2.92841 3.98271 3.94606 0.320522 0.105787 -0.026953
2.05770 5.49257 5.24469 -0.220272 0.239617 -0.072180
4.69052 4.25935 5.65677 -0.107661 0.132188 -0.026675
4.89579 1.91348 5.06505 0.013598 -0.018435 0.083321
3.50242 0.55039 6.03213 0.165357 0.239923 0.124368
5.22471 1.25612 7.15236 -0.171147 0.014338 0.030578
1.28543 1.45657 6.84196 -0.143523 0.062876 -0.007533
1.40920 3.52778 7.60306 -0.059740 0.001235 0.070226
1.70955 2.10283 4.61963 -0.108035 -0.003625 0.169911
0.22026 3.73717 4.49519 0.001222 0.020096 0.092673
6.95695 2.86225 0.20985 -0.043541 0.196288 -0.000885
8.89607 3.87905 0.35702 0.007019 -0.008397 0.055619
8.48390 1.40467 8.17121 -0.026990 0.224742 -0.052509
7.38439 2.28658 6.51745 -0.020306 0.086015 -0.141467
6.39232 7.15329 7.66896 0.047307 -0.098347 -0.044165
-0.52785 6.75406 7.88867 0.168764 0.022878 -0.003673
6.85607 5.43155 0.55660 -0.015769 0.076355 0.074922
5.86990 4.44560 7.88173 -0.278396 -0.254655 -0.009958
6.96765 5.68694 3.64465 -0.119373 -0.068585 0.001734
5.34021 6.46918 4.89373 -0.148442 0.110124 0.167684
7.15654 4.51045 5.80906 0.111686 0.032015 -0.042025
-0.25936 5.95822 5.60672 -0.039705 -0.010643 0.077374
0.20611 8.30031 5.07927 -0.132329 0.017640 -0.206915
-0.16144 7.25955 3.14343 0.286818 -0.070790 -0.274006
6.58543 8.80286 5.30339 0.080750 -0.365464 -0.086722
6.22861 8.14552 3.20596 -0.104393 0.051926 0.045939
7.65306 0.01302 1.18974 -0.066530 0.026319 -0.068205
6.54914 1.49066 2.46082 0.108624 -0.054923 -0.008484
0.89252 0.62791 2.79152 -0.065795 -0.078157 0.088810
8.45276 1.50509 4.26371 -0.279413 -0.252059 -0.359884
2.61574 6.61685 0.22526 0.137413 0.132411 -0.155647
3.55925 2.67553 6.78700 0.184309 0.110645 -0.082850
1.23803 5.53847 8.12923 0.016590 -0.128035 0.150438
8.33034 1.87391 1.62403 0.020111 0.000800 -0.114407
-----------------------------------------------------------------------------------
total drift: -0.000524 0.006134 0.008935
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.6050406787 eV
energy without entropy= -319.6216374045 energy(sigma->0) = -319.61057292
d Force = 0.1266091E-01[-0.169E-03, 0.255E-01] d Energy = 0.1256913E-01 0.918E-04
d Force = 0.1673212E+02[ 0.167E+02, 0.168E+02] d Ewald = 0.1673228E+02-0.156E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1348265E+00 (-0.1021578E+02)
number of electron 337.9999978 magnetization
augmentation part 48.3704296 magnetization
free energy = -0.319470216216E+03 energy without entropy= -0.319487097846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 2) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1975464E+00 (-0.2286496E+00)
number of electron 337.9999978 magnetization
augmentation part 48.3853665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
0.8898
free energy = -0.319667762628E+03 energy without entropy= -0.319685045813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 3) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.5279423E-03 (-0.3022844E-02)
number of electron 337.9999978 magnetization
augmentation part 48.3724880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5402
1.0117 2.0687
free energy = -0.319667234686E+03 energy without entropy= -0.319684550342E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 4) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.3818848E-02 (-0.2735406E-02)
number of electron 337.9999978 magnetization
augmentation part 48.3662130 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
2.3099 0.9147 0.6255
free energy = -0.319671053534E+03 energy without entropy= -0.319688410308E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1135531E-03 (-0.5505997E-03)
number of electron 337.9999978 magnetization
augmentation part 48.3675657 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
2.4394 0.9025 0.8958 0.8958
free energy = -0.319670939981E+03 energy without entropy= -0.319688440508E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4364673E-03 (-0.2449622E-03)
number of electron 337.9999978 magnetization
augmentation part 48.3675177 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
2.4460 1.0240 1.0240 0.9588 0.9588
free energy = -0.319670503514E+03 energy without entropy= -0.319688216606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2172912E-04 (-0.5362601E-04)
number of electron 337.9999978 magnetization
augmentation part 48.3693015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2629
2.4738 0.9692 0.9692 1.1825 1.1825 0.8006
free energy = -0.319670481785E+03 energy without entropy= -0.319688435274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 74( 8) ---------------------------------------
eigenvalue-minimisations : 2973
total energy-change (2. order) : 0.9969346E-05 (-0.2600879E-05)
number of electron 337.9999978 magnetization
augmentation part 48.3693015 magnetization
free energy = -0.319670471815E+03 energy without entropy= -0.319688662404E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4398 2 -57.6566 3 -60.4727 4 -58.6744 5 -58.5046
6 -60.7640 7 -59.1532 8 -58.9798 9 -59.1613 10 -59.1828
11 -59.1692 12 -59.0527 13 -58.8819 14 -59.0830 15 -58.6427
16 -58.7638 17 -57.6907 18 -58.3729 19 -81.3607 20 -81.3855
21 -80.9501 22 -81.4396 23 -81.2829 24 -81.1461 25 -81.5094
26 -81.7546 27 -81.5788 28 -81.6619 29 -81.3741 30 -81.4901
31 -81.8416 32 -82.3518 33 -81.5949 34 -81.9075 35 -81.8120
36 -82.1333 37 -81.7184 38 -82.0399 39 -81.8988 40 -82.0920
41 -81.7491 42 -81.9093 43 -81.6020 44 -81.7048 45 -82.0998
46 -82.0439 47 -81.5228 48 -81.5620 49 -81.7864 50 -81.6307
51 -80.9565 52 -80.9235 53 -81.3927 54 -81.5782 55 -77.2143
56 -77.5157 57 -38.3434 58 -37.9795
E-fermi : -2.3419 XC(G=0): -7.9577 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3844 2.00000
2 -28.2205 2.00000
3 -28.1447 2.00000
4 -28.0078 2.00000
5 -27.9593 2.00000
6 -27.7934 2.00000
7 -27.6961 2.00000
8 -27.6052 2.00000
9 -27.4858 2.00000
10 -27.3822 2.00000
11 -27.3102 2.00000
12 -27.2021 2.00000
13 -27.0270 2.00000
14 -26.9441 2.00000
15 -26.8111 2.00000
16 -26.5462 2.00000
17 -26.3831 2.00000
18 -26.3473 2.00000
19 -26.2426 2.00000
20 -26.0904 2.00000
21 -26.0112 2.00000
22 -25.9780 2.00000
23 -25.9150 2.00000
24 -25.8920 2.00000
25 -25.8682 2.00000
26 -25.8401 2.00000
27 -25.7987 2.00000
28 -25.7055 2.00000
29 -25.6585 2.00000
30 -25.5852 2.00000
31 -25.5647 2.00000
32 -25.5418 2.00000
33 -25.5066 2.00000
34 -25.4892 2.00000
35 -25.3465 2.00000
36 -24.9530 2.00000
37 -22.5603 2.00000
38 -22.2500 2.00000
39 -15.8360 2.00000
40 -15.6650 2.00000
41 -15.5009 2.00000
42 -15.1841 2.00000
43 -14.8449 2.00000
44 -14.5294 2.00000
45 -14.2343 2.00000
46 -13.8605 2.00000
47 -13.4541 2.00000
48 -12.9907 2.00000
49 -12.6901 2.00000
50 -12.5646 2.00000
51 -12.1811 2.00000
52 -11.7999 2.00000
53 -11.5339 2.00000
54 -11.3087 2.00000
55 -11.1138 2.00000
56 -11.0538 2.00000
57 -10.7934 2.00000
58 -10.6808 2.00000
59 -10.5234 2.00000
60 -10.4764 2.00000
61 -10.2869 2.00000
62 -10.1968 2.00000
63 -10.1521 2.00000
64 -10.1068 2.00000
65 -10.0345 2.00000
66 -9.9363 2.00000
67 -9.9019 2.00000
68 -9.7550 2.00000
69 -9.7454 2.00000
70 -9.7265 2.00000
71 -9.6354 2.00000
72 -9.6262 2.00000
73 -9.5578 2.00000
74 -9.4887 2.00000
75 -9.4043 2.00000
76 -9.3542 2.00000
77 -9.2903 2.00000
78 -9.2281 2.00000
79 -9.1747 2.00000
80 -9.0783 2.00000
81 -9.0505 2.00000
82 -8.9958 2.00000
83 -8.9681 2.00000
84 -8.8475 2.00000
85 -8.8102 2.00000
86 -8.7623 2.00000
87 -8.6669 2.00000
88 -8.5125 2.00000
89 -8.4826 2.00000
90 -8.2165 2.00000
91 -8.1719 2.00000
92 -8.0486 2.00000
93 -7.9212 2.00000
94 -7.2795 2.00000
95 -7.1060 2.00000
96 -7.0003 2.00000
97 -6.8571 2.00000
98 -6.7999 2.00000
99 -6.5983 2.00000
100 -6.5628 2.00000
101 -6.5117 2.00000
102 -6.4639 2.00000
103 -6.4286 2.00000
104 -6.3898 2.00000
105 -6.2664 2.00000
106 -6.2073 2.00000
107 -6.1819 2.00000
108 -6.1039 2.00000
109 -6.0633 2.00000
110 -6.0190 2.00000
111 -5.9440 2.00000
112 -5.8755 2.00000
113 -5.8504 2.00000
114 -5.8322 2.00000
115 -5.7959 2.00000
116 -5.7125 2.00000
117 -5.7042 2.00000
118 -5.6588 2.00000
119 -5.6285 2.00000
120 -5.6060 2.00000
121 -5.5528 2.00000
122 -5.5347 2.00000
123 -5.4879 2.00000
124 -5.4620 2.00000
125 -5.4455 2.00000
126 -5.4255 2.00000
127 -5.3108 2.00000
128 -5.2598 2.00000
129 -5.2247 2.00000
130 -5.1824 2.00000
131 -5.1666 2.00000
132 -5.1419 2.00000
133 -5.1076 2.00000
134 -5.0661 2.00000
135 -5.0185 2.00000
136 -5.0117 2.00000
137 -4.9624 2.00000
138 -4.9232 2.00000
139 -4.9037 2.00000
140 -4.8726 2.00000
141 -4.8587 2.00000
142 -4.8301 2.00000
143 -4.7868 2.00000
144 -4.7090 2.00000
145 -4.6905 2.00000
146 -4.6719 2.00000
147 -4.6253 2.00000
148 -4.5925 2.00000
149 -4.5830 2.00000
150 -4.5082 2.00000
151 -4.3875 2.00000
152 -4.3594 2.00000
153 -4.3314 2.00000
154 -4.2809 2.00000
155 -4.2500 2.00000
156 -4.2357 2.00000
157 -4.2057 2.00000
158 -4.1154 2.00000
159 -4.0813 2.00000
160 -4.0296 2.00000
161 -3.8919 2.00000
162 -3.8172 2.00000
163 -3.5870 2.00000
164 -3.4523 2.00000
165 -3.2032 2.00000
166 -3.0693 2.00000
167 -2.8076 2.00481
168 -2.7328 2.01845
169 -2.5051 1.98806
170 3.5220 0.00000
171 3.7888 0.00000
172 4.0743 0.00000
173 4.1629 0.00000
174 4.5322 0.00000
175 4.6060 0.00000
176 4.7164 0.00000
177 4.7883 0.00000
178 4.9222 0.00000
179 5.2066 0.00000
180 5.2816 0.00000
181 5.6020 0.00000
182 5.6199 0.00000
183 5.8327 0.00000
184 6.0986 0.00000
185 6.3496 0.00000
186 6.5914 0.00000
187 6.6738 0.00000
188 6.7519 0.00000
189 6.8589 0.00000
190 7.0588 0.00000
191 7.1245 0.00000
192 7.2104 0.00000
193 7.3098 0.00000
194 7.3770 0.00000
195 7.4749 0.00000
196 7.6473 0.00000
197 7.7649 0.00000
198 7.8581 0.00000
199 7.9283 0.00000
200 7.9447 0.00000
201 8.0176 0.00000
202 8.1817 0.00000
203 8.2242 0.00000
204 8.3684 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3632 2.00000
2 -28.2422 2.00000
3 -28.1529 2.00000
4 -28.0207 2.00000
5 -27.9559 2.00000
6 -27.7858 2.00000
7 -27.6884 2.00000
8 -27.6059 2.00000
9 -27.4861 2.00000
10 -27.3798 2.00000
11 -27.3367 2.00000
12 -27.1806 2.00000
13 -27.0232 2.00000
14 -26.9500 2.00000
15 -26.8112 2.00000
16 -26.5401 2.00000
17 -26.3823 2.00000
18 -26.3468 2.00000
19 -26.2523 2.00000
20 -26.0949 2.00000
21 -26.0200 2.00000
22 -25.9645 2.00000
23 -25.9314 2.00000
24 -25.8956 2.00000
25 -25.8446 2.00000
26 -25.8401 2.00000
27 -25.8114 2.00000
28 -25.7022 2.00000
29 -25.6632 2.00000
30 -25.5857 2.00000
31 -25.5625 2.00000
32 -25.5416 2.00000
33 -25.5133 2.00000
34 -25.4891 2.00000
35 -25.3475 2.00000
36 -24.9540 2.00000
37 -22.5609 2.00000
38 -22.2504 2.00000
39 -15.8303 2.00000
40 -15.6733 2.00000
41 -15.5133 2.00000
42 -15.1693 2.00000
43 -14.8316 2.00000
44 -14.5232 2.00000
45 -14.2662 2.00000
46 -13.8378 2.00000
47 -13.4578 2.00000
48 -13.0108 2.00000
49 -12.6566 2.00000
50 -12.6032 2.00000
51 -12.1637 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.207 13.574 0.001 0.005 0.009 -0.003 -0.015 -0.029
13.574 18.050 0.001 0.006 0.012 -0.004 -0.019 -0.038
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0.005 0.006 0.009 -4.373 -0.001 -0.017 8.572 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1279.03003 -2795.19408 -5220.15317 118.45588 396.74990 -176.85214
Hartree 7092.08941 5761.97693 3566.51543 138.76280 221.13282 -178.77844
E(xc) -1775.46637 -1775.40980 -1775.86562 -0.17595 0.85656 -0.04161
Local -11012.19512 -8169.05423 -3562.82442 -262.00412 -562.87436 373.33625
n-local -1554.30964 -1550.87611 -1551.02517 -1.68354 3.49745 1.58807
augment 646.23459 647.68313 649.12513 0.62773 -7.59118 -2.47495
Kinetic 7262.58277 7244.24768 7253.64809 10.46306 -54.32251 -16.63114
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.2128938 -30.7449844 -34.6982412 4.4458462 -2.5513229 0.1460321
in kB -30.8279015 -66.6861630 -75.2608145 9.6430827 -5.5338435 0.3167449
external PRESSURE = -57.5916264 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.898E+02 -.218E+02 -.289E+02 -.996E+02 0.209E+02 0.239E+02 0.995E+01 0.895E+00 0.517E+01 -.381E-02 0.185E-02 0.375E-02
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0.382E+02 0.187E+03 -.262E+03 -.595E+02 -.195E+03 0.298E+03 0.215E+02 0.792E+01 -.361E+02 0.127E-02 0.683E-02 0.658E-02
0.427E+02 0.277E+01 -.299E+02 -.485E+02 -.577E+01 0.307E+02 0.566E+01 0.286E+01 -.593E+00 0.337E-02 -.345E-03 0.139E-03
-.397E+02 -.417E+02 0.172E+02 0.428E+02 0.464E+02 -.199E+02 -.302E+01 -.469E+01 0.261E+01 0.107E-02 0.355E-02 -.329E-02
-----------------------------------------------------------------------------------------------
0.313E+02 -.310E+02 0.147E+02 -.284E-13 -.568E-12 0.124E-12 -.313E+02 0.310E+02 -.148E+02 0.711E-02 -.296E-01 0.149E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37755 5.09549 7.52143 0.131289 -0.063068 0.145839
2.20009 6.02454 8.04342 0.058599 0.043800 -0.020491
2.65749 6.06131 1.47173 0.055212 -0.133625 -0.116139
2.42452 4.18238 5.19694 0.051793 0.018512 0.044598
3.51739 3.99292 6.27956 -0.018986 -0.143379 -0.073831
4.31253 1.62888 6.24090 -0.268175 -0.004095 0.045438
0.75721 2.68799 6.73448 -0.035956 -0.116598 -0.104934
1.20310 3.19046 5.25974 0.224802 -0.291961 -0.004241
7.87289 3.61250 8.54527 -0.004508 -0.117173 -0.088139
8.34880 2.54266 7.40870 0.278081 0.076917 0.262949
7.34411 6.21170 7.44356 -0.014530 -0.070734 -0.140253
7.02907 4.94225 8.33129 -0.012595 0.018060 0.051326
6.66918 6.49068 4.71984 -0.055707 0.083127 0.098670
7.45946 5.83144 5.91026 0.074355 0.151235 -0.206096
8.45172 8.25208 3.94232 0.173845 -0.060823 -0.203236
6.99074 7.94982 4.32194 -0.008582 0.011670 0.002115
7.77017 1.02953 2.06318 -0.032052 -0.039798 -0.152711
8.63176 0.57434 3.24449 -0.026473 0.025500 -0.081086
3.71657 4.37521 8.63629 -0.135698 0.007071 0.084703
4.30723 6.03777 7.21430 -0.052465 0.063497 0.120164
2.06298 7.11061 7.23283 -0.035961 -0.054800 -0.122402
1.94525 4.90733 1.58731 -0.010297 0.141450 -0.170484
2.15053 6.95938 2.33384 0.080974 0.147801 0.063876
3.93109 5.81660 1.86877 0.053062 -0.073393 -0.087604
2.94380 3.98275 3.95556 0.249177 0.050290 0.002290
2.05671 5.48888 5.24954 -0.187748 0.116205 -0.066430
4.69231 4.26740 5.66153 -0.099124 0.162750 0.032340
4.90395 1.92741 5.06811 -0.007054 -0.107742 0.083020
3.51809 0.55056 6.03741 0.167016 0.231806 0.091241
5.23446 1.27373 7.15628 -0.089918 -0.092176 0.047777
1.28399 1.45366 6.84474 -0.011481 -0.075923 0.065575
1.41060 3.53028 7.60091 0.006255 -0.001373 0.180812
1.71513 2.09272 4.62655 -0.193697 0.095139 0.137722
0.22403 3.73347 4.50632 -0.038790 0.006594 0.019533
6.96010 2.86106 0.20665 -0.063435 0.213832 0.020024
8.89621 3.88286 0.36017 0.013493 -0.040225 0.023170
8.48344 1.41179 8.17514 -0.041067 0.065037 -0.063714
7.39340 2.29421 6.51033 -0.071180 -0.008142 -0.174003
6.39220 7.15066 7.66216 0.033484 -0.116651 -0.035882
-0.52865 6.75430 7.87403 0.224790 0.027934 0.060303
6.85261 5.43871 0.55234 0.073470 0.050685 0.087928
5.86637 4.44097 7.89011 -0.045055 -0.168372 -0.024752
6.94963 5.68681 3.64678 -0.165859 -0.014242 0.089858
5.33196 6.48112 4.91087 -0.077957 0.072235 0.153271
7.15807 4.50913 5.80734 0.097259 -0.029775 -0.039252
-0.26476 5.96273 5.59560 -0.011968 -0.022677 0.104562
0.21404 8.29708 5.05813 -0.180987 0.035623 -0.210239
-0.17265 7.24754 3.12636 0.127248 0.172711 -0.060356
6.59667 8.80070 5.31092 -0.003216 -0.210308 0.064295
6.21332 8.15454 3.21601 -0.051769 0.000256 0.146311
7.63533 -0.00074 1.16975 -0.044511 0.043083 -0.029987
6.53382 1.47385 2.44199 0.110933 -0.012618 -0.001970
0.88184 0.61674 2.76759 -0.123753 -0.065994 0.127062
8.44556 1.50110 4.23371 -0.263564 -0.098935 -0.202519
2.62714 6.61836 0.22328 0.174342 0.140716 0.015311
3.56603 2.67704 6.79184 0.131487 0.131459 -0.108022
1.24379 5.53034 8.14737 -0.116185 -0.133462 0.197019
8.31352 1.86179 1.60207 0.009334 -0.036939 -0.080326
-----------------------------------------------------------------------------------
total drift: 0.000279 -0.000072 0.007694
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.6704718153 eV
energy without entropy= -319.6886624044 energy(sigma->0) = -319.67653534
d Force = 0.6551598E-01[ 0.450E-01, 0.860E-01] d Energy = 0.6543114E-01 0.848E-04
d Force = 0.2145391E+02[ 0.216E+02, 0.213E+02] d Ewald = 0.2145472E+02-0.810E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.065431 1 .order -0.065516 -0.086012 -0.045020
(g-gl).g = 0.190E+00 g.g = 0.170E+00 gl.gl = 0.205E+00
g(Force) = 0.170E+00 g(Stress)= 0.000E+00 ortho =-0.562E-03
gamma = 0.92776
trial = 0.50839
opt step = 1.06672 (harmonic = 1.06672) maximal distance =0.06707460
next E = -319.695278 (d E = -0.09024)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2168500E+00 (-0.1232618E+02)
number of electron 337.9999979 magnetization
augmentation part 48.3710021 magnetization
free energy = -0.319453631799E+03 energy without entropy= -0.319472511153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 2) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2387566E+00 (-0.2763362E+00)
number of electron 337.9999979 magnetization
augmentation part 48.3904358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8869
0.8869
free energy = -0.319692388445E+03 energy without entropy= -0.319711895939E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 3) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.9193555E-03 (-0.3702828E-02)
number of electron 337.9999979 magnetization
augmentation part 48.3743304 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5326
1.0076 2.0577
free energy = -0.319691469089E+03 energy without entropy= -0.319711382907E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 4) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.4351611E-02 (-0.3271676E-02)
number of electron 337.9999979 magnetization
augmentation part 48.3665095 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2837
2.3064 0.9049 0.6399
free energy = -0.319695820701E+03 energy without entropy= -0.319717000963E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1868216E-03 (-0.6484831E-03)
number of electron 337.9999979 magnetization
augmentation part 48.3682211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.4420 0.8993 0.9088 0.9088
free energy = -0.319695633879E+03 energy without entropy= -0.319717749118E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.6662725E-03 (-0.2752965E-03)
number of electron 337.9999979 magnetization
augmentation part 48.3682466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2435
2.4296 0.9077 0.9077 0.9862 0.9862
free energy = -0.319694967607E+03 energy without entropy= -0.319718715297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 7) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1909468E-03 (-0.4465853E-04)
number of electron 337.9999979 magnetization
augmentation part 48.3693241 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0548
2.4303 0.9796 0.9796 0.8985 0.8985 0.1421
free energy = -0.319694776660E+03 energy without entropy= -0.319719747809E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 8) ---------------------------------------
eigenvalue-minimisations : 4125
total energy-change (2. order) :-0.3008025E-03 (-0.1918514E-04)
number of electron 337.9999979 magnetization
augmentation part 48.3695029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
1.6018 2.4491 0.9432 0.9432 1.1082 1.1082 0.7202
free energy = -0.319695077462E+03 energy without entropy= -0.319717588825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 9) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1989213E-03 (-0.6582599E-04)
number of electron 337.9999979 magnetization
augmentation part 48.3703797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
2.4505 2.4596 1.0171 1.0171 1.1571 1.1571 0.8004 0.8004
free energy = -0.319695276384E+03 energy without entropy= -0.319715026056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 10) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.7014096E-04 (-0.3731086E-04)
number of electron 337.9999979 magnetization
augmentation part 48.3697801 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
2.7143 2.4961 1.1285 1.1285 1.3068 1.1808 0.9438 0.9438 0.7863
free energy = -0.319695346525E+03 energy without entropy= -0.319713589936E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 11) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.3048520E-04 (-0.6666521E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3701181 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4299
2.8310 2.4915 1.8364 1.0428 1.0428 1.2706 1.0276 1.0276 0.8644 0.8644
free energy = -0.319695377010E+03 energy without entropy= -0.319712662765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 12) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) :-0.1684237E-04 (-0.7259441E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3698891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4551
2.8648 2.6099 2.1937 1.3141 1.3141 1.0330 1.0330 1.0448 0.8126 0.8930
0.8930
free energy = -0.319695393852E+03 energy without entropy= -0.319711818259E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 13) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.1651393E-04 (-0.6257248E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3699370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4577
2.8905 2.5957 2.5957 1.6908 1.3592 1.0308 1.0308 0.8755 0.8755 0.9457
0.8702 0.7324
free energy = -0.319695410366E+03 energy without entropy= -0.319711228763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 14) ---------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) :-0.1723092E-04 (-0.1701600E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3698951 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5238
2.9177 3.3375 2.6617 2.0851 1.0676 1.0676 1.2332 0.9522 0.9522 1.0078
0.8695 0.8695 0.7880
free energy = -0.319695427597E+03 energy without entropy= -0.319710659984E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 15) ---------------------------------------
eigenvalue-minimisations : 3477
total energy-change (2. order) :-0.2562599E-04 (-0.6217476E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3699230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3951
2.8900 2.5540 2.5540 1.9528 1.3922 1.0495 1.0495 0.9134 0.9134 1.0063
0.7810 0.8993 0.8993 0.6768
free energy = -0.319695453223E+03 energy without entropy= -0.319710196135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 16) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1903726E-04 (-0.4787866E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3699187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
2.8888 2.7144 2.5451 2.0130 1.3745 1.0515 1.0515 0.9232 0.9232 1.0101
0.7892 0.8966 0.8966 0.8266 0.1260
free energy = -0.319695434186E+03 energy without entropy= -0.319710612652E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 75( 17) ---------------------------------------
eigenvalue-minimisations : 2244
total energy-change (2. order) : 0.2828645E-05 (-0.1117233E-05)
number of electron 337.9999979 magnetization
augmentation part 48.3699187 magnetization
free energy = -0.319695431357E+03 energy without entropy= -0.319710677075E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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46 -82.0403 47 -81.5508 48 -81.4708 49 -81.8779 50 -81.6107
51 -80.9611 52 -80.9465 53 -81.3690 54 -81.6479 55 -77.2254
56 -77.4717 57 -38.3471 58 -38.0029
E-fermi : -2.3129 XC(G=0): -7.9588 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.570 18.046 0.001 0.006 0.012 -0.003 -0.020 -0.038
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total augmentation occupancy for first ion, spin component: 1
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0.083 -0.058 0.004 -0.006 0.117 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1275.90062 -2820.40533 -5221.90017 109.89551 387.94284 -173.61326
Hartree 7094.46837 5735.63659 3566.23116 128.72190 218.90432 -179.10649
E(xc) -1775.50289 -1775.42951 -1775.91332 -0.16512 0.83110 -0.02266
Local -11017.81770 -8116.54101 -3561.55641 -242.34322 -553.15319 371.23128
n-local -1554.36390 -1550.85084 -1551.21226 -1.66674 3.59311 1.47082
augment 646.21557 647.54390 649.28725 0.51359 -7.48276 -2.44569
Kinetic 7262.62385 7243.53104 7255.14506 9.41626 -53.54891 -16.68802
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.3958127 -30.6336469 -34.0371817 4.3721968 -2.9134854 0.8259725
in kB -31.2246544 -66.4446711 -73.8269703 9.4833363 -6.3193774 1.7915422
external PRESSURE = -57.1654319 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.319E+02 -.263E+02 0.183E+02 -.391E-12 -.767E-12 -.163E-12 -.319E+02 0.263E+02 -.184E+02 -.101E-01 0.170E-01 0.584E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37053 5.09087 7.53571 0.284151 0.053963 0.000577
2.19806 6.02345 8.05914 0.111798 -0.093140 -0.197482
2.67563 6.07194 1.47354 -0.252558 0.231695 0.113541
2.43194 4.17500 5.20550 -0.032354 0.245075 -0.057086
3.52260 3.99728 6.28732 -0.090377 -0.234982 -0.034653
4.32279 1.63216 6.24263 -0.285084 0.215803 0.107603
0.76523 2.68276 6.74053 -0.259771 0.043986 -0.285772
1.20657 3.18543 5.26476 0.422615 -0.414474 0.058941
7.87568 3.61203 8.54417 -0.001259 -0.018927 -0.060992
8.35178 2.54159 7.40679 0.418677 0.288789 0.321342
7.34310 6.20683 7.43820 0.011605 0.005399 -0.145213
7.03527 4.94290 8.33131 -0.378932 -0.066572 0.032563
6.66117 6.49103 4.72855 -0.159146 0.124522 -0.042936
7.45791 5.82824 5.91001 0.018959 0.194190 -0.313300
8.44191 8.24854 3.93281 0.405027 -0.362810 -0.435400
6.98401 7.95225 4.32928 0.076931 -0.187796 -0.233966
7.75458 1.01496 2.04242 -0.091194 -0.110587 -0.239764
8.61861 0.56402 3.22390 0.101067 -0.015966 -0.230992
3.71582 4.36825 8.64324 -0.191070 -0.047306 0.203842
4.29964 6.04098 7.23990 -0.004939 0.024795 0.053304
2.05396 7.10292 7.24190 -0.066106 -0.019081 -0.177370
1.94543 4.93507 1.61598 -0.009507 0.062886 -0.243130
2.17794 6.99449 2.33177 0.177644 -0.000494 -0.082691
3.94136 5.82350 1.86916 0.211495 -0.130059 -0.072883
2.96069 3.98279 3.96600 0.168268 -0.009346 0.028133
2.05563 5.48482 5.25486 -0.153319 -0.018985 -0.062236
4.69427 4.27625 5.66675 -0.082598 0.195201 0.091859
4.91292 1.94270 5.07147 -0.027510 -0.210106 0.079759
3.53529 0.55076 6.04322 0.171810 0.219453 0.054321
5.24517 1.29307 7.16057 0.003133 -0.212625 0.065585
1.28241 1.45047 6.84779 0.133866 -0.238535 0.147604
1.41213 3.53302 7.59855 0.073042 -0.009393 0.298480
1.72126 2.08161 4.63415 -0.287799 0.197413 0.099018
0.22817 3.72941 4.51855 -0.089897 -0.007505 -0.065841
6.96356 2.85976 0.20313 -0.086075 0.228501 0.047775
8.89636 3.88705 0.36363 0.018020 -0.080182 -0.012237
8.48293 1.41961 8.17946 -0.054869 -0.117792 -0.072954
7.40329 2.30258 6.50250 -0.125653 -0.113654 -0.206324
6.39207 7.14777 7.65468 0.018576 -0.137441 -0.026116
-0.52954 6.75457 7.85794 0.281855 0.033265 0.129963
6.84882 5.44656 0.54765 0.172106 0.022246 0.100133
5.86250 4.43589 7.89931 0.207512 -0.075592 -0.046235
6.92983 5.68665 3.64912 -0.212933 0.051810 0.189613
5.32290 6.49423 4.92969 0.010209 0.036122 0.136590
7.15977 4.50768 5.80546 0.082691 -0.096654 -0.039821
-0.27070 5.96767 5.58339 0.014016 -0.037004 0.133143
0.22275 8.29353 5.03492 -0.249608 0.060558 -0.231425
-0.18497 7.23436 3.10760 -0.038445 0.436750 0.164085
6.60901 8.79832 5.31919 -0.088888 -0.035873 0.231018
6.19652 8.16444 3.22706 0.012273 -0.054720 0.256307
7.61586 -0.01586 1.14780 -0.012359 0.076511 0.022124
6.51699 1.45538 2.42131 0.133782 0.028986 0.001746
0.87012 0.60448 2.74131 -0.208166 -0.058893 0.171491
8.43766 1.49672 4.20077 -0.249165 0.058628 -0.043571
2.63966 6.62001 0.22111 0.218608 0.150532 0.248408
3.57348 2.67870 6.79715 0.083260 0.134019 -0.136437
1.25011 5.52141 8.16728 -0.256384 -0.131723 0.250593
8.29505 1.84849 1.57795 0.002974 -0.072879 -0.042635
-----------------------------------------------------------------------------------
total drift: 0.002197 0.005378 0.004010
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.6954313571 eV
energy without entropy= -319.7106770753 energy(sigma->0) = -319.70051326
d Force = 0.2492140E-01[ 0.401E-03, 0.494E-01] d Energy = 0.2495954E-01-0.381E-04
d Force = 0.2382738E+02[ 0.240E+02, 0.237E+02] d Ewald = 0.2382875E+02-0.137E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8415042E-01 (-0.7593606E+01)
number of electron 337.9999970 magnetization
augmentation part 48.3759114 magnetization
free energy = -0.319611283764E+03 energy without entropy= -0.319628009173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1422754E+00 (-0.1674139E+00)
number of electron 337.9999970 magnetization
augmentation part 48.3851260 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8947
0.8947
free energy = -0.319753559191E+03 energy without entropy= -0.319771638650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 3) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.2634100E-03 (-0.2377897E-02)
number of electron 337.9999970 magnetization
augmentation part 48.3761266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5429
1.0232 2.0626
free energy = -0.319753295781E+03 energy without entropy= -0.319772659182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 4) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.2440099E-02 (-0.2267288E-02)
number of electron 337.9999970 magnetization
augmentation part 48.3724126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2825
2.3133 0.9236 0.6105
free energy = -0.319755735880E+03 energy without entropy= -0.319779068649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 5) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.6427917E-03 (-0.4667445E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3732571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1878
2.3812 0.9119 0.7291 0.7291
free energy = -0.319755093088E+03 energy without entropy= -0.319780574740E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 6) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.3194195E-04 (-0.3897123E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3731375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9462
2.3778 0.9001 0.7128 0.7128 0.0274
free energy = -0.319755061147E+03 energy without entropy= -0.319780617705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 7) ---------------------------------------
eigenvalue-minimisations : 2532
total energy-change (2. order) :-0.2405759E-04 (-0.1509009E-05)
number of electron 337.9999970 magnetization
augmentation part 48.3732791 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.4090 0.9210 1.0002 1.0002 0.5715 0.5715
free energy = -0.319755085204E+03 energy without entropy= -0.319780613001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.3463260E-02 (-0.9920644E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3743328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1020
2.4207 1.2172 1.2172 0.6426 0.6426 0.9048 0.6689
free energy = -0.319758548464E+03 energy without entropy= -0.319783972312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 9) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.5358991E-03 (-0.1410699E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3742135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0007
2.4271 1.3020 1.3020 0.6359 0.6359 0.9251 0.5932 0.1841
free energy = -0.319759084363E+03 energy without entropy= -0.319784739332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 10) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.7597099E-03 (-0.1932756E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3744028 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9289
2.4282 1.2912 1.2912 0.9246 0.6314 0.6314 0.5910 0.3069 0.2639
free energy = -0.319759844073E+03 energy without entropy= -0.319785720214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 11) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.3378991E-02 (-0.1325664E-02)
number of electron 337.9999970 magnetization
augmentation part 48.3723568 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1787
2.4490 2.4535 1.4277 1.4277 0.5992 0.5992 0.9164 0.6924 0.6111 0.6111
free energy = -0.319756465083E+03 energy without entropy= -0.319776586340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 12) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.2984821E-03 (-0.9153521E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3714040 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4992
5.8642 2.4324 1.5868 1.5868 0.5951 0.5951 0.8186 0.8213 0.8213 0.6849
0.6849
free energy = -0.319756763565E+03 energy without entropy= -0.319773781128E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 13) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.3448512E-03 (-0.1738510E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3729999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7476
9.1451 2.4423 1.7423 1.7423 0.5950 0.5950 0.9638 0.9638 0.8793 0.6280
0.6280 0.6464
free energy = -0.319757108416E+03 energy without entropy= -0.319771263028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 14) ---------------------------------------
eigenvalue-minimisations : 4188
total energy-change (2. order) :-0.2388057E-02 (-0.1875378E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3726207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4082
3.1437 3.1437 2.4894 1.7036 1.7036 0.5954 0.5954 1.0206 1.0206 0.8914
0.6513 0.6513 0.6961
free energy = -0.319759496472E+03 energy without entropy= -0.319771931985E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 15) ---------------------------------------
eigenvalue-minimisations : 4035
total energy-change (2. order) : 0.3515687E-02 (-0.7941732E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3730550 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
3.3299 3.3299 2.4944 1.6073 1.6073 0.5954 0.5954 1.1166 1.1166 0.8092
0.8092 0.6493 0.6493 0.5849
free energy = -0.319755980785E+03 energy without entropy= -0.319773374579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 16) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) : 0.2299425E-03 (-0.3678772E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3737346 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3947
3.7221 3.7221 2.5239 1.4692 1.4692 0.5955 0.5955 1.2196 1.2196 0.9112
0.9112 0.6490 0.6490 0.6319 0.6319
free energy = -0.319755750843E+03 energy without entropy= -0.319776527476E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 17) ---------------------------------------
eigenvalue-minimisations : 3981
total energy-change (2. order) : 0.7945830E-03 (-0.1158572E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3738377 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3864
4.1733 4.1733 2.5156 1.3093 1.3093 0.5955 0.5955 1.2584 1.2052 0.8651
0.8651 0.6933 0.6933 0.6880 0.6880 0.5541
free energy = -0.319754956260E+03 energy without entropy= -0.319779432538E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 18) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1026689E-02 (-0.7716571E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3739031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
4.0153 4.0153 2.5132 1.3471 1.3471 0.5955 0.5955 1.2756 1.1993 0.8612
0.8612 0.7445 0.7445 0.6815 0.6815 0.5678 0.1920
free energy = -0.319753929570E+03 energy without entropy= -0.319781105021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 19) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.5390670E-03 (-0.3822663E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3738881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.5523 2.5523 1.8990 2.5211 1.5297 1.5297 1.4227 0.5955 0.5955 1.0742
0.7332 0.7332 0.8934 0.8934 0.6587 0.6587 0.6934 0.5384
free energy = -0.319754468637E+03 energy without entropy= -0.319780411976E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 20) ---------------------------------------
eigenvalue-minimisations : 4458
total energy-change (2. order) :-0.1064501E-02 (-0.1228436E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3738638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
4.8355 2.5041 1.7202 1.7202 1.6470 1.6470 1.3937 0.5955 0.5955 0.7859
0.7859 1.0512 0.8633 0.8633 0.6609 0.6609 0.6560 0.5410 0.5410
free energy = -0.319755533138E+03 energy without entropy= -0.319776272573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 21) ---------------------------------------
eigenvalue-minimisations : 4449
total energy-change (2. order) :-0.7205756E-03 (-0.2127799E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3738892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3215
6.0638 2.4923 1.5903 1.5903 1.7668 1.7668 1.6877 0.5955 0.5955 0.6629
0.6629 0.9953 0.9420 0.9420 0.7717 0.7717 0.6423 0.6423 0.6938 0.5550
free energy = -0.319756253713E+03 energy without entropy= -0.319771680894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 22) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.4474892E-03 (-0.1515082E-03)
number of electron 337.9999970 magnetization
augmentation part 48.3738323 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
7.4456 2.5304 1.4544 1.4544 1.9049 1.9049 1.5634 0.5955 0.5955 0.6389
0.6389 1.0628 1.0628 1.0248 0.7096 0.7096 0.7306 0.7306 0.6557 0.6557
0.5542
free energy = -0.319756701203E+03 energy without entropy= -0.319770813436E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 23) ---------------------------------------
eigenvalue-minimisations : 4890
total energy-change (2. order) :-0.5911743E-03 (-0.3777384E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3739106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
8.4104 2.5472 2.0394 2.0394 1.3759 1.3759 1.4225 0.5955 0.5955 0.6946
0.6946 1.1288 1.1288 1.0363 0.7138 0.7138 0.6337 0.6337 0.7183 0.6455
0.6455 0.5602
free energy = -0.319757292377E+03 energy without entropy= -0.319770273590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 24) ---------------------------------------
eigenvalue-minimisations : 3909
total energy-change (2. order) :-0.6650597E-03 (-0.6469994E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3740707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3197
8.3882 2.5462 1.3780 1.3780 2.0365 2.0365 1.4285 0.5955 0.5955 0.6938
0.6938 1.1258 1.1258 1.0356 0.7144 0.7144 0.6319 0.6319 0.7200 0.6519
0.6519 0.5589 0.0194
free energy = -0.319757957437E+03 energy without entropy= -0.319770455087E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 25) ---------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) : 0.5010064E-04 (-0.3281585E-04)
number of electron 337.9999970 magnetization
augmentation part 48.3739863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2691
8.3871 2.5460 2.0358 2.0358 1.3782 1.3782 1.4181 0.5955 0.5955 1.1314
1.1314 0.6949 0.6949 1.0371 0.7141 0.7141 0.6292 0.6292 0.7222 0.6524
0.6524 0.5605 0.0734 0.0505
free energy = -0.319757907336E+03 energy without entropy= -0.319770448675E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 26) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) :-0.2564966E-04 (-0.2739765E-06)
number of electron 337.9999970 magnetization
augmentation part 48.3739908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2474
8.4260 2.5461 2.0401 2.0401 1.3765 1.3765 1.4609 0.5955 0.5955 1.1141
1.1141 0.6971 0.6971 1.0263 0.7046 0.7046 0.6355 0.6355 0.7209 0.6580
0.6580 0.5591 0.2942 0.2942 0.2142
free energy = -0.319757932986E+03 energy without entropy= -0.319770460971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 76( 27) ---------------------------------------
eigenvalue-minimisations : 1983
total energy-change (2. order) :-0.1345295E-05 (-0.9722844E-07)
number of electron 337.9999970 magnetization
augmentation part 48.3739908 magnetization
free energy = -0.319757934331E+03 energy without entropy= -0.319770461564E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3168 2 -57.5502 3 -60.4132 4 -58.6269 5 -58.4400
6 -60.7617 7 -59.1739 8 -58.9920 9 -59.1962 10 -59.2195
11 -59.1513 12 -59.0517 13 -58.8788 14 -59.0775 15 -58.7038
16 -58.8109 17 -57.7935 18 -58.4677 19 -81.3156 20 -81.2524
21 -80.8655 22 -81.4506 23 -81.0811 24 -81.1548 25 -81.4744
26 -81.6605 27 -81.5295 28 -81.6428 29 -81.4742 30 -81.4494
31 -81.9219 32 -82.3562 33 -81.6677 34 -81.9018 35 -81.8729
36 -82.1306 37 -81.8394 38 -82.0058 39 -81.8871 40 -82.0389
41 -81.7564 42 -81.8337 43 -81.5915 44 -81.6898 45 -82.0800
46 -82.0525 47 -81.6002 48 -81.5729 49 -81.8735 50 -81.6515
51 -81.0672 52 -81.0214 53 -81.4553 54 -81.6952 55 -77.1403
56 -77.4813 57 -38.2457 58 -38.0711
E-fermi : -2.2499 XC(G=0): -7.9593 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3923 2.00000
2 -28.2382 2.00000
3 -28.1687 2.00000
4 -28.0073 2.00000
5 -27.8963 2.00000
6 -27.7843 2.00000
7 -27.7013 2.00000
8 -27.5983 2.00000
9 -27.4784 2.00000
10 -27.3888 2.00000
11 -27.2789 2.00000
12 -27.1735 2.00000
13 -27.0097 2.00000
14 -26.9370 2.00000
15 -26.8735 2.00000
16 -26.5049 2.00000
17 -26.4830 2.00000
18 -26.4135 2.00000
19 -26.2432 2.00000
20 -26.1114 2.00000
21 -26.0073 2.00000
22 -25.9678 2.00000
23 -25.9375 2.00000
24 -25.9016 2.00000
25 -25.8686 2.00000
26 -25.8175 2.00000
27 -25.8027 2.00000
28 -25.7368 2.00000
29 -25.6891 2.00000
30 -25.6421 2.00000
31 -25.5508 2.00000
32 -25.5347 2.00000
33 -25.5025 2.00000
34 -25.4316 2.00000
35 -25.2560 2.00000
36 -25.0497 2.00000
37 -22.5589 2.00000
38 -22.2415 2.00000
39 -15.8595 2.00000
40 -15.6511 2.00000
41 -15.5249 2.00000
42 -15.2195 2.00000
43 -14.8663 2.00000
44 -14.5183 2.00000
45 -14.2327 2.00000
46 -13.8842 2.00000
47 -13.4793 2.00000
48 -13.0278 2.00000
49 -12.6887 2.00000
50 -12.5311 2.00000
51 -12.1906 2.00000
52 -11.8099 2.00000
53 -11.5273 2.00000
54 -11.2929 2.00000
55 -11.1400 2.00000
56 -11.0242 2.00000
57 -10.8028 2.00000
58 -10.6958 2.00000
59 -10.5220 2.00000
60 -10.4670 2.00000
61 -10.2808 2.00000
62 -10.1779 2.00000
63 -10.1603 2.00000
64 -10.1062 2.00000
65 -10.0551 2.00000
66 -9.9723 2.00000
67 -9.9050 2.00000
68 -9.7704 2.00000
69 -9.7493 2.00000
70 -9.7128 2.00000
71 -9.6508 2.00000
72 -9.6174 2.00000
73 -9.5593 2.00000
74 -9.4916 2.00000
75 -9.3868 2.00000
76 -9.3319 2.00000
77 -9.2982 2.00000
78 -9.2372 2.00000
79 -9.1909 2.00000
80 -9.0640 2.00000
81 -9.0512 2.00000
82 -9.0146 2.00000
83 -8.9671 2.00000
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150 -4.5448 2.00000
151 -4.4874 2.00000
152 -4.4317 2.00000
153 -4.3351 2.00000
154 -4.3089 2.00000
155 -4.3002 2.00000
156 -4.2240 2.00000
157 -4.1384 2.00000
158 -4.0568 2.00000
159 -4.0394 2.00000
160 -3.9632 2.00000
161 -3.8752 2.00000
162 -3.8029 2.00000
163 -3.5182 2.00000
164 -3.4222 2.00000
165 -3.2607 2.00000
166 -3.1060 2.00000
167 -2.8038 2.00064
168 -2.7772 2.00123
169 -2.4149 1.99251
170 3.5105 0.00000
171 3.6611 0.00000
172 4.0429 0.00000
173 4.1484 0.00000
174 4.4289 0.00000
175 4.6485 0.00000
176 4.7947 0.00000
177 4.8509 0.00000
178 5.0519 0.00000
179 5.2844 0.00000
180 5.3712 0.00000
181 5.5947 0.00000
182 5.9224 0.00000
183 5.9968 0.00000
184 6.0376 0.00000
185 6.3338 0.00000
186 6.4606 0.00000
187 6.4908 0.00000
188 6.6442 0.00000
189 6.8325 0.00000
190 6.8789 0.00000
191 6.9269 0.00000
192 7.1030 0.00000
193 7.1655 0.00000
194 7.3737 0.00000
195 7.4049 0.00000
196 7.5431 0.00000
197 7.6035 0.00000
198 7.8374 0.00000
199 7.9085 0.00000
200 8.0532 0.00000
201 8.1192 0.00000
202 8.2666 0.00000
203 8.4112 0.00000
204 8.4580 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
10.200 13.564 0.001 0.005 0.009 -0.002 -0.015 -0.029
13.564 18.038 0.001 0.006 0.012 -0.003 -0.020 -0.038
0.001 0.001 -4.366 0.009 -0.006 8.558 -0.017 0.012
0.005 0.006 0.009 -4.366 -0.001 -0.017 8.558 0.002
0.009 0.012 -0.006 -0.001 -4.361 0.012 0.002 8.550
-0.002 -0.003 8.558 -0.017 0.012 -18.915 0.033 -0.024
-0.015 -0.020 -0.017 8.558 0.002 0.033 -18.916 -0.006
-0.029 -0.038 0.012 0.002 8.550 -0.024 -0.006 -18.898
total augmentation occupancy for first ion, spin component: 1
6.936 -3.205 0.163 0.305 0.368 0.030 0.063 0.083
-3.205 1.717 -0.109 -0.263 -0.373 -0.019 -0.042 -0.058
0.163 -0.109 1.422 0.075 -0.095 0.133 -0.014 0.004
0.305 -0.263 0.075 1.369 -0.066 -0.014 0.124 -0.006
0.368 -0.373 -0.095 -0.066 1.421 0.004 -0.006 0.117
0.030 -0.019 0.133 -0.014 0.004 0.016 -0.004 0.002
0.063 -0.042 -0.014 0.124 -0.006 -0.004 0.014 -0.001
0.083 -0.058 0.004 -0.006 0.117 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1279.71756 -2828.70311 -5224.71189 99.56095 386.27653 -181.86025
Hartree 7092.42928 5721.27219 3567.18611 120.61109 217.60616 -181.55911
E(xc) -1775.57642 -1775.45709 -1775.99361 -0.16953 0.83436 -0.04567
Local -11012.69915 -8091.93586 -3560.71789 -223.67370 -549.99510 380.86502
n-local -1554.37544 -1551.03358 -1551.32178 -1.59663 3.54271 1.68146
augment 646.28502 647.37903 649.44768 0.45070 -7.47580 -2.41044
Kinetic 7263.32645 7242.27848 7256.68380 8.93727 -53.56439 -16.04726
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.4463033 -30.3184351 -33.5460683 4.1201329 -2.7755216 0.6237512
in kB -31.3341691 -65.7609736 -72.7617407 8.9366074 -6.0201327 1.3529222
external PRESSURE = -56.6189612 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.917E+02 -.183E+02 -.260E+02 -.102E+03 0.176E+02 0.207E+02 0.101E+02 0.802E+00 0.520E+01 -.296E-01 0.461E-01 0.334E-01
0.756E+02 -.277E+02 -.798E+02 -.798E+02 0.175E+02 0.787E+02 0.407E+01 0.100E+02 0.886E+00 0.993E-01 -.827E-02 0.481E-01
-.240E+02 -.738E+02 -.209E+02 0.238E+02 0.742E+02 0.194E+02 0.100E-01 -.964E-01 0.173E+01 0.176E-01 0.257E-01 -.145E+00
-.920E+01 0.205E+02 0.546E+02 0.877E+01 -.270E+02 -.475E+02 0.327E+00 0.664E+01 -.729E+01 0.547E-01 0.229E-01 0.636E-01
0.519E+02 -.625E+01 -.190E+02 -.593E+02 0.113E+02 0.206E+02 0.727E+01 -.516E+01 -.173E+01 -.583E-02 0.388E-01 0.693E-01
0.254E+02 0.101E+03 -.250E+02 -.260E+02 -.999E+02 0.251E+02 0.643E+00 -.113E+01 -.277E-01 -.534E-01 0.555E-01 0.369E-01
0.477E+02 0.350E+02 -.300E+00 -.560E+02 -.324E+02 -.674E+01 0.815E+01 -.259E+01 0.692E+01 0.582E-01 0.445E-01 0.192E-01
-.100E+02 0.520E+01 0.189E+02 0.137E+02 -.162E+01 -.108E+02 -.353E+01 -.374E+01 -.810E+01 0.669E-01 0.531E-01 0.451E-01
-.276E+02 -.482E+01 -.339E+02 0.268E+02 0.789E+01 0.240E+02 0.736E+00 -.299E+01 0.100E+02 0.994E-02 0.475E-01 -.358E-01
-.420E+02 0.106E+01 -.546E+02 0.473E+02 0.714E+01 0.554E+02 -.530E+01 -.806E+01 -.833E+00 0.218E-01 0.381E-01 -.874E-02
-.307E+01 -.440E+02 -.615E+02 0.180E+01 0.355E+02 0.579E+02 0.138E+01 0.862E+01 0.357E+01 -.879E-02 -.194E-01 0.920E-02
-.800E+02 -.401E+02 -.906E+02 0.885E+02 0.406E+02 0.856E+02 -.875E+01 -.539E+00 0.492E+01 -.282E-01 0.111E-01 -.190E-01
0.201E+02 -.461E+02 0.438E+02 -.139E+02 0.511E+02 -.393E+02 -.635E+01 -.490E+01 -.463E+01 -.416E-01 -.489E-01 0.390E-01
0.503E+02 -.100E+03 -.872E+01 -.570E+02 0.108E+03 0.112E+02 0.669E+01 -.777E+01 -.272E+01 -.106E-01 -.223E-01 0.366E-01
-.540E+01 -.344E+02 0.742E+02 -.136E+01 0.403E+02 -.761E+02 0.690E+01 -.598E+01 0.157E+01 0.845E-03 -.102E+00 0.677E-01
0.265E+02 -.183E+01 0.477E+02 -.193E+02 -.469E+01 -.475E+02 -.701E+01 0.643E+01 -.430E+00 -.683E-01 -.594E-01 0.518E-01
-.389E+02 -.841E+02 0.807E+02 0.475E+02 0.897E+02 -.796E+02 -.864E+01 -.571E+01 -.122E+01 -.202E-01 0.334E-01 -.599E-01
-.714E+01 0.435E+01 0.133E+03 -.454E+00 -.105E+02 -.138E+03 0.752E+01 0.609E+01 0.424E+01 0.704E-01 -.119E-01 0.512E-01
-.389E+02 0.284E+03 -.466E+03 0.537E+02 -.314E+03 0.509E+03 -.148E+02 0.295E+02 -.430E+02 -.933E-01 0.160E+00 -.147E+00
-.568E+02 -.414E+03 -.469E+02 0.935E+02 0.453E+03 0.355E+02 -.364E+02 -.391E+02 0.113E+02 -.195E+00 -.117E+00 0.842E-01
0.705E+00 -.427E+03 0.340E+02 -.704E+01 0.471E+03 -.666E+02 0.615E+01 -.440E+02 0.322E+02 0.112E+00 -.173E+00 0.155E+00
0.138E+03 0.291E+03 -.927E+02 -.167E+03 -.338E+03 0.101E+03 0.294E+02 0.461E+02 -.838E+01 0.102E+00 0.102E+00 -.117E+00
-.327E+02 -.364E+03 -.122E+03 0.128E+02 0.402E+03 0.157E+03 0.200E+02 -.387E+02 -.348E+02 0.935E-01 -.103E+00 -.143E+00
-.334E+03 -.224E+02 -.128E+03 0.387E+03 0.119E+02 0.144E+03 -.528E+02 0.103E+02 -.164E+02 -.108E+00 0.123E-01 -.125E+00
-.191E+03 0.954E+02 0.526E+03 0.213E+03 -.102E+03 -.577E+03 -.224E+02 0.663E+01 0.507E+02 0.116E-01 0.495E-01 0.802E-01
-.116E+02 -.375E+03 0.175E+03 -.356E+01 0.428E+03 -.175E+03 0.149E+02 -.531E+02 0.642E+00 0.906E-01 -.500E-01 0.103E+00
-.160E+03 -.787E+01 0.299E+03 0.208E+03 0.197E+02 -.325E+03 -.482E+02 -.116E+02 0.261E+02 -.146E+00 0.200E-01 0.123E+00
-.786E+02 0.832E+02 0.484E+03 0.104E+03 -.710E+02 -.534E+03 -.257E+02 -.125E+02 0.502E+02 -.104E+00 0.649E-01 0.982E-01
0.144E+03 0.402E+03 0.405E+02 -.177E+03 -.449E+03 -.489E+02 0.330E+02 0.468E+02 0.833E+01 -.901E-02 0.256E-01 0.582E-01
-.599E+02 0.262E+03 -.413E+03 0.987E+02 -.276E+03 0.452E+03 -.387E+02 0.140E+02 -.391E+02 -.104E+00 0.505E-01 -.861E-02
-.164E+03 0.455E+03 -.209E+03 0.187E+03 -.509E+03 0.214E+03 -.229E+02 0.538E+02 -.478E+01 0.949E-01 0.413E-01 0.308E-01
-.107E+03 -.462E+01 -.348E+03 0.131E+03 0.330E+02 0.383E+03 -.238E+02 -.286E+02 -.344E+02 0.131E+00 0.113E+00 -.501E-02
-.213E+03 0.318E+03 0.361E+03 0.233E+03 -.363E+03 -.388E+03 -.200E+02 0.448E+02 0.265E+02 0.117E+00 0.896E-01 0.866E-01
0.166E+03 -.727E+02 0.398E+03 -.207E+03 0.951E+02 -.430E+03 0.413E+02 -.226E+02 0.319E+02 0.887E-01 0.777E-01 0.671E-01
0.301E+03 0.232E+03 -.363E+03 -.337E+03 -.262E+03 0.391E+03 0.368E+02 0.294E+02 -.275E+02 -.645E-01 0.113E+00 -.113E+00
-.236E+03 -.129E+02 -.400E+03 0.276E+03 0.240E+02 0.436E+03 -.404E+02 -.113E+02 -.359E+02 0.888E-01 0.103E+00 -.742E-01
-.820E+02 0.412E+03 -.280E+03 0.856E+02 -.459E+03 0.309E+03 -.372E+01 0.465E+02 -.293E+02 0.559E-01 0.346E-01 -.900E-01
0.177E+03 0.185E+03 0.142E+03 -.218E+03 -.196E+03 -.182E+03 0.415E+02 0.115E+02 0.393E+02 -.338E-01 0.574E-01 0.446E-01
0.226E+03 -.424E+03 -.243E+03 -.265E+03 0.465E+03 0.253E+03 0.395E+02 -.405E+02 -.101E+02 -.840E-01 -.703E-01 -.406E-02
-.246E+03 -.301E+03 -.279E+03 0.292E+03 0.327E+03 0.296E+03 -.460E+02 -.254E+02 -.168E+02 0.924E-01 -.670E-01 0.255E-02
0.772E+02 -.182E+03 -.476E+03 -.861E+02 0.203E+03 0.527E+03 0.920E+01 -.207E+02 -.509E+02 -.505E-01 -.586E-02 -.567E-01
0.193E+03 0.137E+03 -.168E+03 -.243E+03 -.158E+03 0.152E+03 0.496E+02 0.213E+02 0.156E+02 -.144E+00 0.470E-01 -.311E-01
0.556E+02 0.250E+03 0.467E+03 -.469E+02 -.282E+03 -.510E+03 -.892E+01 0.320E+02 0.437E+02 -.507E-01 -.480E-01 0.135E-01
0.398E+03 -.142E+03 0.149E+03 -.454E+03 0.142E+03 -.142E+03 0.566E+02 0.453E+00 -.781E+01 -.105E+00 -.660E-01 0.708E-01
0.711E+02 0.238E+03 0.185E+03 -.839E+02 -.292E+03 -.193E+03 0.129E+02 0.536E+02 0.711E+01 -.417E-01 0.169E-01 0.525E-01
-.272E+03 -.914E+02 0.933E+02 0.326E+03 0.973E+02 -.108E+03 -.544E+02 -.583E+01 0.143E+02 0.643E-01 -.577E-01 0.783E-01
-.326E+03 -.460E+02 -.195E+03 0.360E+03 0.475E+02 0.238E+03 -.342E+02 -.129E+01 -.429E+02 0.126E+00 -.874E-01 0.174E+00
-.163E+03 0.191E+03 0.347E+03 0.181E+03 -.232E+03 -.380E+03 -.181E+02 0.412E+02 0.335E+02 0.944E-01 -.194E+00 -.483E-01
0.180E+03 -.178E+03 -.183E+03 -.196E+03 0.213E+03 0.223E+03 0.159E+02 -.357E+02 -.405E+02 -.101E+00 -.171E-01 0.117E+00
0.414E+03 -.731E+02 0.386E+03 -.448E+03 0.823E+02 -.429E+03 0.335E+02 -.909E+01 0.434E+02 -.159E+00 -.111E+00 0.133E-01
0.772E+02 0.187E+03 0.247E+03 -.837E+02 -.226E+03 -.283E+03 0.651E+01 0.395E+02 0.359E+02 -.318E-01 -.168E+00 -.199E+00
0.436E+03 -.168E+03 0.645E+02 -.485E+03 0.186E+03 -.507E+02 0.495E+02 -.177E+02 -.138E+02 -.242E+00 0.936E-01 0.220E-01
-.476E+03 -.387E+02 0.322E+03 0.526E+03 0.402E+02 -.340E+03 -.509E+02 -.150E+01 0.185E+02 0.295E+00 -.719E-02 -.588E-01
0.817E+02 -.174E+03 0.252E+02 -.896E+02 0.212E+03 0.123E+02 0.758E+01 -.376E+02 -.378E+02 0.351E-01 0.168E+00 0.213E+00
-.471E+02 -.369E+03 -.720E+02 0.594E+02 0.410E+03 0.643E+02 -.121E+02 -.403E+02 0.795E+01 0.121E-01 -.955E-01 -.917E-01
0.449E+02 0.189E+03 -.260E+03 -.660E+02 -.197E+03 0.296E+03 0.210E+02 0.789E+01 -.363E+02 0.616E-02 0.117E+00 0.272E-01
0.431E+02 0.349E+01 -.310E+02 -.489E+02 -.651E+01 0.320E+02 0.558E+01 0.297E+01 -.662E+00 0.385E-01 0.131E-01 0.158E-03
-.397E+02 -.414E+02 0.153E+02 0.427E+02 0.460E+02 -.179E+02 -.298E+01 -.468E+01 0.262E+01 0.203E-01 0.361E-01 -.252E-01
-----------------------------------------------------------------------------------------------
0.325E+02 -.264E+02 0.186E+02 0.327E-12 0.547E-12 -.636E-12 -.325E+02 0.261E+02 -.193E+02 0.370E-01 0.314E+00 0.680E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36957 5.08818 7.54661 0.202076 0.070191 -0.053428
2.19824 6.02119 8.06807 0.003687 -0.178596 -0.166092
2.68556 6.08362 1.47667 -0.181039 0.320461 0.133010
2.43709 4.17316 5.21114 -0.045762 0.239933 -0.092529
3.52517 3.99697 6.29270 -0.081719 -0.046871 0.011280
4.32621 1.63798 6.24561 -0.016329 0.271974 0.155892
0.76732 2.67945 6.74073 -0.080195 0.066798 -0.102238
1.21574 3.17520 5.26950 0.182479 -0.108309 0.016815
7.87779 3.61137 8.54239 0.023601 0.126396 0.034703
8.36051 2.54524 7.41030 0.061257 0.179558 0.009402
7.34250 6.20319 7.43186 0.103909 0.076582 -0.068177
7.03415 4.94238 8.33183 -0.301573 -0.035644 -0.031853
6.65261 6.49323 4.73453 -0.160596 0.110894 -0.094583
7.45701 5.82881 5.90499 -0.035489 0.077302 -0.197039
8.44070 8.24023 3.91884 0.139996 -0.157360 -0.334325
6.98006 7.95120 4.33126 0.144112 -0.146821 -0.167863
7.74129 1.00215 2.02289 -0.020607 -0.050485 -0.159087
8.61015 0.55590 3.20464 0.001409 -0.040790 -0.196500
3.71231 4.36221 8.65169 -0.176123 -0.074172 0.239824
4.29377 6.04381 7.26023 0.132411 0.019964 -0.010603
2.04606 7.09677 7.24607 -0.066756 -0.037924 -0.168237
1.94542 4.95720 1.63407 -0.038902 0.015033 -0.241919
2.20158 7.02124 2.32892 0.159770 -0.019443 -0.035704
3.95246 5.82676 1.86833 0.180340 -0.142107 -0.037886
2.97617 3.98267 3.97439 0.080195 -0.036713 0.040050
2.05244 5.48143 5.25796 -0.133180 -0.086410 -0.065242
4.69449 4.28600 5.67216 -0.041918 0.176333 0.104039
4.91933 1.95111 5.07527 -0.043847 -0.216161 0.060416
3.55106 0.55430 6.04849 0.023231 0.106674 0.019614
5.25338 1.30454 7.16486 -0.011080 -0.219581 0.053891
1.28327 1.44435 6.85240 0.120274 -0.162697 0.155654
1.41443 3.53497 7.60136 0.032994 -0.123893 0.203076
1.72149 2.07620 4.64147 -0.220326 0.041371 -0.039926
0.22993 3.72620 4.52685 0.039137 -0.099471 -0.009811
6.96487 2.86230 0.20119 -0.090654 0.173062 0.058153
8.89675 3.88900 0.36608 0.002730 -0.097361 -0.035277
8.48170 1.42374 8.18162 -0.030672 -0.157486 -0.081991
7.40888 2.30721 6.49334 0.127730 -0.082934 0.051620
6.39226 7.14345 7.64858 0.007506 -0.105673 -0.015901
-0.52585 6.75529 7.84769 0.152128 -0.037197 0.119315
6.84858 5.45290 0.54562 0.199924 -0.012529 0.087154
5.86275 4.43085 7.90560 0.152377 -0.050600 -0.088771
6.91144 5.68734 3.65383 -0.224904 0.048818 0.149345
5.31615 6.50479 4.94614 0.021852 0.027888 0.130965
7.16233 4.50508 5.80341 0.071051 -0.016031 -0.062465
-0.27501 5.97087 5.57614 0.067043 -0.014205 0.083846
0.22554 8.29176 5.01365 -0.168153 0.058102 -0.155801
-0.19495 7.23106 3.09584 0.033552 0.246445 0.033985
6.61704 8.79596 5.32906 -0.035091 -0.044253 0.173787
6.18391 8.17115 3.23943 -0.003414 -0.060024 0.205352
7.60082 -0.02620 1.13141 -0.021568 0.001921 -0.030067
6.50622 1.44175 2.40557 0.102969 0.054950 -0.004157
0.85796 0.59422 2.72393 -0.091727 -0.008858 0.122155
8.42778 1.49428 4.17498 -0.215086 0.070200 -0.023480
2.65257 6.62359 0.22330 0.157498 0.155858 0.173694
3.58044 2.68203 6.79909 -0.011633 0.072770 -0.077535
1.25096 5.51257 8.18634 -0.167574 -0.037816 0.254898
8.28102 1.83723 1.55891 -0.011321 -0.101065 -0.033450
-----------------------------------------------------------------------------------
total drift: 0.001190 0.019584 0.009153
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.7579343310 eV
energy without entropy= -319.7704615640 energy(sigma->0) = -319.76211008
d Force = 0.6123759E-01[ 0.468E-01, 0.757E-01] d Energy = 0.6250297E-01-0.127E-02
d Force = 0.1492600E+02[ 0.150E+02, 0.149E+02] d Ewald = 0.1492653E+02-0.530E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.062503 1 .order -0.061238 -0.075720 -0.046755
(g-gl).g = 0.226E+00 g.g = 0.235E+00 gl.gl = 0.170E+00
g(Force) = 0.235E+00 g(Stress)= 0.000E+00 ortho = 0.718E-03
gamma = 1.32882
trial = 0.32029
opt step = 0.65659 (harmonic = 0.83729) maximal distance =0.05484642
next E = -319.783945 (d E = -0.08851)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1275868E+00 (-0.8373727E+01)
number of electron 337.9999986 magnetization
augmentation part 48.3796676 magnetization
free energy = -0.319630346202E+03 energy without entropy= -0.319642965466E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1567096E+00 (-0.1854583E+00)
number of electron 337.9999986 magnetization
augmentation part 48.3903092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8932
0.8932
free energy = -0.319787055763E+03 energy without entropy= -0.319800905488E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 3) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.5928163E-03 (-0.2813034E-02)
number of electron 337.9999986 magnetization
augmentation part 48.3797664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5123
1.0266 1.9980
free energy = -0.319786462946E+03 energy without entropy= -0.319801437873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 4) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.2405857E-02 (-0.2467979E-02)
number of electron 337.9999986 magnetization
augmentation part 48.3759939 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2869
2.3059 0.9073 0.6475
free energy = -0.319788868803E+03 energy without entropy= -0.319806910411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 5) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.4708559E-03 (-0.5145818E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3766163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2518
2.4156 0.8946 0.8485 0.8485
free energy = -0.319788397947E+03 energy without entropy= -0.319808460405E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.6574272E-03 (-0.1178193E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3765310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1008
2.4179 0.8272 0.8272 0.8509 0.5810
free energy = -0.319787740520E+03 energy without entropy= -0.319809555053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 7) ---------------------------------------
eigenvalue-minimisations : 4017
total energy-change (2. order) :-0.4654509E-03 (-0.2242421E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3761329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1849
2.4089 0.9449 0.9449 0.9120 0.9120 0.9866
free energy = -0.319788205971E+03 energy without entropy= -0.319807920332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 8) ---------------------------------------
eigenvalue-minimisations : 3954
total energy-change (2. order) :-0.6157355E-03 (-0.1823098E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3772382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4758
3.0868 2.4393 0.9651 0.9651 1.0150 1.0150 0.8442
free energy = -0.319788821706E+03 energy without entropy= -0.319804618945E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 9) ---------------------------------------
eigenvalue-minimisations : 4143
total energy-change (2. order) :-0.1303530E-02 (-0.2156534E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3772928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.7223 2.4395 0.9588 0.9588 0.8602 1.0315 1.0315 0.2197
free energy = -0.319790125236E+03 energy without entropy= -0.319803115242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 10) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.5403268E-03 (-0.1486501E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3771820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1842
2.4377 2.4377 0.9656 0.9656 1.0804 1.0804 0.8793 0.5656 0.2452
free energy = -0.319790665563E+03 energy without entropy= -0.319803349357E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 11) ---------------------------------------
eigenvalue-minimisations : 3279
total energy-change (2. order) : 0.3795225E-04 (-0.5768856E-05)
number of electron 337.9999986 magnetization
augmentation part 48.3772662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
1.7099 1.7099 2.4827 1.3978 1.3978 0.9243 0.9243 0.9476 0.9476 0.4439
free energy = -0.319790627611E+03 energy without entropy= -0.319803353323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 12) ---------------------------------------
eigenvalue-minimisations : 4026
total energy-change (2. order) : 0.6910655E-03 (-0.2845027E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3772671 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
1.6979 1.6979 2.5606 1.7073 1.7073 0.9354 0.9354 0.9611 0.9611 0.7228
0.4716
free energy = -0.319789936545E+03 energy without entropy= -0.319803563247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 13) ---------------------------------------
eigenvalue-minimisations : 4350
total energy-change (2. order) : 0.1244781E-02 (-0.1199844E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3774749 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2448
1.6901 1.6901 2.5584 1.6806 1.6806 0.9291 0.9291 0.9621 0.9621 0.7113
0.7113 0.4332
free energy = -0.319788691764E+03 energy without entropy= -0.319805931789E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 14) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.5635038E-03 (-0.1395523E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3775498 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2170
1.7176 1.7176 2.5597 1.8667 1.3860 0.9392 0.9392 1.0128 1.0128 0.8359
0.6889 0.6889 0.4561
free energy = -0.319788128260E+03 energy without entropy= -0.319807857186E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 15) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.2705929E-06 (-0.1837871E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3775856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1856
1.6535 1.6535 2.5615 1.8736 0.7639 1.3932 0.9358 0.9358 0.9975 0.9975
0.8910 0.7437 0.7437 0.4534
free energy = -0.319788128531E+03 energy without entropy= -0.319808108745E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 16) ---------------------------------------
eigenvalue-minimisations : 2496
total energy-change (2. order) :-0.1685822E-03 (-0.9510965E-06)
number of electron 337.9999986 magnetization
augmentation part 48.3775529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.5583 1.6404 1.5119 1.5119 1.8516 1.3069 0.9339 0.9339 1.0017 1.0017
0.8872 0.7874 0.7874 0.4563 0.3082
free energy = -0.319788297113E+03 energy without entropy= -0.319807424077E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 17) ---------------------------------------
eigenvalue-minimisations : 4548
total energy-change (2. order) :-0.9404831E-03 (-0.6680045E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3773946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5829
8.0737 2.5938 1.3770 1.3770 2.0018 0.8259 0.8259 1.0863 1.0863 0.9239
0.9239 1.0987 0.9539 0.9539 0.7739 0.4507
free energy = -0.319789237596E+03 energy without entropy= -0.319804051394E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 18) ---------------------------------------
eigenvalue-minimisations : 4467
total energy-change (2. order) :-0.3381667E-02 (-0.3050009E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3776033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5897
9.6762 2.5970 1.3763 1.3763 2.0312 0.8165 0.8165 1.0570 1.0570 0.9177
0.9177 1.1058 0.9309 0.9309 0.8290 0.4504 0.1390
free energy = -0.319792619263E+03 energy without entropy= -0.319804586881E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 19) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.3937563E-02 (-0.5996494E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3779144 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
8.8273 2.5892 1.3689 1.3689 2.1380 0.8834 0.8834 1.0504 1.0504 0.9228
0.9228 1.1500 0.9564 0.9564 0.7507 0.4514 0.5195 0.3221
free energy = -0.319796556826E+03 energy without entropy= -0.319808324441E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 20) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.2810859E-02 (-0.2276882E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3778764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
6.8354 2.5822 1.3501 1.3501 1.7593 1.7593 0.6571 0.9400 0.9400 1.0241
1.0241 0.8925 0.8925 0.9451 0.9451 0.6747 0.6747 0.4512 0.6145
free energy = -0.319793745966E+03 energy without entropy= -0.319805642794E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 21) ---------------------------------------
eigenvalue-minimisations : 4476
total energy-change (2. order) : 0.2943802E-02 (-0.1952571E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3776997 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
5.0030 2.5602 1.3280 1.3280 2.0349 0.9188 0.9445 0.9445 1.0584 1.0584
1.2455 0.9519 0.9519 1.0037 1.0037 0.9232 0.7778 0.7778 0.4510 0.5983
free energy = -0.319790802165E+03 energy without entropy= -0.319803350960E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 22) ---------------------------------------
eigenvalue-minimisations : 3999
total energy-change (2. order) : 0.9955064E-03 (-0.2004824E-03)
number of electron 337.9999986 magnetization
augmentation part 48.3774702 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2676
4.9920 2.5824 1.3161 1.3161 2.1055 0.9900 1.2037 1.2037 0.8975 0.8975
1.1476 0.9738 0.9738 0.9781 0.9781 0.8041 0.8041 0.8409 0.6706 0.4515
0.4930
free energy = -0.319789806658E+03 energy without entropy= -0.319803386281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 23) ---------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) :-0.1241459E-03 (-0.5852431E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3775630 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
4.3862 2.5622 1.3036 1.3036 1.1047 2.1211 1.3498 1.3498 0.8962 0.8962
1.0191 1.0191 1.1372 1.0171 1.0171 0.8809 0.8809 0.8129 0.6225 0.6225
0.6123 0.4511
free energy = -0.319789930804E+03 energy without entropy= -0.319803358435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 24) ---------------------------------------
eigenvalue-minimisations : 3036
total energy-change (2. order) : 0.2524273E-03 (-0.2898404E-05)
number of electron 337.9999986 magnetization
augmentation part 48.3775911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2656
2.9574 2.2283 2.2283 2.5520 1.2925 1.3151 1.3151 2.2011 0.9152 0.9152
1.0436 1.0436 1.1298 1.1298 0.9308 0.9308 1.0119 0.8683 0.6915 0.6915
0.7213 0.4512 0.5455
free energy = -0.319789678377E+03 energy without entropy= -0.319803484111E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 25) ---------------------------------------
eigenvalue-minimisations : 4494
total energy-change (2. order) : 0.8824179E-03 (-0.5209752E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3776174 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.7240 2.4849 2.4849 2.5541 1.3331 1.3190 1.3190 2.1801 0.9154 0.9154
1.0193 1.0193 0.9371 0.9371 1.1138 1.1138 1.0314 0.8663 0.6920 0.6920
0.7119 0.4512 0.5264 0.3174
free energy = -0.319788795959E+03 energy without entropy= -0.319804874873E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 26) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.1359594E-03 (-0.5496928E-04)
number of electron 337.9999986 magnetization
augmentation part 48.3775981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.7406 2.4698 2.4698 2.5530 1.3288 1.3188 1.3188 2.1790 0.9154 0.9154
1.0231 1.0231 0.9369 0.9369 1.1127 1.1127 1.0325 0.8673 0.6933 0.6933
0.7107 0.4512 0.5234 0.3654 0.0754
free energy = -0.319788659999E+03 energy without entropy= -0.319805376182E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 77( 27) ---------------------------------------
eigenvalue-minimisations : 2793
total energy-change (2. order) :-0.7361195E-06 (-0.2281013E-05)
number of electron 337.9999986 magnetization
augmentation part 48.3775981 magnetization
free energy = -0.319788660736E+03 energy without entropy= -0.319805375397E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.3650 2 -57.6009 3 -60.4432 4 -58.6568 5 -58.4826
6 -60.7845 7 -59.1991 8 -59.0224 9 -59.2073 10 -59.2301
11 -59.1334 12 -59.0597 13 -58.8572 14 -59.0617 15 -58.6534
16 -58.7627 17 -57.7107 18 -58.3734 19 -81.3670 20 -81.2997
21 -80.9087 22 -81.5012 23 -81.0824 24 -81.1648 25 -81.4965
26 -81.6844 27 -81.5505 28 -81.6287 29 -81.5573 30 -81.4051
31 -81.9469 32 -82.3564 33 -81.7710 34 -81.8392 35 -81.8810
36 -82.1171 37 -81.8786 38 -81.9050 39 -81.8883 40 -81.9984
41 -81.7588 42 -81.8545 43 -81.5757 44 -81.6837 45 -82.0383
46 -82.0590 47 -81.5701 48 -81.5935 49 -81.8170 50 -81.6333
51 -81.0251 52 -80.9490 53 -81.4277 54 -81.6162 55 -77.2116
56 -77.5639 57 -38.2552 58 -37.9839
E-fermi : -2.2993 XC(G=0): -7.9595 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3872 2.00000
2 -28.2599 2.00000
3 -28.1576 2.00000
4 -28.0105 2.00000
5 -27.9144 2.00000
6 -27.7683 2.00000
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11 -27.2822 2.00000
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16 -26.5296 2.00000
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18 -26.3981 2.00000
19 -26.2304 2.00000
20 -26.1085 2.00000
21 -26.0059 2.00000
22 -25.9648 2.00000
23 -25.9313 2.00000
24 -25.8993 2.00000
25 -25.8813 2.00000
26 -25.8148 2.00000
27 -25.8102 2.00000
28 -25.7201 2.00000
29 -25.6802 2.00000
30 -25.6597 2.00000
31 -25.5681 2.00000
32 -25.5514 2.00000
33 -25.5312 2.00000
34 -25.4772 2.00000
35 -25.2557 2.00000
36 -25.0082 2.00000
37 -22.6665 2.00000
38 -22.3105 2.00000
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44 -14.5330 2.00000
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47 -13.4607 2.00000
48 -13.0163 2.00000
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51 -12.2100 2.00000
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71 -9.6402 2.00000
72 -9.6079 2.00000
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74 -9.5032 2.00000
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76 -9.3356 2.00000
77 -9.2920 2.00000
78 -9.2314 2.00000
79 -9.1843 2.00000
80 -9.0659 2.00000
81 -9.0508 2.00000
82 -8.9996 2.00000
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84 -8.8561 2.00000
85 -8.8314 2.00000
86 -8.7569 2.00000
87 -8.6750 2.00000
88 -8.5175 2.00000
89 -8.4906 2.00000
90 -8.2269 2.00000
91 -8.1870 2.00000
92 -8.0827 2.00000
93 -7.8861 2.00000
94 -7.2684 2.00000
95 -7.0788 2.00000
96 -6.9907 2.00000
97 -6.8548 2.00000
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99 -6.5901 2.00000
100 -6.5501 2.00000
101 -6.5069 2.00000
102 -6.4663 2.00000
103 -6.4250 2.00000
104 -6.3544 2.00000
105 -6.2657 2.00000
106 -6.2095 2.00000
107 -6.1830 2.00000
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110 -6.0347 2.00000
111 -5.9553 2.00000
112 -5.9002 2.00000
113 -5.8444 2.00000
114 -5.8211 2.00000
115 -5.7993 2.00000
116 -5.7036 2.00000
117 -5.7008 2.00000
118 -5.6695 2.00000
119 -5.6278 2.00000
120 -5.5895 2.00000
121 -5.5664 2.00000
122 -5.5274 2.00000
123 -5.4915 2.00000
124 -5.4709 2.00000
125 -5.4596 2.00000
126 -5.4315 2.00000
127 -5.3258 2.00000
128 -5.2601 2.00000
129 -5.2281 2.00000
130 -5.2109 2.00000
131 -5.1761 2.00000
132 -5.1369 2.00000
133 -5.1252 2.00000
134 -5.0776 2.00000
135 -5.0213 2.00000
136 -5.0133 2.00000
137 -4.9557 2.00000
138 -4.9355 2.00000
139 -4.9080 2.00000
140 -4.8560 2.00000
141 -4.8364 2.00000
142 -4.8038 2.00000
143 -4.7634 2.00000
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146 -4.6931 2.00000
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148 -4.6289 2.00000
149 -4.5973 2.00000
150 -4.4962 2.00000
151 -4.4410 2.00000
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155 -4.2585 2.00000
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158 -4.1080 2.00000
159 -4.0773 2.00000
160 -4.0298 2.00000
161 -3.8918 2.00000
162 -3.8481 2.00000
163 -3.5415 2.00000
164 -3.4671 2.00000
165 -3.2660 2.00000
166 -3.0646 2.00000
167 -2.8113 2.00176
168 -2.7002 2.01575
169 -2.4622 1.98737
170 3.4579 0.00000
171 3.7625 0.00000
172 4.0477 0.00000
173 4.1865 0.00000
174 4.5420 0.00000
175 4.6303 0.00000
176 4.7686 0.00000
177 4.8400 0.00000
178 4.9527 0.00000
179 5.2125 0.00000
180 5.2930 0.00000
181 5.5999 0.00000
182 5.6529 0.00000
183 5.7998 0.00000
184 6.1218 0.00000
185 6.3875 0.00000
186 6.5886 0.00000
187 6.6494 0.00000
188 6.7611 0.00000
189 6.8703 0.00000
190 7.0693 0.00000
191 7.1211 0.00000
192 7.2069 0.00000
193 7.3238 0.00000
194 7.4042 0.00000
195 7.5150 0.00000
196 7.6588 0.00000
197 7.7261 0.00000
198 7.8701 0.00000
199 7.8865 0.00000
200 7.9261 0.00000
201 8.0048 0.00000
202 8.2321 0.00000
203 8.2579 0.00000
204 8.4109 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3573 2.00000
2 -28.2935 2.00000
3 -28.1606 2.00000
4 -28.0207 2.00000
5 -27.9125 2.00000
6 -27.7624 2.00000
7 -27.6848 2.00000
8 -27.5742 2.00000
9 -27.4345 2.00000
10 -27.3808 2.00000
11 -27.3107 2.00000
12 -27.1497 2.00000
13 -27.0022 2.00000
14 -26.9518 2.00000
15 -26.8816 2.00000
16 -26.5240 2.00000
17 -26.4569 2.00000
18 -26.3948 2.00000
19 -26.2430 2.00000
20 -26.1117 2.00000
21 -26.0083 2.00000
22 -25.9761 2.00000
23 -25.9307 2.00000
24 -25.8914 2.00000
25 -25.8852 2.00000
26 -25.8159 2.00000
27 -25.8022 2.00000
28 -25.7197 2.00000
29 -25.6803 2.00000
30 -25.6590 2.00000
31 -25.5692 2.00000
32 -25.5532 2.00000
33 -25.5308 2.00000
34 -25.4846 2.00000
35 -25.2566 2.00000
36 -25.0092 2.00000
37 -22.6672 2.00000
38 -22.3108 2.00000
39 -15.8345 2.00000
40 -15.7018 2.00000
41 -15.5209 2.00000
42 -15.2054 2.00000
43 -14.8420 2.00000
44 -14.5315 2.00000
45 -14.2971 2.00000
46 -13.8613 2.00000
47 -13.4643 2.00000
48 -13.0396 2.00000
49 -12.6792 2.00000
50 -12.5892 2.00000
51 -12.1882 2.00000
52 -11.7780 2.00000
53 -11.4829 2.00000
54 -11.3571 2.00000
55 -11.1334 2.00000
56 -11.0275 2.00000
57 -10.7789 2.00000
58 -10.7283 2.00000
59 -10.5442 2.00000
60 -10.4030 2.00000
61 -10.3637 2.00000
62 -10.2904 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.203 13.568 0.001 0.005 0.009 -0.003 -0.016 -0.029
13.568 18.043 0.001 0.007 0.012 -0.003 -0.021 -0.038
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0.005 0.007 0.009 -4.368 -0.001 -0.017 8.563 0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1283.76518 -2837.30588 -5227.87722 88.77688 384.69068 -190.28017
Hartree 7089.83445 5706.73091 3568.12231 112.32243 216.09494 -183.84155
E(xc) -1775.65471 -1775.48002 -1776.07222 -0.17175 0.83186 -0.06947
Local -11006.63803 -8066.91818 -3559.63127 -204.51354 -546.41396 390.37316
n-local -1554.31970 -1551.27007 -1551.46226 -1.56525 3.58897 1.87526
augment 646.30757 647.21542 649.62389 0.40401 -7.50012 -2.36109
Kinetic 7263.76657 7241.14294 7258.39093 8.58698 -53.84802 -15.27311
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.5875296 -30.0033655 -33.0243274 3.8397484 -2.5556521 0.4230179
in kB -31.6404902 -65.0775847 -71.6300796 8.3284508 -5.5432337 0.9175298
external PRESSURE = -56.1160515 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.923E+02 -.164E+02 -.249E+02 -.102E+03 0.155E+02 0.194E+02 0.100E+02 0.884E+00 0.530E+01 -.367E-01 0.543E-01 0.417E-01
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0.174E+03 -.180E+03 -.185E+03 -.189E+03 0.215E+03 0.225E+03 0.153E+02 -.355E+02 -.406E+02 -.988E-01 -.168E-01 0.112E+00
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0.787E+02 0.188E+03 0.244E+03 -.853E+02 -.228E+03 -.280E+03 0.663E+01 0.397E+02 0.361E+02 -.331E-01 -.129E+00 -.177E+00
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0.784E+02 -.181E+03 0.250E+02 -.863E+02 0.219E+03 0.123E+02 0.772E+01 -.379E+02 -.375E+02 0.298E-01 0.156E+00 0.181E+00
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0.481E+02 0.190E+03 -.259E+03 -.690E+02 -.198E+03 0.296E+03 0.208E+02 0.791E+01 -.364E+02 0.369E-02 0.866E-01 0.248E-01
0.430E+02 0.361E+01 -.317E+02 -.486E+02 -.654E+01 0.326E+02 0.550E+01 0.298E+01 -.710E+00 0.324E-01 0.115E-01 0.123E-02
-.398E+02 -.413E+02 0.144E+02 0.427E+02 0.459E+02 -.170E+02 -.296E+01 -.468E+01 0.260E+01 0.138E-01 0.265E-01 -.198E-01
-----------------------------------------------------------------------------------------------
0.331E+02 -.266E+02 0.188E+02 0.355E-13 0.675E-12 0.476E-12 -.331E+02 0.263E+02 -.194E+02 -.137E-01 0.314E+00 0.590E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36856 5.08536 7.55805 0.181996 0.071519 -0.092599
2.19843 6.01881 8.07745 -0.126802 -0.190501 -0.133773
2.69598 6.09589 1.47996 -0.113405 0.385742 0.279358
2.44251 4.17123 5.21707 -0.078221 0.236551 -0.148383
3.52788 3.99665 6.29835 -0.052668 0.116580 0.028084
4.32979 1.64411 6.24874 0.320857 0.292558 0.180457
0.76953 2.67598 6.74094 0.087718 0.066624 0.072458
1.22537 3.16445 5.27447 -0.087272 0.205063 -0.032226
7.88001 3.61069 8.54052 0.033299 0.261069 0.147173
8.36968 2.54907 7.41399 -0.302498 0.053114 -0.295004
7.34188 6.19938 7.42521 0.192396 0.146461 0.005744
7.03297 4.94182 8.33238 -0.201380 0.003942 -0.087274
6.64362 6.49553 4.74081 -0.142593 0.124054 -0.161928
7.45607 5.82940 5.89971 -0.094390 -0.038798 -0.084906
8.43942 8.23151 3.90416 -0.161342 0.136935 -0.245336
6.97592 7.95009 4.33334 0.241530 -0.114810 -0.113832
7.72733 0.98869 2.00239 0.126165 0.034923 -0.031295
8.60127 0.54738 3.18441 -0.188831 -0.113288 -0.196539
3.70861 4.35587 8.66056 -0.172752 -0.077472 0.250707
4.28761 6.04679 7.28159 0.240085 -0.008861 -0.064778
2.03776 7.09031 7.25045 -0.055298 -0.098125 -0.127944
1.94541 4.98042 1.65307 -0.045371 0.002126 -0.261604
2.22640 7.04933 2.32593 0.159481 -0.064284 -0.037566
3.96412 5.83017 1.86746 0.121798 -0.144955 -0.031695
2.99242 3.98255 3.98320 -0.011009 -0.057231 0.069977
2.04908 5.47787 5.26121 -0.100982 -0.162231 -0.062701
4.69472 4.29625 5.67783 -0.025661 0.155786 0.142030
4.92606 1.95994 5.07925 -0.076545 -0.217210 0.058131
3.56762 0.55802 6.05402 -0.136391 -0.002938 -0.012565
5.26199 1.31657 7.16937 -0.042827 -0.214816 0.037721
1.28418 1.43792 6.85723 0.109526 -0.073467 0.163812
1.41685 3.53701 7.60432 0.009063 -0.223835 0.116598
1.72173 2.07051 4.64916 -0.135650 -0.120780 -0.182572
0.23179 3.72282 4.53557 0.185575 -0.190565 0.054561
6.96624 2.86497 0.19915 -0.092158 0.127857 0.055240
8.89716 3.89106 0.36865 -0.006566 -0.103489 -0.062230
8.48041 1.42809 8.18390 -0.002144 -0.189728 -0.101338
7.41476 2.31207 6.48373 0.375628 -0.053552 0.309313
6.39245 7.13890 7.64218 -0.004605 -0.074099 -0.002337
-0.52199 6.75604 7.83693 0.024341 -0.111845 0.115978
6.84834 5.45954 0.54350 0.225061 -0.049474 0.066582
5.86301 4.42556 7.91222 0.080598 -0.022839 -0.136350
6.89214 5.68806 3.65877 -0.244363 0.040592 0.112554
5.30906 6.51587 4.96342 0.016831 0.007887 0.132066
7.16503 4.50235 5.80125 0.057870 0.062896 -0.082774
-0.27953 5.97423 5.56853 0.123100 0.005153 0.036477
0.22847 8.28991 4.99131 -0.060205 0.041514 -0.036952
-0.20543 7.22759 3.08349 0.123409 -0.000655 -0.122110
6.62548 8.79347 5.33942 0.009223 -0.048778 0.124526
6.17066 8.17819 3.25243 -0.029406 -0.071259 0.159104
7.58503 -0.03705 1.11421 -0.043934 -0.124475 -0.130188
6.49492 1.42745 2.38904 0.015186 0.098051 -0.000072
0.84520 0.58345 2.70568 0.088663 0.043781 0.055020
8.41742 1.49172 4.14791 -0.174898 0.119234 0.046551
2.66614 6.62735 0.22560 0.076796 0.137475 0.046077
3.58776 2.68554 6.80113 -0.125282 0.055967 -0.017535
1.25186 5.50329 8.20635 -0.068256 0.057504 0.257181
8.26629 1.82540 1.53892 -0.022487 -0.126599 -0.027074
-----------------------------------------------------------------------------------
total drift: 0.000463 0.023312 0.009743
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.7886607356 eV
energy without entropy= -319.8053753974 energy(sigma->0) = -319.79423229
d Force = 0.3255543E-01[ 0.160E-01, 0.491E-01] d Energy = 0.3072640E-01 0.183E-02
d Force = 0.1581493E+02[ 0.159E+02, 0.157E+02] d Ewald = 0.1581567E+02-0.749E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3291237E-01 (-0.1965455E+01)
number of electron 337.9999997 magnetization
augmentation part 48.3796479 magnetization
free energy = -0.319755747633E+03 energy without entropy= -0.319773595594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.3460410E-01 (-0.4257686E-01)
number of electron 337.9999997 magnetization
augmentation part 48.3819673 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9034
0.9034
free energy = -0.319790351731E+03 energy without entropy= -0.319812303803E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 3) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) : 0.1556915E-02 (-0.7964891E-03)
number of electron 337.9999997 magnetization
augmentation part 48.3798345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4431
1.0613 1.8250
free energy = -0.319788794816E+03 energy without entropy= -0.319814716504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 4) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) : 0.2754163E-02 (-0.6403826E-03)
number of electron 337.9999997 magnetization
augmentation part 48.3788142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2358
2.1720 0.9445 0.5908
free energy = -0.319786040653E+03 energy without entropy= -0.319811947662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 5) ---------------------------------------
eigenvalue-minimisations : 3837
total energy-change (2. order) :-0.4517332E-03 (-0.3927215E-03)
number of electron 337.9999997 magnetization
augmentation part 48.3785167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1028
2.1267 0.9811 0.6516 0.6516
free energy = -0.319786492387E+03 energy without entropy= -0.319811285099E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 6) ---------------------------------------
eigenvalue-minimisations : 4071
total energy-change (2. order) : 0.2886171E-03 (-0.2200721E-03)
number of electron 337.9999997 magnetization
augmentation part 48.3791086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.3363 0.8862 0.8862 0.7785 0.7785
free energy = -0.319786203770E+03 energy without entropy= -0.319812204880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 7) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) : 0.6080791E-04 (-0.6201109E-04)
number of electron 337.9999997 magnetization
augmentation part 48.3790620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1395
2.4701 1.0186 1.0186 0.8609 0.7344 0.7344
free energy = -0.319786142962E+03 energy without entropy= -0.319812052894E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 8) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.1094941E-03 (-0.1537061E-04)
number of electron 337.9999997 magnetization
augmentation part 48.3789976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.5377 1.4014 1.0968 0.9951 0.9951 0.6663 0.6663
free energy = -0.319786033468E+03 energy without entropy= -0.319811521908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 9) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.1243622E-04 (-0.6722909E-05)
number of electron 337.9999997 magnetization
augmentation part 48.3790252 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2390
2.5661 1.9538 0.7348 0.7348 0.9908 0.9908 1.0523 0.8886
free energy = -0.319786021031E+03 energy without entropy= -0.319811279865E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 78( 10) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) : 0.4415422E-05 (-0.2339476E-05)
number of electron 337.9999997 magnetization
augmentation part 48.3790252 magnetization
free energy = -0.319786016616E+03 energy without entropy= -0.319811336338E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4675 2 -57.7090 3 -60.5115 4 -58.6980 5 -58.5522
6 -60.8138 7 -59.2173 8 -59.0447 9 -59.2089 10 -59.2314
11 -59.1278 12 -59.0672 13 -58.8297 14 -59.0498 15 -58.5620
16 -58.7003 17 -57.5698 18 -58.2309 19 -81.4536 20 -81.3855
21 -80.9938 22 -81.5648 23 -81.1234 24 -81.2189 25 -81.5291
26 -81.7202 27 -81.5970 28 -81.6314 29 -81.6123 30 -81.3951
31 -81.9640 32 -82.3722 33 -81.8218 34 -81.8079 35 -81.8718
36 -82.1084 37 -81.8860 38 -81.8493 39 -81.8927 40 -81.9862
41 -81.7623 42 -81.8770 43 -81.5528 44 -81.6740 45 -82.0157
46 -82.0588 47 -81.5027 48 -81.5518 49 -81.7579 50 -81.5896
51 -80.9148 52 -80.8234 53 -81.3444 54 -81.5012 55 -77.3531
56 -77.6410 57 -38.3385 58 -37.8403
E-fermi : -2.3961 XC(G=0): -7.9596 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3919 2.00000
2 -28.2805 2.00000
3 -28.1524 2.00000
4 -28.0126 2.00000
5 -27.9668 2.00000
6 -27.7559 2.00000
7 -27.6729 2.00000
8 -27.5623 2.00000
9 -27.4327 2.00000
10 -27.3365 2.00000
11 -27.2987 2.00000
12 -27.1870 2.00000
13 -27.0371 2.00000
14 -26.9199 2.00000
15 -26.8314 2.00000
16 -26.5751 2.00000
17 -26.4092 2.00000
18 -26.3526 2.00000
19 -26.2235 2.00000
20 -26.1045 2.00000
21 -26.0170 2.00000
22 -25.9998 2.00000
23 -25.9274 2.00000
24 -25.8947 2.00000
25 -25.8580 2.00000
26 -25.8357 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.209 13.577 0.001 0.005 0.009 -0.003 -0.016 -0.029
13.577 18.054 0.001 0.007 0.012 -0.004 -0.021 -0.038
0.001 0.001 -4.374 0.009 -0.006 8.575 -0.017 0.012
0.005 0.007 0.009 -4.374 -0.001 -0.017 8.574 0.002
0.009 0.012 -0.006 -0.001 -4.369 0.012 0.002 8.565
-0.003 -0.004 8.575 -0.017 0.012 -18.948 0.033 -0.023
-0.016 -0.021 -0.017 8.574 0.002 0.033 -18.946 -0.005
-0.029 -0.038 0.012 0.002 8.565 -0.023 -0.005 -18.930
total augmentation occupancy for first ion, spin component: 1
6.948 -3.214 0.175 0.318 0.367 0.032 0.065 0.083
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0.175 -0.118 1.424 0.072 -0.091 0.134 -0.015 0.004
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0.083 -0.057 0.004 -0.006 0.117 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1285.73539 -2841.43372 -5229.49035 83.58162 383.98604 -194.26911
Hartree 7087.91061 5699.81773 3568.94381 108.36309 215.27170 -184.82289
E(xc) -1775.69552 -1775.48846 -1776.10858 -0.17068 0.82659 -0.08027
Local -11002.88908 -8055.03899 -3559.48718 -195.37788 -544.46434 394.70749
n-local -1554.24416 -1551.42030 -1551.55208 -1.57245 3.68490 1.95078
augment 646.28641 647.14474 649.70526 0.39214 -7.53817 -2.32969
Kinetic 7263.79712 7240.70667 7259.27224 8.50739 -54.18762 -14.82678
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.6885094 -29.8308214 -32.8353736 3.7232318 -2.4208947 0.3295353
in kB -31.8595164 -64.7033349 -71.2202370 8.0757252 -5.2509436 0.7147652
external PRESSURE = -55.9276961 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.333E+02 -.266E+02 0.189E+02 -.129E-11 -.497E-12 -.746E-13 -.334E+02 0.266E+02 -.189E+02 0.203E-01 -.166E-01 -.277E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36807 5.08399 7.56359 0.214213 0.062966 -0.097689
2.19852 6.01766 8.08199 -0.203191 -0.146307 -0.119201
2.70103 6.10183 1.48155 -0.086288 0.402688 0.431500
2.44513 4.17029 5.21994 -0.107855 0.237252 -0.190307
3.52919 3.99649 6.30108 -0.023172 0.166448 0.015346
4.33153 1.64707 6.25025 0.516916 0.275846 0.175708
0.77059 2.67429 6.74104 0.157462 0.051821 0.146702
1.23003 3.15924 5.27688 -0.230531 0.346777 -0.062659
7.88109 3.61036 8.53961 0.028293 0.313224 0.211022
8.37413 2.55093 7.41577 -0.477644 -0.018513 -0.432636
7.34158 6.19753 7.42199 0.231158 0.178831 0.037358
7.03240 4.94156 8.33264 -0.140069 0.027528 -0.106674
6.63926 6.49664 4.74385 -0.121542 0.146044 -0.203961
7.45562 5.82968 5.89715 -0.123474 -0.089693 -0.037338
8.43880 8.22728 3.89706 -0.317599 0.328228 -0.215641
6.97392 7.94956 4.33434 0.305911 -0.101564 -0.098246
7.72057 0.98217 1.99246 0.257676 0.092952 0.065164
8.59696 0.54325 3.17461 -0.342141 -0.177130 -0.224196
3.70682 4.35280 8.66486 -0.178820 -0.063757 0.241705
4.28463 6.04823 7.29193 0.272542 -0.034222 -0.084309
2.03374 7.08718 7.25258 -0.043458 -0.150678 -0.090348
1.94540 4.99167 1.66228 -0.037415 0.015727 -0.284844
2.23842 7.06294 2.32448 0.168275 -0.103741 -0.069021
3.96977 5.83183 1.86704 0.076969 -0.140153 -0.047823
3.00030 3.98249 3.98747 -0.053032 -0.063303 0.094149
2.04746 5.47614 5.26279 -0.080581 -0.197881 -0.057346
4.69483 4.30121 5.68057 -0.030937 0.144545 0.172205
4.92932 1.96422 5.08118 -0.100863 -0.214742 0.067754
3.57564 0.55982 6.05669 -0.215854 -0.049324 -0.024685
5.26617 1.32240 7.17155 -0.065993 -0.206582 0.027070
1.28462 1.43481 6.85958 0.105905 -0.023218 0.168011
1.41802 3.53800 7.60575 0.009093 -0.258943 0.083919
1.72184 2.06776 4.65288 -0.089958 -0.193768 -0.247998
0.23269 3.72119 4.53979 0.265077 -0.231478 0.089628
6.96691 2.86626 0.19816 -0.089347 0.115346 0.043544
8.89736 3.89205 0.36989 -0.006821 -0.098920 -0.077414
8.47978 1.43019 8.18500 0.013225 -0.196387 -0.117436
7.41761 2.31443 6.47907 0.489932 -0.039104 0.429470
6.39255 7.13670 7.63908 -0.011598 -0.059372 0.004927
-0.52011 6.75641 7.83171 -0.030400 -0.148952 0.117684
6.84822 5.46277 0.54247 0.235229 -0.067770 0.053290
5.86314 4.42300 7.91542 0.035966 -0.010049 -0.162661
6.88279 5.68841 3.66117 -0.257147 0.033512 0.098373
5.30563 6.52123 4.97179 0.000058 -0.008803 0.138286
7.16633 4.50103 5.80021 0.050933 0.096965 -0.090337
-0.28172 5.97586 5.56485 0.150877 0.011846 0.016381
0.22988 8.28901 4.98049 0.006645 0.025561 0.047587
-0.21050 7.22592 3.07751 0.175781 -0.146753 -0.207601
6.62957 8.79227 5.34445 0.023834 -0.049127 0.108407
6.16425 8.18160 3.25873 -0.046624 -0.081120 0.141273
7.57739 -0.04231 1.10587 -0.065308 -0.212078 -0.205819
6.48945 1.42051 2.38104 -0.062324 0.128949 0.007042
0.83902 0.57823 2.69683 0.211528 0.069672 0.014617
8.41239 1.49048 4.13479 -0.153427 0.164139 0.106678
2.67271 6.62917 0.22671 0.027243 0.106891 -0.044143
3.59130 2.68723 6.80212 -0.192642 0.079033 0.013175
1.25229 5.49879 8.21604 -0.016047 0.100516 0.257404
8.25915 1.81967 1.52923 -0.028641 -0.139875 -0.025044
-----------------------------------------------------------------------------------
total drift: -0.004969 0.009326 0.003837
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.7860166159 eV
energy without entropy= -319.8113363385 energy(sigma->0) = -319.79445652
d Force = 0.3611030E-02[-0.538E-03, 0.776E-02] d Energy =-0.2644120E-02 0.626E-02
d Force = 0.7711268E+01[ 0.773E+01, 0.770E+01] d Ewald = 0.7711360E+01-0.921E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1473161E+00 (-0.1109065E+02)
number of electron 337.9999993 magnetization
augmentation part 48.3810996 magnetization
free energy = -0.319638704935E+03 energy without entropy= -0.319665800103E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.2097321E+00 (-0.2522269E+00)
number of electron 337.9999993 magnetization
augmentation part 48.3976760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
0.8861
free energy = -0.319848437014E+03 energy without entropy= -0.319874852548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 3) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.7204855E-03 (-0.3875322E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3834297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
1.0275 1.9958
free energy = -0.319847716529E+03 energy without entropy= -0.319873966056E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 4) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.4415644E-02 (-0.3613212E-02)
number of electron 337.9999993 magnetization
augmentation part 48.3772496 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
2.3129 0.8911 0.6617
free energy = -0.319852132173E+03 energy without entropy= -0.319878392682E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 5) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2341605E-03 (-0.6253715E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3780969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2732
2.4322 0.8935 0.8836 0.8836
free energy = -0.319851898012E+03 energy without entropy= -0.319877934426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.5385809E-03 (-0.2847215E-03)
number of electron 337.9999993 magnetization
augmentation part 48.3784168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.4559 0.9147 0.9147 0.9857 0.9857
free energy = -0.319851359431E+03 energy without entropy= -0.319877543649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2015737E-04 (-0.6386074E-04)
number of electron 337.9999993 magnetization
augmentation part 48.3795150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2318
2.4551 0.9479 0.9479 1.2869 1.0954 0.6577
free energy = -0.319851339274E+03 energy without entropy= -0.319877368069E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 79( 8) ---------------------------------------
eigenvalue-minimisations : 3567
total energy-change (2. order) : 0.6842864E-05 (-0.4216256E-05)
number of electron 337.9999993 magnetization
augmentation part 48.3795150 magnetization
free energy = -0.319851332431E+03 energy without entropy= -0.319877422064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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46 -82.0345 47 -81.4635 48 -81.5800 49 -81.6991 50 -81.6032
51 -80.8678 52 -80.7636 53 -81.3187 54 -81.4246 55 -77.3284
56 -77.6894 57 -38.3710 58 -37.8590
E-fermi : -2.4108 XC(G=0): -7.9603 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1283.54195 -2862.90578 -5234.00948 74.59165 383.19831 -189.67484
Hartree 7084.68365 5677.65414 3569.87913 102.19860 216.04020 -183.54340
E(xc) -1775.71858 -1775.50421 -1776.15383 -0.17435 0.81824 -0.06617
Local -11001.06673 -8010.33664 -3557.68440 -180.18382 -544.41214 389.28047
n-local -1554.16437 -1551.38310 -1551.76118 -1.50822 3.79484 1.86852
augment 646.22651 646.97712 649.92375 0.37421 -7.58087 -2.34763
Kinetic 7262.98415 7239.72757 7261.44597 8.19362 -54.55853 -14.74843
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.7158079 -29.8894064 -32.4785359 3.4916990 -2.6999419 0.7685172
in kB -31.9187271 -64.8304063 -70.4462527 7.5735284 -5.8561997 1.6669212
external PRESSURE = -55.7317954 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.736E+02 -.189E+03 0.263E+02 -.813E+02 0.227E+03 0.102E+02 0.748E+01 -.378E+02 -.365E+02 0.299E-03 -.262E-02 -.999E-02
-.451E+02 -.367E+03 -.661E+02 0.588E+02 0.406E+03 0.566E+02 -.138E+02 -.397E+02 0.936E+01 0.430E-03 -.604E-02 0.644E-02
0.522E+02 0.191E+03 -.257E+03 -.735E+02 -.200E+03 0.293E+03 0.212E+02 0.831E+01 -.364E+02 -.217E-03 0.956E-02 -.455E-02
0.428E+02 0.389E+01 -.329E+02 -.483E+02 -.677E+01 0.340E+02 0.543E+01 0.300E+01 -.845E+00 0.916E-03 -.212E-05 0.565E-03
-.397E+02 -.412E+02 0.133E+02 0.427E+02 0.459E+02 -.160E+02 -.296E+01 -.474E+01 0.264E+01 0.575E-03 0.502E-03 0.534E-03
-----------------------------------------------------------------------------------------------
0.314E+02 -.257E+02 0.171E+02 0.767E-12 -.277E-12 0.163E-12 -.315E+02 0.257E+02 -.170E+02 0.409E-01 0.152E-01 -.596E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37074 5.08194 7.57472 0.060110 0.015972 -0.008898
2.19513 6.01239 8.09042 -0.048835 -0.032460 0.018693
2.71122 6.12277 1.49291 0.109826 0.128066 0.103910
2.44931 4.17233 5.22323 -0.069920 -0.038136 -0.066034
3.53182 3.99908 6.30770 -0.051688 0.311175 0.064562
4.34474 1.65885 6.25689 0.288786 -0.010057 0.120126
0.77587 2.67131 6.74387 0.218342 -0.028092 0.229520
1.23677 3.15331 5.28136 -0.156830 0.271561 -0.012903
7.88408 3.61515 8.54125 -0.052312 0.254245 0.114868
8.37596 2.55490 7.41223 -0.231441 -0.072082 -0.193316
7.34498 6.19641 7.41518 0.119851 0.075003 0.070886
7.02858 4.94142 8.33136 0.128977 0.113322 -0.083343
6.62700 6.50183 4.74729 0.006495 0.013775 -0.075689
7.45237 5.82876 5.89055 -0.019439 -0.034279 0.073459
8.43173 8.22330 3.87673 -0.244559 0.247097 -0.003160
6.97469 7.94652 4.33493 0.083502 0.078801 0.047788
7.70945 0.96870 1.97056 0.014088 -0.028109 0.006289
8.58090 0.53052 3.14789 -0.142780 0.079129 -0.023138
3.69949 4.34454 8.67913 -0.147582 0.001824 0.121535
4.28254 6.05096 7.31444 0.328097 -0.076237 -0.103451
2.02364 7.07723 7.25590 -0.058754 -0.205524 -0.062136
1.94473 5.01807 1.67858 -0.024486 0.092725 -0.225393
2.26932 7.09268 2.31989 0.080122 0.030479 0.134982
3.98424 5.83318 1.86521 -0.052863 -0.088464 0.007248
3.01763 3.98123 3.99905 -0.103538 -0.064652 -0.001604
2.04225 5.46863 5.26543 -0.107233 -0.026323 -0.087762
4.69454 4.31530 5.69001 0.044051 0.096086 0.148076
4.93509 1.97034 5.08687 -0.009141 -0.126185 0.002839
3.59042 0.56313 6.06247 -0.175896 0.064181 0.010096
5.27469 1.33226 7.17709 0.031547 -0.161930 0.090914
1.28752 1.42717 6.86800 0.076310 0.124957 0.139165
1.42089 3.53570 7.61056 0.023129 -0.279976 0.063954
1.72051 2.05792 4.65712 -0.052144 -0.148058 -0.259202
0.23948 3.71328 4.55119 0.131458 -0.161036 -0.011849
6.96687 2.87131 0.19665 -0.072251 0.071935 0.072622
8.89770 3.89260 0.37141 0.039399 -0.062784 -0.040312
8.47856 1.43159 8.18547 -0.006007 -0.129812 -0.148628
7.43291 2.31920 6.47589 0.235379 -0.092036 0.235367
6.39256 7.13054 7.63196 -0.006559 0.029212 0.025420
-0.51630 6.75461 7.82170 -0.060402 -0.152825 0.136290
6.85212 5.46904 0.54102 0.195199 -0.082493 0.011530
5.86408 4.41687 7.91996 -0.085184 0.016711 -0.204112
6.85653 5.68982 3.66848 -0.263560 -0.015073 -0.048455
5.29766 6.53353 4.99367 -0.004913 0.036940 0.102549
7.17027 4.49968 5.79618 0.008468 0.092327 -0.121479
-0.28413 5.97985 5.55658 0.084710 0.010604 -0.032388
0.23329 8.28737 4.95622 -0.040214 0.058583 -0.038544
-0.21916 7.21941 3.05994 0.149088 -0.188564 -0.235187
6.63948 8.78861 5.35802 0.148537 -0.134450 -0.042596
6.14853 8.18808 3.27585 -0.050026 -0.063559 0.061644
7.55847 -0.05828 1.08287 -0.039565 -0.150192 -0.135229
6.47564 1.40671 2.36258 0.014303 0.116084 -0.030236
0.82842 0.56736 2.67657 0.123714 0.072511 0.005136
8.39801 1.49052 4.10624 -0.127449 0.009494 -0.016672
2.68845 6.63530 0.22851 -0.102344 0.067260 -0.116455
3.59610 2.69257 6.80465 -0.166392 0.021781 0.042036
1.25302 5.49014 8.24310 -0.003076 0.123123 0.238721
8.24208 1.80388 1.50631 0.033894 -0.071574 -0.072056
-----------------------------------------------------------------------------------
total drift: -0.003325 0.006094 -0.002471
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.8513324309 eV
energy without entropy= -319.8774220641 energy(sigma->0) = -319.86002898
d Force = 0.6552372E-01[ 0.444E-01, 0.867E-01] d Energy = 0.6531582E-01 0.208E-03
d Force = 0.2379618E+02[ 0.240E+02, 0.236E+02] d Ewald = 0.2379778E+02-0.160E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.065316 1 .order -0.065524 -0.086687 -0.044361
(g-gl).g = 0.242E+00 g.g = 0.239E+00 gl.gl = 0.235E+00
g(Force) = 0.239E+00 g(Stress)= 0.000E+00 ortho =-0.330E-02
gamma = 1.02747
trial = 0.36801
opt step = 0.77939 (harmonic = 0.75371) maximal distance =0.06542962
next E = -319.875836 (d E = -0.08982)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2478429E+00 (-0.1385596E+02)
number of electron 337.9999996 magnetization
augmentation part 48.3805943 magnetization
free energy = -0.319603496402E+03 energy without entropy= -0.319630386608E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.2670334E+00 (-0.3191146E+00)
number of electron 337.9999996 magnetization
augmentation part 48.4029638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
0.8807
free energy = -0.319870529847E+03 energy without entropy= -0.319897998814E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 3) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1430070E-02 (-0.4832462E-02)
number of electron 337.9999996 magnetization
augmentation part 48.3843902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5065
1.0241 1.9889
free energy = -0.319869099776E+03 energy without entropy= -0.319896566651E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 4) ---------------------------------------
eigenvalue-minimisations : 3684
total energy-change (2. order) :-0.5232531E-02 (-0.4545121E-02)
number of electron 337.9999996 magnetization
augmentation part 48.3758039 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2856
2.3034 0.8848 0.6686
free energy = -0.319874332307E+03 energy without entropy= -0.319901253370E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 5) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2652146E-03 (-0.7854009E-03)
number of electron 337.9999996 magnetization
augmentation part 48.3772974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2943
2.4439 0.9198 0.9198 0.8936
free energy = -0.319874067092E+03 energy without entropy= -0.319901042664E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 6) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.6863918E-03 (-0.4232032E-03)
number of electron 337.9999996 magnetization
augmentation part 48.3776580 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.4432 1.0517 1.0517 0.9671 0.9671
free energy = -0.319873380700E+03 energy without entropy= -0.319900435578E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2544068E-05 (-0.7974623E-04)
number of electron 337.9999996 magnetization
augmentation part 48.3799056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2757
2.4703 0.9969 0.9969 1.1900 1.1900 0.8100
free energy = -0.319873383244E+03 energy without entropy= -0.319900479297E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 80( 8) ---------------------------------------
eigenvalue-minimisations : 3180
total energy-change (2. order) : 0.7230679E-05 (-0.3169776E-05)
number of electron 337.9999996 magnetization
augmentation part 48.3799056 magnetization
free energy = -0.319873376014E+03 energy without entropy= -0.319900444431E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4970 2 -57.7391 3 -60.5474 4 -58.7266 5 -58.5792
6 -60.8335 7 -59.1591 8 -59.0256 9 -59.1755 10 -59.2136
11 -59.0865 12 -59.0514 13 -58.8546 14 -59.0194 15 -58.6134
16 -58.7094 17 -57.5073 18 -58.2088 19 -81.4213 20 -81.4648
21 -81.0412 22 -81.5608 23 -81.4310 24 -81.1589 25 -81.5736
26 -81.8569 27 -81.6524 28 -81.7203 29 -81.4312 30 -81.4915
31 -81.8670 32 -82.3497 33 -81.7722 34 -81.8618 35 -81.8288
36 -82.1525 37 -81.7594 38 -82.0136 39 -81.8669 40 -81.9910
41 -81.7269 42 -81.9750 43 -81.6126 44 -81.7085 45 -82.0474
46 -82.0101 47 -81.4286 48 -81.6174 49 -81.6380 50 -81.6180
51 -80.8118 52 -80.6966 53 -81.2970 54 -81.3492 55 -77.2951
56 -77.7403 57 -38.3984 58 -37.8810
E-fermi : -2.4213 XC(G=0): -7.9615 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4086 2.00000
2 -28.3068 2.00000
3 -28.1300 2.00000
4 -28.0419 2.00000
5 -28.0246 2.00000
6 -27.8066 2.00000
7 -27.6641 2.00000
8 -27.5536 2.00000
9 -27.4295 2.00000
10 -27.3993 2.00000
11 -27.3069 2.00000
12 -27.2634 2.00000
13 -27.0877 2.00000
14 -26.8840 2.00000
15 -26.7351 2.00000
16 -26.6468 2.00000
17 -26.3752 2.00000
18 -26.2200 2.00000
19 -26.2063 2.00000
20 -26.1102 2.00000
21 -26.0353 2.00000
22 -26.0125 2.00000
23 -25.9257 2.00000
24 -25.9214 2.00000
25 -25.8781 2.00000
26 -25.8355 2.00000
27 -25.8161 2.00000
28 -25.7303 2.00000
29 -25.6900 2.00000
30 -25.6643 2.00000
31 -25.6158 2.00000
32 -25.5827 2.00000
33 -25.5494 2.00000
34 -25.3963 2.00000
35 -25.3801 2.00000
36 -24.7533 2.00000
37 -22.8951 2.00000
38 -22.3030 2.00000
39 -15.8385 2.00000
40 -15.7366 2.00000
41 -15.4857 2.00000
42 -15.2183 2.00000
43 -14.8574 2.00000
44 -14.5444 2.00000
45 -14.3062 2.00000
46 -13.8813 2.00000
47 -13.4342 2.00000
48 -13.0145 2.00000
49 -12.7389 2.00000
50 -12.5883 2.00000
51 -12.2221 2.00000
52 -11.7834 2.00000
53 -11.5263 2.00000
54 -11.3310 2.00000
55 -11.1311 2.00000
56 -11.0564 2.00000
57 -10.8524 2.00000
58 -10.6471 2.00000
59 -10.5242 2.00000
60 -10.4765 2.00000
61 -10.3216 2.00000
62 -10.2437 2.00000
63 -10.1677 2.00000
64 -10.1245 2.00000
65 -10.0708 2.00000
66 -9.9151 2.00000
67 -9.8742 2.00000
68 -9.8170 2.00000
69 -9.7707 2.00000
70 -9.7614 2.00000
71 -9.6773 2.00000
72 -9.6337 2.00000
73 -9.5554 2.00000
74 -9.4990 2.00000
75 -9.4650 2.00000
76 -9.3685 2.00000
77 -9.2734 2.00000
78 -9.2401 2.00000
79 -9.1695 2.00000
80 -9.0853 2.00000
81 -9.0519 2.00000
82 -9.0064 2.00000
83 -8.9331 2.00000
84 -8.8493 2.00000
85 -8.8142 2.00000
86 -8.7689 2.00000
87 -8.6572 2.00000
88 -8.5405 2.00000
89 -8.3805 2.00000
90 -8.2910 2.00000
91 -8.0375 2.00000
92 -7.9896 2.00000
93 -7.9032 2.00000
94 -7.2781 2.00000
95 -7.0818 2.00000
96 -6.9970 2.00000
97 -6.8562 2.00000
98 -6.7874 2.00000
99 -6.5874 2.00000
100 -6.5514 2.00000
101 -6.5298 2.00000
102 -6.4613 2.00000
103 -6.4188 2.00000
104 -6.3826 2.00000
105 -6.2783 2.00000
106 -6.2574 2.00000
107 -6.1796 2.00000
108 -6.1465 2.00000
109 -6.0967 2.00000
110 -6.0512 2.00000
111 -5.9635 2.00000
112 -5.9151 2.00000
113 -5.8706 2.00000
114 -5.8314 2.00000
115 -5.8199 2.00000
116 -5.7598 2.00000
117 -5.7111 2.00000
118 -5.6879 2.00000
119 -5.6262 2.00000
120 -5.5924 2.00000
121 -5.5155 2.00000
122 -5.5068 2.00000
123 -5.4749 2.00000
124 -5.4694 2.00000
125 -5.4407 2.00000
126 -5.3416 2.00000
127 -5.3060 2.00000
128 -5.2847 2.00000
129 -5.2363 2.00000
130 -5.2016 2.00000
131 -5.1663 2.00000
132 -5.1401 2.00000
133 -5.1138 2.00000
134 -5.0726 2.00000
135 -5.0357 2.00000
136 -5.0071 2.00000
137 -4.9632 2.00000
138 -4.9359 2.00000
139 -4.9205 2.00000
140 -4.8911 2.00000
141 -4.8703 2.00000
142 -4.8200 2.00000
143 -4.7690 2.00000
144 -4.7241 2.00000
145 -4.7021 2.00000
146 -4.6755 2.00000
147 -4.6457 2.00000
148 -4.6374 2.00000
149 -4.5501 2.00000
150 -4.5252 2.00000
151 -4.4074 2.00000
152 -4.3683 2.00000
153 -4.3520 2.00000
154 -4.3131 2.00000
155 -4.2893 2.00000
156 -4.2250 2.00000
157 -4.1757 2.00000
158 -4.1502 2.00000
159 -4.0623 2.00000
160 -4.0493 2.00000
161 -3.9851 2.00000
162 -3.8618 2.00000
163 -3.5862 2.00000
164 -3.4545 2.00000
165 -3.2616 2.00000
166 -3.0437 2.00010
167 -2.8849 2.00502
168 -2.6442 2.06660
169 -2.5653 1.93351
170 3.5007 0.00000
171 3.7943 0.00000
172 4.0371 0.00000
173 4.1811 0.00000
174 4.5583 0.00000
175 4.6496 0.00000
176 4.7419 0.00000
177 4.8032 0.00000
178 4.9419 0.00000
179 5.2148 0.00000
180 5.3064 0.00000
181 5.6298 0.00000
182 5.6579 0.00000
183 5.8150 0.00000
184 6.1496 0.00000
185 6.3438 0.00000
186 6.6397 0.00000
187 6.6545 0.00000
188 6.7466 0.00000
189 6.8954 0.00000
190 7.0025 0.00000
191 7.0774 0.00000
192 7.2159 0.00000
193 7.3335 0.00000
194 7.3519 0.00000
195 7.5365 0.00000
196 7.6883 0.00000
197 7.7519 0.00000
198 7.8774 0.00000
199 7.9098 0.00000
200 7.9647 0.00000
201 8.0193 0.00000
202 8.1668 0.00000
203 8.2617 0.00000
204 8.3576 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3667 2.00000
2 -28.3477 2.00000
3 -28.1391 2.00000
4 -28.0546 2.00000
5 -28.0230 2.00000
6 -27.7915 2.00000
7 -27.6554 2.00000
8 -27.5631 2.00000
9 -27.4511 2.00000
10 -27.3882 2.00000
11 -27.3256 2.00000
12 -27.2258 2.00000
13 -27.1021 2.00000
14 -26.8801 2.00000
15 -26.7339 2.00000
16 -26.6461 2.00000
17 -26.3735 2.00000
18 -26.2304 2.00000
19 -26.2079 2.00000
20 -26.1114 2.00000
21 -26.0364 2.00000
22 -26.0209 2.00000
23 -25.9231 2.00000
24 -25.9109 2.00000
25 -25.8730 2.00000
26 -25.8402 2.00000
27 -25.8229 2.00000
28 -25.7250 2.00000
29 -25.6956 2.00000
30 -25.6629 2.00000
31 -25.6137 2.00000
32 -25.5913 2.00000
33 -25.5496 2.00000
34 -25.3976 2.00000
35 -25.3812 2.00000
36 -24.7542 2.00000
37 -22.8958 2.00000
38 -22.3033 2.00000
39 -15.8265 2.00000
40 -15.7536 2.00000
41 -15.4953 2.00000
42 -15.1991 2.00000
43 -14.8472 2.00000
44 -14.5477 2.00000
45 -14.3298 2.00000
46 -13.8572 2.00000
47 -13.4377 2.00000
48 -13.0418 2.00000
49 -12.6952 2.00000
50 -12.6343 2.00000
51 -12.1975 2.00000
52 -11.7610 2.00000
53 -11.4768 2.00000
54 -11.4136 2.00000
55 -11.1195 2.00000
56 -11.0619 2.00000
57 -10.8187 2.00000
58 -10.6911 2.00000
59 -10.5269 2.00000
60 -10.4431 2.00000
61 -10.3818 2.00000
62 -10.3162 2.00000
63 -10.1439 2.00000
64 -10.1047 2.00000
65 -10.0555 2.00000
66 -9.9152 2.00000
67 -9.8742 2.00000
68 -9.8003 2.00000
69 -9.7711 2.00000
70 -9.7193 2.00000
71 -9.6708 2.00000
72 -9.6397 2.00000
73 -9.5597 2.00000
74 -9.4905 2.00000
75 -9.4171 2.00000
76 -9.3453 2.00000
77 -9.2894 2.00000
78 -9.2322 2.00000
79 -9.2091 2.00000
80 -9.1221 2.00000
81 -9.1040 2.00000
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83 -8.9083 2.00000
84 -8.8538 2.00000
85 -8.8274 2.00000
86 -8.7419 2.00000
87 -8.6439 2.00000
88 -8.5913 2.00000
89 -8.3812 2.00000
90 -8.3009 2.00000
91 -8.0404 2.00000
92 -7.9707 2.00000
93 -7.9059 2.00000
94 -7.2331 2.00000
95 -7.1294 2.00000
96 -7.0308 2.00000
97 -6.8350 2.00000
98 -6.7647 2.00000
99 -6.6168 2.00000
100 -6.5610 2.00000
101 -6.5077 2.00000
102 -6.4556 2.00000
103 -6.4219 2.00000
104 -6.3828 2.00000
105 -6.3185 2.00000
106 -6.2169 2.00000
107 -6.1301 2.00000
108 -6.1180 2.00000
109 -6.0522 2.00000
110 -6.0350 2.00000
111 -5.9968 2.00000
112 -5.9488 2.00000
113 -5.8830 2.00000
114 -5.8281 2.00000
115 -5.7877 2.00000
116 -5.7652 2.00000
117 -5.7103 2.00000
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120 -5.5818 2.00000
121 -5.5590 2.00000
122 -5.5397 2.00000
123 -5.4738 2.00000
124 -5.4547 2.00000
125 -5.4156 2.00000
126 -5.3455 2.00000
127 -5.3036 2.00000
128 -5.2738 2.00000
129 -5.2650 2.00000
130 -5.2126 2.00000
131 -5.1671 2.00000
132 -5.1561 2.00000
133 -5.1205 2.00000
134 -5.0927 2.00000
135 -5.0437 2.00000
136 -5.0112 2.00000
137 -4.9998 2.00000
138 -4.9282 2.00000
139 -4.8892 2.00000
140 -4.8619 2.00000
141 -4.8437 2.00000
142 -4.7817 2.00000
143 -4.7757 2.00000
144 -4.7343 2.00000
145 -4.7002 2.00000
146 -4.6979 2.00000
147 -4.6518 2.00000
148 -4.6112 2.00000
149 -4.5734 2.00000
150 -4.5277 2.00000
151 -4.5029 2.00000
152 -4.3547 2.00000
153 -4.3413 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1281.33968 -2886.40299 -5239.88054 64.98233 382.47651 -183.83190
Hartree 7081.13125 5653.02570 3570.27533 95.56338 217.01722 -181.49618
E(xc) -1775.72702 -1775.50419 -1776.18685 -0.17803 0.80900 -0.05094
Local -10998.91438 -7960.94284 -3554.22153 -163.86500 -544.66021 381.89884
n-local -1554.03536 -1551.30202 -1551.94988 -1.43042 3.90365 1.77044
augment 646.14286 646.78005 650.17217 0.35008 -7.63276 -2.36799
Kinetic 7262.02919 7238.51772 7263.81981 7.80388 -54.95119 -14.63880
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -14.8316304 -29.9470644 -32.0899770 3.2262135 -3.0377783 1.2834631
in kB -32.1699472 -64.9554670 -69.6034647 6.9976877 -6.5889700 2.7838435
external PRESSURE = -55.5762930 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.157E+03 0.404E+03 0.392E+02 -.189E+03 -.451E+03 -.474E+02 0.313E+02 0.472E+02 0.825E+01 0.540E-02 0.174E-02 -.419E-02
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0.291E+03 0.228E+03 -.369E+03 -.329E+03 -.257E+03 0.396E+03 0.373E+02 0.292E+02 -.275E+02 0.300E-02 0.114E-01 -.237E-02
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0.656E+02 -.182E+03 -.474E+03 -.737E+02 0.203E+03 0.525E+03 0.828E+01 -.216E+02 -.504E+02 0.441E-02 0.544E-03 0.464E-02
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0.155E+03 -.185E+03 -.188E+03 -.168E+03 0.219E+03 0.228E+03 0.139E+02 -.339E+02 -.401E+02 0.378E-02 -.833E-02 -.244E-02
0.417E+03 -.847E+02 0.371E+03 -.452E+03 0.957E+02 -.413E+03 0.359E+02 -.110E+02 0.418E+02 -.369E-02 -.103E-01 0.139E-01
0.842E+02 0.185E+03 0.230E+03 -.915E+02 -.224E+03 -.266E+03 0.736E+01 0.391E+02 0.355E+02 0.153E-02 -.154E-01 -.148E-03
0.437E+03 -.169E+03 0.532E+02 -.486E+03 0.187E+03 -.391E+02 0.487E+02 -.172E+02 -.142E+02 -.722E-03 -.446E-02 0.281E-02
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0.702E+02 -.195E+03 0.275E+02 -.774E+02 0.233E+03 0.802E+01 0.713E+01 -.377E+02 -.356E+02 0.121E-02 -.521E-02 -.104E-01
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0.552E+02 0.193E+03 -.254E+03 -.769E+02 -.202E+03 0.291E+03 0.216E+02 0.868E+01 -.362E+02 -.359E-03 0.970E-02 -.575E-02
0.427E+02 0.411E+01 -.339E+02 -.480E+02 -.698E+01 0.351E+02 0.538E+01 0.302E+01 -.970E+00 0.701E-03 0.348E-04 0.553E-03
-.397E+02 -.411E+02 0.126E+02 0.427E+02 0.460E+02 -.154E+02 -.297E+01 -.481E+01 0.269E+01 0.625E-03 0.243E-03 0.703E-03
-----------------------------------------------------------------------------------------------
0.293E+02 -.247E+02 0.150E+02 -.718E-12 0.107E-11 -.118E-11 -.293E+02 0.247E+02 -.150E+02 0.504E-01 0.149E-01 -.752E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37373 5.07964 7.58716 -0.115802 -0.032007 0.092073
2.19133 6.00650 8.09985 0.113692 0.082450 0.164337
2.72260 6.14618 1.50560 0.332715 -0.191816 -0.280948
2.45397 4.17461 5.22690 -0.020160 -0.351677 0.071186
3.53475 4.00198 6.31511 -0.086364 0.477909 0.121520
4.35951 1.67202 6.26431 0.035453 -0.320661 0.062309
0.78176 2.66797 6.74705 0.287506 -0.115523 0.326521
1.24429 3.14668 5.28636 -0.067482 0.184828 0.045227
7.88743 3.62051 8.54309 -0.146258 0.188646 0.005982
8.37801 2.55935 7.40828 0.060565 -0.125852 0.090505
7.34879 6.19516 7.40756 -0.005067 -0.038652 0.110554
7.02432 4.94128 8.32993 0.431383 0.209031 -0.055693
6.61329 6.50762 4.75113 0.140461 -0.138572 0.069248
7.44874 5.82772 5.88318 0.094748 0.027317 0.197557
8.42382 8.21885 3.85401 -0.163330 0.144338 0.236941
6.97556 7.94311 4.33559 -0.169035 0.282360 0.199590
7.69702 0.95363 1.94609 -0.270855 -0.163968 -0.068787
8.56295 0.51629 3.11802 0.091112 0.368210 0.196562
3.69130 4.33530 8.69508 -0.112159 0.075498 -0.012089
4.28021 6.05402 7.33961 0.391768 -0.124426 -0.127878
2.01235 7.06612 7.25961 -0.071329 -0.265143 -0.026285
1.94397 5.04757 1.69681 -0.001757 0.180972 -0.158444
2.30385 7.12593 2.31475 -0.013689 0.181369 0.358099
4.00042 5.83470 1.86316 -0.211312 -0.025305 0.071142
3.03700 3.97982 4.01199 -0.159809 -0.063353 -0.104594
2.03644 5.46023 5.26838 -0.139652 0.170616 -0.124159
4.69422 4.33104 5.70055 0.126522 0.043494 0.121401
4.94155 1.97718 5.09322 0.095398 -0.027049 -0.073232
3.60695 0.56682 6.06893 -0.139791 0.182586 0.047958
5.28421 1.34329 7.18329 0.140511 -0.114244 0.162675
1.29076 1.41863 6.87741 0.044440 0.284670 0.108265
1.42410 3.53313 7.61594 0.036666 -0.302587 0.040383
1.71903 2.04693 4.66186 -0.009567 -0.097711 -0.270652
0.24707 3.70445 4.56392 -0.024110 -0.079405 -0.131273
6.96682 2.87695 0.19495 -0.051944 0.021318 0.107713
8.89808 3.89322 0.37310 0.092072 -0.022570 0.002318
8.47720 1.43316 8.18599 -0.027452 -0.059020 -0.182412
7.45002 2.32453 6.47233 -0.067486 -0.155920 0.001355
6.39258 7.12366 7.62401 -0.002250 0.128521 0.050483
-0.51205 6.75260 7.81050 -0.095404 -0.156375 0.156747
6.85648 5.47605 0.53941 0.149167 -0.099163 -0.035878
5.86513 4.41002 7.92505 -0.221921 0.047384 -0.252044
6.82716 5.69139 3.67665 -0.274803 -0.066953 -0.208098
5.28875 6.54729 5.01813 0.007886 0.086143 0.055702
7.17467 4.49817 5.79168 -0.039108 0.088776 -0.157407
-0.28682 5.98430 5.54734 0.012000 0.009753 -0.087859
0.23710 8.28555 4.92910 -0.096668 0.093879 -0.140203
-0.22885 7.21214 3.04030 0.117343 -0.228719 -0.259610
6.65055 8.78451 5.37320 0.283436 -0.227549 -0.215958
6.13096 8.19532 3.29499 -0.041327 -0.045500 -0.015562
7.53734 -0.07614 1.05716 -0.008640 -0.074528 -0.051259
6.46020 1.39129 2.34195 0.103807 0.099896 -0.068874
0.81658 0.55521 2.65392 0.024613 0.075664 -0.005125
8.38193 1.49056 4.07433 -0.098558 -0.157490 -0.142536
2.70604 6.64215 0.23051 -0.254245 0.017915 -0.182120
3.60147 2.69854 6.80747 -0.133332 -0.045264 0.075319
1.25383 5.48046 8.27336 0.022299 0.156420 0.214727
8.22299 1.78624 1.48068 0.105109 0.007038 -0.125422
-----------------------------------------------------------------------------------
total drift: 0.004669 0.010518 -0.003801
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.8733760137 eV
energy without entropy= -319.9004444308 energy(sigma->0) = -319.88239882
d Force = 0.2219585E-01[-0.520E-02, 0.496E-01] d Energy = 0.2204358E-01 0.152E-03
d Force = 0.2716356E+02[ 0.275E+02, 0.269E+02] d Ewald = 0.2716618E+02-0.262E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1829415E+00 (-0.1242839E+02)
number of electron 337.9999998 magnetization
augmentation part 48.3730587 magnetization
free energy = -0.319690441737E+03 energy without entropy= -0.319716645067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 2) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2426073E+00 (-0.2873034E+00)
number of electron 337.9999998 magnetization
augmentation part 48.3977207 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8839
0.8839
free energy = -0.319933049017E+03 energy without entropy= -0.319960278095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 3) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) : 0.1523893E-02 (-0.4267062E-02)
number of electron 337.9999998 magnetization
augmentation part 48.3784974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5045
1.0168 1.9923
free energy = -0.319931525124E+03 energy without entropy= -0.319958290147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 4) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.4837921E-02 (-0.3910634E-02)
number of electron 337.9999998 magnetization
augmentation part 48.3696097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2877
2.3117 0.8819 0.6695
free energy = -0.319936363045E+03 energy without entropy= -0.319963050570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.3054215E-04 (-0.7241009E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3712107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2898
2.4412 0.8925 0.9128 0.9128
free energy = -0.319936332503E+03 energy without entropy= -0.319963000035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.5995994E-03 (-0.3532707E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3716891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2864
2.4373 1.0291 1.0291 0.9682 0.9682
free energy = -0.319935732904E+03 energy without entropy= -0.319962473478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.5870570E-05 (-0.6986384E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3738906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.4589 0.9962 0.9962 1.1550 1.1550 0.8231
free energy = -0.319935727033E+03 energy without entropy= -0.319962485482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 81( 8) ---------------------------------------
eigenvalue-minimisations : 2838
total energy-change (2. order) : 0.1981156E-05 (-0.2431134E-05)
number of electron 337.9999998 magnetization
augmentation part 48.3738906 magnetization
free energy = -0.319935725052E+03 energy without entropy= -0.319962482359E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4930 2 -57.7374 3 -60.5537 4 -58.7283 5 -58.5764
6 -60.8302 7 -59.1466 8 -59.0101 9 -59.1825 10 -59.1963
11 -59.1108 12 -59.0616 13 -58.8450 14 -59.0200 15 -58.6058
16 -58.7351 17 -57.5077 18 -58.2206 19 -81.4254 20 -81.4176
21 -81.0505 22 -81.5606 23 -81.3754 24 -81.2329 25 -81.5853
26 -81.8061 27 -81.6473 28 -81.7185 29 -81.4262 30 -81.5359
31 -81.8902 32 -82.3805 33 -81.6797 34 -81.9128 35 -81.8148
36 -82.1669 37 -81.7465 38 -82.0595 39 -81.8643 40 -82.0343
41 -81.7559 42 -81.9024 43 -81.6167 44 -81.6828 45 -82.0574
46 -81.9949 47 -81.4531 48 -81.5146 49 -81.7234 50 -81.6153
51 -80.8114 52 -80.7191 53 -81.2646 54 -81.4001 55 -77.2805
56 -77.6712 57 -38.3769 58 -37.8400
E-fermi : -2.4228 XC(G=0): -7.9636 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4099 2.00000
2 -28.3011 2.00000
3 -28.1533 2.00000
4 -28.0153 2.00000
5 -28.0072 2.00000
6 -27.7945 2.00000
7 -27.6759 2.00000
8 -27.5832 2.00000
9 -27.4542 2.00000
10 -27.3909 2.00000
11 -27.2713 2.00000
12 -27.2297 2.00000
13 -27.0454 2.00000
14 -26.9097 2.00000
15 -26.7054 2.00000
16 -26.6207 2.00000
17 -26.4189 2.00000
18 -26.2273 2.00000
19 -26.2069 2.00000
20 -26.1106 2.00000
21 -26.0378 2.00000
22 -26.0173 2.00000
23 -25.9378 2.00000
24 -25.9371 2.00000
25 -25.8810 2.00000
26 -25.8433 2.00000
27 -25.7949 2.00000
28 -25.7069 2.00000
29 -25.6782 2.00000
30 -25.6352 2.00000
31 -25.6236 2.00000
32 -25.5614 2.00000
33 -25.5468 2.00000
34 -25.4407 2.00000
35 -25.3727 2.00000
36 -24.7703 2.00000
37 -22.7954 2.00000
38 -22.2901 2.00000
39 -15.8493 2.00000
40 -15.7358 2.00000
41 -15.4934 2.00000
42 -15.2115 2.00000
43 -14.8656 2.00000
44 -14.5360 2.00000
45 -14.2941 2.00000
46 -13.8841 2.00000
47 -13.4392 2.00000
48 -13.0068 2.00000
49 -12.7255 2.00000
50 -12.5879 2.00000
51 -12.2167 2.00000
52 -11.7917 2.00000
53 -11.5246 2.00000
54 -11.3387 2.00000
55 -11.1257 2.00000
56 -11.0522 2.00000
57 -10.8369 2.00000
58 -10.6512 2.00000
59 -10.5218 2.00000
60 -10.4819 2.00000
61 -10.3179 2.00000
62 -10.2359 2.00000
63 -10.1691 2.00000
64 -10.1195 2.00000
65 -10.0663 2.00000
66 -9.9043 2.00000
67 -9.8785 2.00000
68 -9.8057 2.00000
69 -9.7716 2.00000
70 -9.7541 2.00000
71 -9.6854 2.00000
72 -9.6281 2.00000
73 -9.5536 2.00000
74 -9.4965 2.00000
75 -9.4628 2.00000
76 -9.3711 2.00000
77 -9.2780 2.00000
78 -9.2450 2.00000
79 -9.1675 2.00000
80 -9.0802 2.00000
81 -9.0519 2.00000
82 -9.0082 2.00000
83 -8.9316 2.00000
84 -8.8486 2.00000
85 -8.8238 2.00000
86 -8.7591 2.00000
87 -8.6573 2.00000
88 -8.5233 2.00000
89 -8.3719 2.00000
90 -8.2828 2.00000
91 -8.0338 2.00000
92 -7.9963 2.00000
93 -7.8980 2.00000
94 -7.2884 2.00000
95 -7.0822 2.00000
96 -6.9881 2.00000
97 -6.8587 2.00000
98 -6.7876 2.00000
99 -6.5937 2.00000
100 -6.5553 2.00000
101 -6.5364 2.00000
102 -6.4648 2.00000
103 -6.4191 2.00000
104 -6.3892 2.00000
105 -6.2674 2.00000
106 -6.2591 2.00000
107 -6.1806 2.00000
108 -6.1307 2.00000
109 -6.0849 2.00000
110 -6.0568 2.00000
111 -5.9714 2.00000
112 -5.9092 2.00000
113 -5.8744 2.00000
114 -5.8342 2.00000
115 -5.8163 2.00000
116 -5.7529 2.00000
117 -5.7181 2.00000
118 -5.6954 2.00000
119 -5.6260 2.00000
120 -5.5848 2.00000
121 -5.5204 2.00000
122 -5.4984 2.00000
123 -5.4882 2.00000
124 -5.4564 2.00000
125 -5.4381 2.00000
126 -5.3430 2.00000
127 -5.3049 2.00000
128 -5.2739 2.00000
129 -5.2414 2.00000
130 -5.2011 2.00000
131 -5.1613 2.00000
132 -5.1428 2.00000
133 -5.1136 2.00000
134 -5.0696 2.00000
135 -5.0346 2.00000
136 -5.0178 2.00000
137 -4.9619 2.00000
138 -4.9387 2.00000
139 -4.9139 2.00000
140 -4.8844 2.00000
141 -4.8607 2.00000
142 -4.8176 2.00000
143 -4.7795 2.00000
144 -4.7221 2.00000
145 -4.7053 2.00000
146 -4.6710 2.00000
147 -4.6493 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.210 13.578 0.001 0.005 0.009 -0.003 -0.016 -0.028
13.578 18.056 0.001 0.007 0.012 -0.004 -0.021 -0.037
0.001 0.001 -4.376 0.008 -0.006 8.579 -0.016 0.012
0.005 0.007 0.008 -4.375 -0.001 -0.016 8.577 0.002
0.009 0.012 -0.006 -0.001 -4.371 0.012 0.002 8.568
-0.003 -0.004 8.579 -0.016 0.012 -18.956 0.032 -0.024
-0.016 -0.021 -0.016 8.577 0.002 0.032 -18.953 -0.005
-0.028 -0.037 0.012 0.002 8.568 -0.024 -0.005 -18.936
total augmentation occupancy for first ion, spin component: 1
6.876 -3.167 0.178 0.298 0.344 0.034 0.062 0.078
-3.167 1.694 -0.121 -0.264 -0.353 -0.021 -0.041 -0.055
0.178 -0.121 1.418 0.078 -0.085 0.134 -0.013 0.006
0.298 -0.264 0.078 1.364 -0.066 -0.013 0.122 -0.006
0.344 -0.353 -0.085 -0.066 1.416 0.006 -0.006 0.115
0.034 -0.021 0.134 -0.013 0.006 0.016 -0.004 0.002
0.062 -0.041 -0.013 0.122 -0.006 -0.004 0.014 -0.001
0.078 -0.055 0.006 -0.006 0.115 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1284.16181 -2929.57959 -5228.20166 66.99150 389.92262 -170.45347
Hartree 7073.32914 5618.62314 3578.79927 96.48526 223.44529 -177.86373
E(xc) -1775.61685 -1775.44229 -1776.08134 -0.17543 0.80999 -0.00967
Local -10987.77351 -7884.40670 -3574.45360 -166.57400 -558.50569 366.51452
n-local -1553.80588 -1551.04744 -1552.03143 -1.39575 4.00005 1.54043
augment 646.05059 646.78656 650.18106 0.32403 -7.65669 -2.40412
Kinetic 7260.40780 7238.80878 7263.63044 7.41623 -55.52543 -15.16035
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -15.6890181 -30.3760344 -32.2757552 3.0718523 -3.5098585 2.1636053
in kB -34.0296292 -65.8859071 -70.0064195 6.6628767 -7.6129165 4.6928804
external PRESSURE = -56.6406519 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.918E+02 -.119E+02 -.242E+02 -.102E+03 0.109E+02 0.187E+02 0.959E+01 0.110E+01 0.560E+01 0.697E-03 -.890E-03 0.416E-03
0.845E+02 -.238E+02 -.834E+02 -.886E+02 0.136E+02 0.832E+02 0.416E+01 0.102E+02 0.371E+00 -.658E-03 -.113E-02 0.646E-03
-.190E+02 -.708E+02 -.266E+02 0.190E+02 0.708E+02 0.246E+02 0.379E-01 -.139E-01 0.161E+01 0.599E-03 -.799E-02 -.255E-02
-.106E+01 0.251E+02 0.617E+02 0.537E+00 -.318E+02 -.545E+02 0.506E+00 0.659E+01 -.715E+01 0.147E-03 -.694E-03 0.106E-02
0.584E+02 -.726E+01 -.189E+02 -.659E+02 0.124E+02 0.205E+02 0.753E+01 -.497E+01 -.142E+01 0.145E-02 -.721E-03 0.130E-02
0.292E+02 0.998E+02 -.236E+02 -.299E+02 -.989E+02 0.236E+02 0.547E+00 -.106E+01 -.310E-01 0.121E-02 -.570E-03 -.902E-03
0.405E+02 0.419E+02 0.453E+01 -.485E+02 -.394E+02 -.117E+02 0.805E+01 -.253E+01 0.723E+01 -.148E-02 -.240E-03 0.177E-02
-.185E+02 0.120E+02 0.267E+02 0.224E+02 -.847E+01 -.188E+02 -.389E+01 -.370E+01 -.791E+01 -.250E-02 0.208E-03 0.208E-02
-.347E+02 -.711E+01 -.332E+02 0.338E+02 0.102E+02 0.232E+02 0.768E+00 -.317E+01 0.998E+01 -.292E-03 0.210E-03 -.104E-02
-.468E+02 -.182E+01 -.563E+02 0.524E+02 0.989E+01 0.577E+02 -.538E+01 -.813E+01 -.117E+01 -.150E-02 -.104E-02 -.140E-02
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-.802E+02 -.410E+02 -.878E+02 0.889E+02 0.417E+02 0.827E+02 -.854E+01 -.655E+00 0.502E+01 0.113E-02 -.284E-03 -.564E-03
0.152E+02 -.440E+02 0.490E+02 -.858E+01 0.489E+02 -.448E+02 -.655E+01 -.500E+01 -.417E+01 0.962E-03 -.146E-03 0.100E-02
0.429E+02 -.922E+02 -.112E+01 -.496E+02 0.999E+02 0.378E+01 0.682E+01 -.767E+01 -.258E+01 -.877E-03 -.472E-03 0.782E-03
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0.126E+02 -.524E+01 0.513E+02 -.549E+01 -.123E+01 -.513E+02 -.729E+01 0.645E+01 0.780E-01 -.218E-02 0.103E-02 0.252E-02
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-.743E+01 -.158E+01 0.125E+03 -.924E-01 -.426E+01 -.129E+03 0.770E+01 0.601E+01 0.433E+01 -.508E-02 -.360E-03 0.231E-02
-.294E+02 0.299E+03 -.467E+03 0.424E+02 -.329E+03 0.510E+03 -.131E+02 0.300E+02 -.427E+02 -.264E-02 -.445E-02 0.856E-02
-.530E+02 -.412E+03 -.582E+02 0.895E+02 0.452E+03 0.487E+02 -.363E+02 -.405E+02 0.943E+01 0.725E-02 -.109E-02 0.765E-02
0.931E+01 -.424E+03 0.478E+02 -.171E+02 0.467E+03 -.814E+02 0.773E+01 -.432E+02 0.335E+02 -.573E-02 -.575E-02 0.205E-02
0.160E+03 0.274E+03 -.102E+03 -.192E+03 -.318E+03 0.112E+03 0.315E+02 0.442E+02 -.980E+01 0.450E-02 0.121E-01 -.121E-02
-.384E+02 -.380E+03 -.131E+03 0.211E+02 0.423E+03 0.165E+03 0.174E+02 -.430E+02 -.340E+02 0.125E-01 0.860E-02 0.113E-02
-.316E+03 0.263E+01 -.130E+03 0.368E+03 -.159E+02 0.145E+03 -.522E+02 0.132E+02 -.141E+02 0.116E-01 -.670E-02 -.646E-03
-.176E+03 0.101E+03 0.533E+03 0.201E+03 -.108E+03 -.583E+03 -.249E+02 0.675E+01 0.497E+02 0.724E-02 0.199E-03 0.275E-02
-.740E-01 -.370E+03 0.180E+03 -.173E+02 0.424E+03 -.181E+03 0.173E+02 -.533E+02 0.685E+00 -.434E-02 -.448E-02 0.335E-02
-.151E+03 -.146E+02 0.292E+03 0.199E+03 0.282E+02 -.318E+03 -.479E+02 -.136E+02 0.260E+02 0.566E-02 0.403E-02 0.509E-02
-.786E+02 0.809E+02 0.487E+03 0.104E+03 -.690E+02 -.538E+03 -.252E+02 -.120E+02 0.514E+02 0.102E-01 0.241E-02 0.278E-02
0.161E+03 0.404E+03 0.389E+02 -.192E+03 -.451E+03 -.472E+02 0.315E+02 0.471E+02 0.838E+01 0.101E-01 0.816E-02 0.609E-02
-.576E+02 0.262E+03 -.403E+03 0.967E+02 -.276E+03 0.443E+03 -.389E+02 0.144E+02 -.397E+02 0.134E-01 0.117E-02 0.430E-02
-.165E+03 0.458E+03 -.200E+03 0.187E+03 -.512E+03 0.206E+03 -.217E+02 0.536E+02 -.555E+01 -.275E-02 -.950E-03 0.425E-02
-.103E+03 -.113E+01 -.346E+03 0.126E+03 0.296E+02 0.381E+03 -.230E+02 -.286E+02 -.344E+02 -.197E-02 -.508E-02 0.280E-02
-.200E+03 0.324E+03 0.365E+03 0.219E+03 -.369E+03 -.392E+03 -.183E+02 0.459E+02 0.268E+02 -.341E-02 -.333E-02 0.448E-02
0.162E+03 -.666E+02 0.401E+03 -.204E+03 0.892E+02 -.432E+03 0.424E+02 -.226E+02 0.314E+02 -.124E-02 -.536E-02 0.734E-02
0.288E+03 0.225E+03 -.369E+03 -.326E+03 -.254E+03 0.396E+03 0.372E+02 0.292E+02 -.272E+02 0.118E-02 0.298E-02 -.194E-02
-.244E+03 -.133E+02 -.410E+03 0.284E+03 0.237E+02 0.447E+03 -.402E+02 -.104E+02 -.366E+02 0.410E-03 0.153E-02 -.205E-02
-.841E+02 0.406E+03 -.270E+03 0.866E+02 -.452E+03 0.299E+03 -.261E+01 0.461E+02 -.288E+02 -.384E-02 0.148E-02 -.775E-02
0.166E+03 0.187E+03 0.164E+03 -.207E+03 -.198E+03 -.205E+03 0.408E+02 0.116E+02 0.414E+02 0.637E-02 -.101E-02 -.606E-03
0.218E+03 -.421E+03 -.239E+03 -.258E+03 0.461E+03 0.249E+03 0.403E+02 -.401E+02 -.100E+02 0.376E-02 -.157E-02 -.595E-02
-.251E+03 -.298E+03 -.270E+03 0.297E+03 0.323E+03 0.286E+03 -.462E+02 -.255E+02 -.158E+02 -.254E-02 -.202E-02 -.582E-02
0.640E+02 -.181E+03 -.474E+03 -.721E+02 0.202E+03 0.525E+03 0.820E+01 -.216E+02 -.505E+02 0.213E-02 -.139E-02 -.877E-03
0.191E+03 0.141E+03 -.168E+03 -.239E+03 -.164E+03 0.154E+03 0.489E+02 0.228E+02 0.144E+02 -.800E-03 -.384E-02 -.238E-02
0.591E+02 0.255E+03 0.469E+03 -.530E+02 -.288E+03 -.513E+03 -.641E+01 0.332E+02 0.440E+02 -.131E-01 -.262E-02 0.319E-02
0.399E+03 -.157E+03 0.129E+03 -.455E+03 0.158E+03 -.118E+03 0.558E+02 -.140E+01 -.111E+02 0.139E-03 0.542E-02 0.105E-01
0.618E+02 0.243E+03 0.194E+03 -.734E+02 -.297E+03 -.201E+03 0.115E+02 0.539E+02 0.696E+01 0.123E-02 -.935E-03 -.342E-02
-.279E+03 -.894E+02 0.112E+03 0.333E+03 0.958E+02 -.127E+03 -.542E+02 -.639E+01 0.145E+02 -.571E-02 0.110E-02 0.231E-03
-.344E+03 -.523E+02 -.183E+03 0.380E+03 0.544E+02 0.224E+03 -.356E+02 -.196E+01 -.414E+02 -.104E-01 0.838E-03 -.356E-02
-.156E+03 0.208E+03 0.339E+03 0.173E+03 -.249E+03 -.372E+03 -.174E+02 0.410E+02 0.331E+02 -.837E-02 -.976E-02 -.927E-02
0.148E+03 -.191E+03 -.192E+03 -.162E+03 0.225E+03 0.233E+03 0.134E+02 -.341E+02 -.412E+02 0.681E-02 -.195E-02 0.597E-02
0.417E+03 -.882E+02 0.367E+03 -.453E+03 0.992E+02 -.408E+03 0.364E+02 -.110E+02 0.412E+02 -.211E-02 0.169E-02 0.106E-01
0.857E+02 0.183E+03 0.223E+03 -.931E+02 -.222E+03 -.259E+03 0.736E+01 0.390E+02 0.355E+02 -.956E-02 -.957E-02 -.161E-01
0.438E+03 -.170E+03 0.494E+02 -.487E+03 0.188E+03 -.350E+02 0.487E+02 -.176E+02 -.144E+02 -.189E-02 -.897E-03 -.356E-02
-.472E+03 -.617E+02 0.300E+03 0.523E+03 0.633E+02 -.317E+03 -.506E+02 -.143E+01 0.174E+02 -.133E-01 -.178E-02 -.232E-02
0.676E+02 -.204E+03 0.255E+02 -.748E+02 0.242E+03 0.103E+02 0.720E+01 -.383E+02 -.358E+02 -.123E-01 -.510E-02 -.706E-02
-.433E+02 -.365E+03 -.633E+02 0.580E+02 0.404E+03 0.529E+02 -.148E+02 -.388E+02 0.105E+02 0.396E-02 -.347E-02 -.514E-02
0.553E+02 0.194E+03 -.250E+03 -.773E+02 -.203E+03 0.285E+03 0.220E+02 0.881E+01 -.355E+02 0.622E-03 0.170E-02 0.127E-02
0.426E+02 0.445E+01 -.347E+02 -.478E+02 -.728E+01 0.359E+02 0.532E+01 0.301E+01 -.109E+01 -.482E-03 -.465E-03 0.337E-03
-.397E+02 -.405E+02 0.118E+02 0.427E+02 0.452E+02 -.145E+02 -.295E+01 -.477E+01 0.268E+01 -.113E-02 0.162E-04 -.600E-03
-----------------------------------------------------------------------------------------------
0.282E+02 -.238E+02 0.168E+02 -.774E-12 0.291E-12 0.124E-11 -.282E+02 0.239E+02 -.168E+02 -.143E-01 -.402E-01 0.239E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37391 5.07687 7.60041 -0.093024 0.094682 0.073458
2.19036 6.00296 8.11195 0.121267 -0.008678 0.162606
2.74014 6.16320 1.51099 0.089437 -0.036430 -0.301706
2.45776 4.16903 5.23177 -0.013572 -0.098095 0.056717
3.53554 4.01498 6.32444 0.012729 0.192711 0.147235
4.37364 1.67697 6.27238 -0.176727 -0.174884 0.011884
0.79334 2.66244 6.75701 0.036532 0.003432 0.104920
1.24964 3.14469 5.29187 0.075092 -0.204042 0.024711
7.88728 3.62945 8.54488 -0.079621 -0.083545 -0.063026
8.38118 2.56064 7.40667 0.224192 -0.060399 0.239645
7.35212 6.19320 7.40307 -0.125652 -0.046041 0.095884
7.02983 4.94568 8.32742 0.073860 0.036831 -0.042856
6.60393 6.50985 4.75612 0.099908 -0.134013 0.075246
7.44751 5.82738 5.88080 0.135590 0.028888 0.089258
8.41312 8.21795 3.83860 0.089947 -0.166890 0.007994
6.97267 7.94617 4.34053 -0.170107 -0.017459 0.018854
7.67989 0.93643 1.92244 -0.126610 -0.045703 -0.185857
8.54868 0.51142 3.09526 0.179301 0.166584 0.112189
3.68145 4.32858 8.70925 -0.063052 0.086970 -0.069397
4.28661 6.05409 7.35960 0.215146 -0.228538 -0.068512
2.00059 7.05031 7.26240 -0.083353 -0.186963 -0.065890
1.94325 5.07820 1.70987 0.020660 0.194430 -0.106734
2.33481 7.15996 2.31789 0.086510 -0.012671 0.193039
4.01047 5.83552 1.86286 -0.156514 -0.004081 0.092794
3.05106 3.97717 4.02143 -0.207097 -0.083262 -0.087967
2.02814 5.45634 5.26835 -0.079210 0.036413 -0.153543
4.69668 4.34624 5.71274 0.055924 0.010712 0.111605
4.94946 1.98278 5.09738 0.149887 -0.016211 -0.010776
3.61887 0.57413 6.07582 -0.116499 0.128617 0.071569
5.29588 1.35078 7.19243 0.150256 -0.089758 0.135376
1.29466 1.41709 6.88828 0.154073 0.086629 0.102235
1.42781 3.52423 7.62168 0.175620 -0.133527 0.205196
1.71747 2.03486 4.66027 -0.053368 0.119723 -0.123432
0.25341 3.69473 4.57260 -0.148305 0.013216 -0.186683
6.96565 2.88252 0.19575 0.001486 0.078840 0.083192
8.90043 3.89328 0.37468 0.061374 0.020926 0.004177
8.47536 1.43329 8.18250 -0.055948 -0.063585 -0.104763
7.46404 2.32597 6.46914 -0.255160 -0.168677 -0.187554
6.39254 7.12022 7.61791 0.055849 0.143843 0.067407
-0.51027 6.74739 7.80378 -0.031538 -0.094460 0.186860
6.86367 5.48024 0.53716 0.118294 -0.079086 -0.081458
5.86125 4.40485 7.92417 0.143081 0.218196 -0.138854
6.79462 5.69135 3.67952 -0.255043 -0.029957 -0.182057
5.28087 6.56160 5.04148 0.102834 0.103467 0.019529
7.17780 4.49874 5.78419 -0.050896 0.035839 -0.125652
-0.28899 5.98855 5.53707 -0.041477 0.020240 -0.074821
0.23845 8.28594 4.90150 -0.095392 0.099032 -0.110023
-0.23506 7.20060 3.01689 -0.106321 0.099262 0.021149
6.66673 8.77586 5.38225 0.236720 -0.012438 -0.047597
6.11416 8.20088 3.31197 -0.060031 0.016706 -0.065640
7.51802 -0.09391 1.03277 -0.015358 -0.039846 0.033967
6.44848 1.37950 2.32179 0.022749 0.082075 -0.078498
0.80640 0.54585 2.63332 -0.082996 0.116011 0.002667
8.36524 1.48718 4.04235 -0.074178 -0.025125 -0.039023
2.71643 6.64874 0.22838 -0.203667 0.074054 0.039876
3.60343 2.70296 6.81166 -0.011316 -0.045636 0.039074
1.25504 5.47511 8.30540 0.089464 0.168723 0.171847
8.20800 1.77043 1.45476 0.054252 -0.087051 -0.099843
-----------------------------------------------------------------------------------
total drift: -0.007241 0.004510 0.006525
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.9357250520 eV
energy without entropy= -319.9624823593 energy(sigma->0) = -319.94464415
d Force = 0.6221386E-01[ 0.365E-01, 0.879E-01] d Energy = 0.6234904E-01-0.135E-03
d Force = 0.3431747E+02[ 0.345E+02, 0.341E+02] d Ewald = 0.3431956E+02-0.209E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.062349 1 .order -0.062214 -0.087945 -0.036482
(g-gl).g = 0.198E+00 g.g = 0.206E+00 gl.gl = 0.239E+00
g(Force) = 0.206E+00 g(Stress)= 0.000E+00 ortho =-0.126E-01
gamma = 0.82675
trial = 0.45029
opt step = 0.76950 (harmonic = 0.76950) maximal distance =0.05815006
next E = -319.948521 (d E = -0.07515)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1066738E+00 (-0.6246906E+01)
number of electron 338.0000000 magnetization
augmentation part 48.3679374 magnetization
free energy = -0.319829053259E+03 energy without entropy= -0.319855181001E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 2) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.1174834E+00 (-0.1400744E+00)
number of electron 337.9999999 magnetization
augmentation part 48.3818159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8985
0.8985
free energy = -0.319946536619E+03 energy without entropy= -0.319973461723E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 3) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) : 0.2672528E-03 (-0.2031481E-02)
number of electron 337.9999999 magnetization
augmentation part 48.3714988 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5317
1.0205 2.0429
free energy = -0.319946269366E+03 energy without entropy= -0.319972801677E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 4) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) :-0.2791070E-02 (-0.1911395E-02)
number of electron 337.9999999 magnetization
augmentation part 48.3668914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.3255 0.9041 0.6394
free energy = -0.319949060436E+03 energy without entropy= -0.319975688681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.6798341E-04 (-0.3617032E-03)
number of electron 337.9999999 magnetization
augmentation part 48.3676887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2688
2.4329 0.8946 0.8738 0.8738
free energy = -0.319948992453E+03 energy without entropy= -0.319975514994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.3010058E-03 (-0.1565111E-03)
number of electron 337.9999999 magnetization
augmentation part 48.3679584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2543
2.4421 0.9387 0.9387 0.9760 0.9760
free energy = -0.319948691447E+03 energy without entropy= -0.319975285968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.1284602E-04 (-0.3417121E-04)
number of electron 337.9999999 magnetization
augmentation part 48.3689732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
2.4635 0.9459 0.9459 1.2590 1.1612 0.7717
free energy = -0.319948678601E+03 energy without entropy= -0.319975237221E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 82( 8) ---------------------------------------
eigenvalue-minimisations : 2352
total energy-change (2. order) : 0.1533117E-05 (-0.1540766E-05)
number of electron 337.9999999 magnetization
augmentation part 48.3689732 magnetization
free energy = -0.319948677068E+03 energy without entropy= -0.319975262456E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.210 13.578 0.001 0.005 0.009 -0.003 -0.016 -0.028
13.578 18.056 0.001 0.007 0.012 -0.004 -0.021 -0.037
0.001 0.001 -4.376 0.008 -0.006 8.578 -0.016 0.012
0.005 0.007 0.008 -4.375 -0.001 -0.016 8.576 0.002
0.009 0.012 -0.006 -0.001 -4.371 0.012 0.002 8.568
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-0.016 -0.021 -0.016 8.576 0.002 0.031 -18.952 -0.005
-0.028 -0.037 0.012 0.002 8.568 -0.024 -0.005 -18.936
total augmentation occupancy for first ion, spin component: 1
6.855 -3.152 0.164 0.293 0.334 0.032 0.061 0.076
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0.164 -0.112 1.415 0.080 -0.089 0.133 -0.013 0.005
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0.061 -0.041 -0.013 0.122 -0.006 -0.004 0.014 -0.001
0.076 -0.053 0.005 -0.006 0.115 0.002 -0.001 0.012
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1285.97191 -2960.01640 -5220.51386 68.67845 395.23625 -160.40619
Hartree 7067.90982 5594.46047 3584.32239 97.32766 228.00665 -174.81095
E(xc) -1775.52913 -1775.38920 -1775.99695 -0.17340 0.81039 0.01963
Local -10980.15716 -7830.52954 -3587.66893 -168.94199 -568.34082 354.56740
n-local -1553.62574 -1550.84667 -1552.07566 -1.36982 4.06886 1.37479
augment 645.97805 646.79121 650.18345 0.30319 -7.67489 -2.42844
Kinetic 7259.23146 7239.00938 7263.47884 7.12193 -55.93275 -15.53394
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.2831029 -30.6392384 -32.3892076 2.9460303 -3.8263053 2.7822845
in kB -35.3182047 -66.4567990 -70.2524987 6.3899678 -8.2992926 6.0348016
external PRESSURE = -57.3425008 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.274E+02 -.233E+02 0.180E+02 0.128E-12 -.497E-12 0.510E-12 -.274E+02 0.233E+02 -.180E+02 -.151E-01 -.223E-01 0.273E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37404 5.07490 7.60981 -0.078318 0.184297 0.064523
2.18968 6.00045 8.12052 0.123439 -0.071148 0.165829
2.75257 6.17526 1.51481 -0.084907 0.071616 -0.316891
2.46044 4.16508 5.23522 -0.007111 0.081482 0.045035
3.53609 4.02420 6.33106 0.082180 -0.004714 0.161288
4.38366 1.68048 6.27810 -0.327698 -0.074285 -0.025052
0.80155 2.65851 6.76407 -0.147468 0.088249 -0.057602
1.25343 3.14329 5.29578 0.174953 -0.473073 0.014957
7.88718 3.63579 8.54615 -0.031354 -0.276878 -0.109590
8.38342 2.56155 7.40552 0.344604 -0.014263 0.347549
7.35448 6.19180 7.39988 -0.211301 -0.051083 0.084543
7.03374 4.94880 8.32565 -0.166467 -0.078150 -0.027146
6.59729 6.51143 4.75965 0.065578 -0.134138 0.076664
7.44664 5.82713 5.87911 0.164060 0.029391 0.009966
8.40553 8.21732 3.82767 0.259320 -0.369921 -0.139108
6.97062 7.94833 4.34403 -0.174720 -0.230982 -0.116255
7.66775 0.92424 1.90568 -0.024815 0.035683 -0.267085
8.53856 0.50796 3.07912 0.241395 0.020901 0.050647
3.67446 4.32382 8.71929 -0.028348 0.096777 -0.110836
4.29115 6.05413 7.37377 0.091614 -0.302271 -0.028821
1.99225 7.03909 7.26438 -0.091825 -0.137265 -0.088976
1.94274 5.09992 1.71912 0.044926 0.211541 -0.072840
2.35675 7.18408 2.32011 0.154842 -0.155452 0.073881
4.01759 5.83610 1.86264 -0.119699 0.011409 0.109023
3.06103 3.97529 4.02812 -0.241632 -0.095303 -0.073493
2.02226 5.45357 5.26833 -0.034424 -0.058398 -0.173776
4.69842 4.35701 5.72137 0.004551 -0.012414 0.104568
4.95507 1.98675 5.10033 0.188699 -0.008420 0.034877
3.62732 0.57931 6.08070 -0.099814 0.091024 0.088491
5.30415 1.35610 7.19891 0.158905 -0.073679 0.118119
1.29742 1.41600 6.89599 0.233127 -0.060108 0.099756
1.43044 3.51792 7.62575 0.277446 -0.009378 0.327377
1.71637 2.02630 4.65914 -0.080792 0.266151 -0.023092
0.25791 3.68784 4.57875 -0.239746 0.079456 -0.226860
6.96482 2.88647 0.19632 0.038710 0.119103 0.067797
8.90209 3.89333 0.37581 0.038807 0.051597 0.005039
8.47407 1.43339 8.18003 -0.076370 -0.067898 -0.049571
7.47398 2.32699 6.46688 -0.388921 -0.179161 -0.325749
6.39252 7.11778 7.61358 0.096997 0.154749 0.080178
-0.50901 6.74369 7.79901 0.014488 -0.049698 0.208356
6.86876 5.48321 0.53558 0.096439 -0.064960 -0.113167
5.85851 4.40118 7.92355 0.388234 0.332361 -0.063895
6.77155 5.69133 3.68156 -0.240313 0.001711 -0.155269
5.27527 6.57175 5.05803 0.178635 0.115602 -0.012882
7.18001 4.49914 5.77888 -0.059401 -0.001566 -0.104339
-0.29053 5.99156 5.52979 -0.081620 0.028483 -0.064252
0.23940 8.28621 4.88194 -0.095732 0.101990 -0.089053
-0.23946 7.19241 3.00029 -0.254846 0.313243 0.204776
6.67820 8.76973 5.38866 0.206730 0.141023 0.074800
6.10225 8.20482 3.32401 -0.068135 0.061020 -0.096206
7.50432 -0.10651 1.01549 -0.021769 -0.016509 0.089911
6.44018 1.37114 2.30749 -0.035505 0.069472 -0.084680
0.79918 0.53922 2.61871 -0.161558 0.145664 0.007968
8.35341 1.48478 4.01968 -0.059040 0.071268 0.034882
2.72380 6.65341 0.22686 -0.169178 0.114845 0.194077
3.60482 2.70610 6.81463 0.074768 -0.047299 0.014783
1.25591 5.47131 8.32812 0.141674 0.181625 0.139320
8.19737 1.75922 1.43639 0.017710 -0.153320 -0.082495
-----------------------------------------------------------------------------------
total drift: -0.000541 0.001337 0.001327
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -319.9486770679 eV
energy without entropy= -319.9752624562 energy(sigma->0) = -319.95753886
d Force = 0.1314013E-01[ 0.418E-03, 0.259E-01] d Energy = 0.1295202E-01 0.188E-03
d Force = 0.2455808E+02[ 0.247E+02, 0.245E+02] d Ewald = 0.2455893E+02-0.844E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1759241E+00 (-0.1258936E+02)
number of electron 337.9999991 magnetization
augmentation part 48.3700948 magnetization
free energy = -0.319772754506E+03 energy without entropy= -0.319797652373E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.2422473E+00 (-0.2936294E+00)
number of electron 337.9999991 magnetization
augmentation part 48.3941441 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
0.8543
free energy = -0.320015001772E+03 energy without entropy= -0.320042524648E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) : 0.3814562E-02 (-0.4987785E-02)
number of electron 337.9999991 magnetization
augmentation part 48.3751169 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
1.0037 1.6751
free energy = -0.320011187210E+03 energy without entropy= -0.320037004475E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 4) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.2855166E-02 (-0.2731782E-02)
number of electron 337.9999991 magnetization
augmentation part 48.3660051 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2897
2.2890 0.7901 0.7901
free energy = -0.320014042376E+03 energy without entropy= -0.320040026595E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 5) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.1501981E-02 (-0.5577217E-03)
number of electron 337.9999991 magnetization
augmentation part 48.3668897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.4075 0.9556 0.9556 0.7640
free energy = -0.320015544357E+03 energy without entropy= -0.320040898753E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.4232592E-03 (-0.2359603E-03)
number of electron 337.9999991 magnetization
augmentation part 48.3676231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1801
2.4658 1.0077 1.0077 0.8212 0.5981
free energy = -0.320015121098E+03 energy without entropy= -0.320041070954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.5940165E-06 (-0.5308655E-04)
number of electron 337.9999991 magnetization
augmentation part 48.3681656 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2428
2.4596 1.3826 0.9660 0.9660 1.1004 0.5825
free energy = -0.320015121692E+03 energy without entropy= -0.320040843095E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 83( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.8484938E-05 (-0.7930431E-05)
number of electron 337.9999991 magnetization
augmentation part 48.3681656 magnetization
free energy = -0.320015113207E+03 energy without entropy= -0.320040989546E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4772 2 -57.7120 3 -60.5166 4 -58.7198 5 -58.5626
6 -60.8103 7 -59.1687 8 -59.0084 9 -59.2170 10 -59.1931
11 -59.1273 12 -59.0939 13 -58.8155 14 -59.0207 15 -58.6003
16 -58.7325 17 -57.5586 18 -58.2420 19 -81.4231 20 -81.3709
21 -81.0185 22 -81.5320 23 -81.2240 24 -81.2632 25 -81.5814
26 -81.7312 27 -81.6366 28 -81.6591 29 -81.5098 30 -81.4784
31 -81.9206 32 -82.3964 33 -81.7064 34 -81.8394 35 -81.8641
36 -82.1533 37 -81.8311 38 -81.9244 39 -81.8800 40 -82.0393
41 -81.8061 42 -81.8904 43 -81.5985 44 -81.6420 45 -82.0285
46 -82.0101 47 -81.4972 48 -81.5093 49 -81.7751 50 -81.6134
51 -80.9217 52 -80.7943 53 -81.3045 54 -81.4585 55 -77.2698
56 -77.5790 57 -38.3353 58 -37.8966
E-fermi : -2.4267 XC(G=0): -7.9669 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -28.2611 2.00000
3 -28.1675 2.00000
4 -28.0096 2.00000
5 -27.9577 2.00000
6 -27.7589 2.00000
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14 -26.9167 2.00000
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18 -26.2913 2.00000
19 -26.2211 2.00000
20 -26.1360 2.00000
21 -26.0295 2.00000
22 -25.9952 2.00000
23 -25.9268 2.00000
24 -25.8926 2.00000
25 -25.8608 2.00000
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27 -25.8160 2.00000
28 -25.6858 2.00000
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31 -25.5943 2.00000
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114 -5.8168 2.00000
115 -5.8001 2.00000
116 -5.7272 2.00000
117 -5.7170 2.00000
118 -5.6834 2.00000
119 -5.6193 2.00000
120 -5.5988 2.00000
121 -5.5265 2.00000
122 -5.5130 2.00000
123 -5.4830 2.00000
124 -5.4451 2.00000
125 -5.4358 2.00000
126 -5.3695 2.00000
127 -5.3119 2.00000
128 -5.2729 2.00000
129 -5.2324 2.00000
130 -5.2085 2.00000
131 -5.1582 2.00000
132 -5.1429 2.00000
133 -5.1045 2.00000
134 -5.0741 2.00000
135 -5.0367 2.00000
136 -5.0146 2.00000
137 -4.9448 2.00000
138 -4.9371 2.00000
139 -4.9025 2.00000
140 -4.8798 2.00000
141 -4.8477 2.00000
142 -4.8206 2.00000
143 -4.7746 2.00000
144 -4.7365 2.00000
145 -4.7028 2.00000
146 -4.6832 2.00000
147 -4.6552 2.00000
148 -4.6399 2.00000
149 -4.5867 2.00000
150 -4.5435 2.00000
151 -4.3969 2.00000
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154 -4.3000 2.00000
155 -4.2847 2.00000
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158 -4.1410 2.00000
159 -4.0973 2.00000
160 -4.0510 2.00000
161 -3.9605 2.00000
162 -3.8532 2.00000
163 -3.5694 2.00000
164 -3.4681 2.00000
165 -3.2607 2.00000
166 -3.0526 2.00009
167 -2.8795 2.00622
168 -2.6174 2.03924
169 -2.5788 1.95858
170 3.4983 0.00000
171 3.7720 0.00000
172 4.0600 0.00000
173 4.1748 0.00000
174 4.5015 0.00000
175 4.5926 0.00000
176 4.7601 0.00000
177 4.8299 0.00000
178 4.9529 0.00000
179 5.2017 0.00000
180 5.3015 0.00000
181 5.6279 0.00000
182 5.6983 0.00000
183 5.8248 0.00000
184 6.1710 0.00000
185 6.3005 0.00000
186 6.5951 0.00000
187 6.6626 0.00000
188 6.7470 0.00000
189 6.8942 0.00000
190 6.9562 0.00000
191 7.0897 0.00000
192 7.2195 0.00000
193 7.3210 0.00000
194 7.3476 0.00000
195 7.5217 0.00000
196 7.6960 0.00000
197 7.7326 0.00000
198 7.8427 0.00000
199 7.9082 0.00000
200 7.9490 0.00000
201 7.9979 0.00000
202 8.1951 0.00000
203 8.3101 0.00000
204 8.3399 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3673 2.00000
2 -28.2960 2.00000
3 -28.1710 2.00000
4 -28.0189 2.00000
5 -27.9554 2.00000
6 -27.7533 2.00000
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8 -27.5904 2.00000
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10 -27.3620 2.00000
11 -27.3209 2.00000
12 -27.1581 2.00000
13 -27.0221 2.00000
14 -26.9147 2.00000
15 -26.7572 2.00000
16 -26.5854 2.00000
17 -26.4153 2.00000
18 -26.2929 2.00000
19 -26.2286 2.00000
20 -26.1403 2.00000
21 -26.0430 2.00000
22 -25.9834 2.00000
23 -25.9329 2.00000
24 -25.8801 2.00000
25 -25.8636 2.00000
26 -25.8435 2.00000
27 -25.8172 2.00000
28 -25.6845 2.00000
29 -25.6591 2.00000
30 -25.6236 2.00000
31 -25.5935 2.00000
32 -25.5914 2.00000
33 -25.5439 2.00000
34 -25.4334 2.00000
35 -25.3853 2.00000
36 -24.8694 2.00000
37 -22.6607 2.00000
38 -22.3395 2.00000
39 -15.8440 2.00000
40 -15.7349 2.00000
41 -15.5024 2.00000
42 -15.1907 2.00000
43 -14.8565 2.00000
44 -14.5469 2.00000
45 -14.3182 2.00000
46 -13.8615 2.00000
47 -13.4406 2.00000
48 -13.0259 2.00000
49 -12.6670 2.00000
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51 -12.1795 2.00000
52 -11.7740 2.00000
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60 -10.4375 2.00000
61 -10.3768 2.00000
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133 -5.1278 2.00000
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139 -4.8886 2.00000
140 -4.8702 2.00000
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149 -4.5840 2.00000
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160 -4.0124 2.00000
161 -3.9897 2.00000
162 -3.8163 2.00000
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164 -3.4542 2.00000
165 -3.2874 2.00000
166 -3.0520 2.00009
167 -2.8830 2.00581
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169 -2.5864 1.97935
170 3.5357 0.00000
171 3.7660 0.00000
172 3.9725 0.00000
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174 4.4612 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1308.19217 -2992.96482 -5196.95306 82.27495 413.23728 -156.91672
Hartree 7048.32463 5563.50505 3604.05455 105.58989 239.05788 -169.50061
E(xc) -1775.51018 -1775.37513 -1775.96968 -0.16152 0.84069 0.01247
Local -10939.05996 -7766.48613 -3630.50859 -189.78036 -596.36231 345.08134
n-local -1553.62115 -1551.02820 -1551.93993 -1.41585 3.99930 1.69668
augment 646.04447 646.88597 650.05582 0.19399 -7.71592 -2.49994
Kinetic 7259.38155 7239.75197 7262.20038 6.47526 -57.05949 -15.80261
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7513072 -29.8297961 -33.1790035 3.1763658 -4.0025730 2.0706189
in kB -36.3337444 -64.7011109 -71.9655736 6.8895676 -8.6816188 4.4911921
external PRESSURE = -57.6668096 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.827E+02 0.404E+03 -.266E+03 0.845E+02 -.451E+03 0.295E+03 -.191E+01 0.470E+02 -.285E+02 0.147E-01 0.180E-02 -.801E-02
0.157E+03 0.183E+03 0.168E+03 -.197E+03 -.195E+03 -.209E+03 0.394E+02 0.114E+02 0.406E+02 0.638E-02 0.457E-02 0.108E-01
0.215E+03 -.420E+03 -.237E+03 -.255E+03 0.461E+03 0.247E+03 0.403E+02 -.402E+02 -.987E+01 -.946E-02 -.971E-02 0.645E-02
-.255E+03 -.296E+03 -.264E+03 0.301E+03 0.321E+03 0.280E+03 -.464E+02 -.252E+02 -.157E+02 0.185E-01 -.649E-02 0.641E-02
0.609E+02 -.179E+03 -.476E+03 -.686E+02 0.201E+03 0.527E+03 0.779E+01 -.217E+02 -.508E+02 -.218E-02 0.156E-03 -.114E-01
0.188E+03 0.144E+03 -.168E+03 -.237E+03 -.167E+03 0.154E+03 0.486E+02 0.228E+02 0.144E+02 -.164E-01 0.984E-02 0.227E-02
0.626E+02 0.254E+03 0.467E+03 -.584E+02 -.287E+03 -.512E+03 -.437E+01 0.331E+02 0.442E+02 -.137E-01 -.308E-02 -.223E-02
0.401E+03 -.163E+03 0.120E+03 -.456E+03 0.166E+03 -.108E+03 0.553E+02 -.248E+01 -.121E+02 -.136E-01 -.135E-02 0.215E-01
0.566E+02 0.247E+03 0.199E+03 -.681E+02 -.301E+03 -.207E+03 0.114E+02 0.540E+02 0.750E+01 -.709E-03 0.544E-02 0.114E-01
-.282E+03 -.884E+02 0.120E+03 0.336E+03 0.950E+02 -.135E+03 -.543E+02 -.655E+01 0.152E+02 0.947E-02 -.162E-02 0.128E-01
-.352E+03 -.533E+02 -.180E+03 0.389E+03 0.560E+02 0.222E+03 -.365E+02 -.258E+01 -.413E+02 0.186E-01 -.530E-02 0.129E-01
-.152E+03 0.213E+03 0.334E+03 0.169E+03 -.254E+03 -.366E+03 -.172E+02 0.408E+02 0.331E+02 0.890E-02 -.188E-01 -.172E-01
0.136E+03 -.197E+03 -.197E+03 -.148E+03 0.232E+03 0.239E+03 0.119E+02 -.342E+02 -.424E+02 -.144E-02 -.734E-02 0.177E-01
0.416E+03 -.952E+02 0.359E+03 -.454E+03 0.107E+03 -.399E+03 0.372E+02 -.113E+02 0.403E+02 -.191E-01 -.885E-02 0.214E-02
0.881E+02 0.181E+03 0.212E+03 -.956E+02 -.221E+03 -.248E+03 0.744E+01 0.395E+02 0.355E+02 -.268E-02 -.264E-01 -.355E-01
0.438E+03 -.170E+03 0.419E+02 -.487E+03 0.188E+03 -.270E+02 0.486E+02 -.181E+02 -.151E+02 -.285E-01 0.844E-02 -.115E-01
-.471E+03 -.681E+02 0.293E+03 0.522E+03 0.694E+02 -.311E+03 -.510E+02 -.112E+01 0.174E+02 0.279E-01 -.102E-02 -.160E-01
0.643E+02 -.217E+03 0.226E+02 -.721E+02 0.256E+03 0.135E+02 0.779E+01 -.392E+02 -.360E+02 0.901E-02 0.978E-02 0.711E-02
-.415E+02 -.368E+03 -.589E+02 0.561E+02 0.407E+03 0.475E+02 -.146E+02 -.390E+02 0.115E+02 -.805E-03 -.972E-02 -.156E-01
0.550E+02 0.194E+03 -.242E+03 -.773E+02 -.202E+03 0.277E+03 0.224E+02 0.869E+01 -.346E+02 -.608E-02 0.107E-01 0.963E-02
0.429E+02 0.498E+01 -.357E+02 -.480E+02 -.783E+01 0.370E+02 0.528E+01 0.296E+01 -.128E+01 0.546E-02 0.225E-02 0.611E-03
-.398E+02 -.397E+02 0.106E+02 0.428E+02 0.443E+02 -.134E+02 -.298E+01 -.476E+01 0.266E+01 0.304E-02 0.357E-02 -.422E-02
-----------------------------------------------------------------------------------------------
0.273E+02 -.254E+02 0.186E+02 -.853E-13 -.881E-12 0.302E-12 -.273E+02 0.253E+02 -.187E+02 0.450E-01 0.351E-01 0.133E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37228 5.07682 7.62407 -0.042792 0.110208 0.006826
2.19182 5.99531 8.13618 0.063940 0.003389 0.019833
2.76720 6.19329 1.51209 -0.190692 0.190321 0.002157
2.46387 4.16178 5.24099 0.000417 0.165481 0.039445
3.53888 4.03649 6.34398 0.032450 -0.207186 0.017315
4.38903 1.68336 6.28519 0.001223 0.159207 0.045322
0.80895 2.65542 6.77215 -0.019614 0.049495 -0.000517
1.26287 3.12966 5.30142 -0.146457 -0.093296 -0.104696
7.88626 3.63747 8.54514 0.180886 -0.253153 -0.036100
8.39500 2.56243 7.41261 -0.259580 -0.135360 -0.177787
7.35242 6.18865 7.39769 -0.026394 0.029998 0.046786
7.03488 4.95107 8.32258 -0.044907 -0.104662 -0.056496
6.58999 6.51024 4.76631 -0.036656 -0.015121 -0.061142
7.44954 5.82753 5.87708 -0.018722 -0.050376 -0.096012
8.40174 8.20730 3.80950 -0.064798 -0.048079 -0.115154
6.96353 7.94552 4.34585 0.069314 -0.219556 -0.188469
7.65078 0.90871 1.87648 0.077717 0.011872 0.037892
8.53093 0.50382 3.05865 -0.076500 -0.141822 -0.074625
3.66436 4.31981 8.73007 0.067973 0.040473 -0.031499
4.29954 6.04670 7.39215 0.000461 -0.195928 0.015693
1.97874 7.02059 7.26484 -0.057254 -0.101411 -0.037172
1.94316 5.13441 1.72978 -0.035367 0.088051 -0.050562
2.39015 7.21272 2.32493 0.166658 -0.214153 -0.044807
4.02422 5.83716 1.86506 -0.012913 0.003520 0.058432
3.06846 3.97040 4.03531 -0.236137 -0.104560 -0.020645
2.01349 5.44841 5.26400 0.003022 -0.150171 -0.162866
4.70087 4.37121 5.73559 -0.031655 -0.032495 0.088354
4.96731 1.99189 5.10516 0.104401 -0.050990 0.182788
3.63622 0.58855 6.08947 -0.154956 -0.071713 0.067742
5.31924 1.36142 7.21057 -0.091023 -0.022134 -0.076500
1.30692 1.41303 6.90884 0.187366 -0.085161 0.068253
1.44085 3.50919 7.63935 0.222974 0.009091 0.230659
1.71289 2.02138 4.65705 -0.014345 0.099911 -0.016135
0.25802 3.68053 4.58140 -0.002752 -0.034525 -0.018681
6.96467 2.89474 0.19877 0.033206 0.069147 0.048669
8.90529 3.89467 0.37744 -0.059981 0.046398 -0.052439
8.47042 1.43183 8.17547 -0.044291 -0.107425 0.044738
7.47772 2.32392 6.45575 0.085314 -0.014550 0.088928
6.39489 7.11834 7.60975 0.089335 0.151648 0.094740
-0.50695 6.73748 7.79776 -0.031484 -0.061600 0.187606
6.87801 5.48560 0.53063 0.046479 -0.025658 -0.013378
5.86444 4.40449 7.92113 0.205664 0.241393 -0.059946
6.73452 5.69134 3.68045 -0.173485 0.033401 -0.047381
5.27217 6.58829 5.08000 0.143072 0.069373 0.028383
7.18153 4.49964 5.76914 -0.028023 -0.018406 -0.043691
-0.29463 5.99631 5.51839 0.011320 0.058129 -0.041283
0.23831 8.28911 4.85339 0.063801 0.038908 0.076812
-0.25172 7.18916 2.98302 -0.182072 0.112483 0.093241
6.69878 8.76496 5.39915 0.170774 0.148850 0.039113
6.08453 8.21164 3.33783 -0.058156 0.075546 -0.055324
7.48534 -0.12389 0.99444 -0.046656 -0.046476 0.060403
6.42811 1.36161 2.28614 -0.037466 0.043251 -0.145597
0.78545 0.53390 2.59923 0.001477 0.199888 -0.040909
8.33601 1.48332 3.99002 -0.008271 0.110881 0.079003
2.72953 6.66255 0.22963 -0.082464 0.238551 0.115644
3.60854 2.70914 6.81900 0.121024 -0.013146 0.022409
1.26058 5.47070 8.36216 0.139192 0.122723 0.115652
8.18350 1.74032 1.40960 0.026400 -0.102474 -0.153022
-----------------------------------------------------------------------------------
total drift: -0.002220 -0.003248 -0.004361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.0151132067 eV
energy without entropy= -320.0409895457 energy(sigma->0) = -320.02373865
d Force = 0.6733517E-01[ 0.353E-01, 0.994E-01] d Energy = 0.6643614E-01 0.899E-03
d Force = 0.3160740E+02[ 0.319E+02, 0.313E+02] d Ewald = 0.3160799E+02-0.589E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066436 1 .order -0.067335 -0.099399 -0.035271
(g-gl).g = 0.172E+00 g.g = 0.192E+00 gl.gl = 0.206E+00
g(Force) = 0.192E+00 g(Stress)= 0.000E+00 ortho = 0.131E-02
gamma = 0.83620
trial = 0.51413
opt step = 0.84209 (harmonic = 0.79691) maximal distance =0.05649556
next E = -320.026130 (d E = -0.07745)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.8625115E-01 (-0.5124842E+01)
number of electron 337.9999999 magnetization
augmentation part 48.3685486 magnetization
free energy = -0.319928870542E+03 energy without entropy= -0.319953979065E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 2) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.9494407E-01 (-0.1169749E+00)
number of electron 337.9999999 magnetization
augmentation part 48.3796698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
0.8486
free energy = -0.320023814614E+03 energy without entropy= -0.320051192688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 3) ---------------------------------------
eigenvalue-minimisations : 3927
total energy-change (2. order) : 0.1144887E-02 (-0.3085503E-02)
number of electron 337.9999999 magnetization
augmentation part 48.3712087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0122
1.0122 1.0122
free energy = -0.320022669727E+03 energy without entropy= -0.320047887526E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 4) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.5163637E-03 (-0.1206165E-02)
number of electron 337.9999999 magnetization
augmentation part 48.3687717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
2.3284 0.9319 0.5126
free energy = -0.320023186091E+03 energy without entropy= -0.320049398827E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 5) ---------------------------------------
eigenvalue-minimisations : 3513
total energy-change (2. order) :-0.1350680E-02 (-0.5598093E-03)
number of electron 337.9999999 magnetization
augmentation part 48.3672237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0846
2.3612 0.7372 0.7372 0.5026
free energy = -0.320024536770E+03 energy without entropy= -0.320049910510E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 6) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1268226E-03 (-0.8779239E-04)
number of electron 337.9999999 magnetization
augmentation part 48.3676436 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.4622 1.0630 1.0630 0.4980 0.8146
free energy = -0.320024409948E+03 energy without entropy= -0.320049892766E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 7) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.7336403E-04 (-0.7884818E-04)
number of electron 337.9999999 magnetization
augmentation part 48.3680746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1282
2.4652 0.4990 0.9357 0.9357 0.9668 0.9668
free energy = -0.320024336584E+03 energy without entropy= -0.320049883714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 84( 8) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) :-0.6321570E-06 (-0.8321920E-05)
number of electron 337.9999999 magnetization
augmentation part 48.3680746 magnetization
free energy = -0.320024337216E+03 energy without entropy= -0.320049874168E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4680 2 -57.6965 3 -60.4906 4 -58.7137 5 -58.5538
6 -60.7980 7 -59.1873 8 -59.0150 9 -59.2347 10 -59.1999
11 -59.1263 12 -59.1079 13 -58.8019 14 -59.0210 15 -58.6064
16 -58.7227 17 -57.5887 18 -58.2566 19 -81.4181 20 -81.3609
21 -80.9934 22 -81.5132 23 -81.1511 24 -81.2480 25 -81.5737
26 -81.7053 27 -81.6301 28 -81.6197 29 -81.5649 30 -81.4190
31 -81.9282 32 -82.3911 33 -81.7655 34 -81.7707 35 -81.9004
36 -82.1374 37 -81.8892 38 -81.8185 39 -81.8902 40 -82.0222
41 -81.8240 42 -81.9133 43 -81.5828 44 -81.6264 45 -82.0042
46 -82.0265 47 -81.5200 48 -81.5569 49 -81.7682 50 -81.6138
51 -80.9845 52 -80.8249 53 -81.3507 54 -81.4764 55 -77.2717
56 -77.5490 57 -38.3183 58 -37.9508
E-fermi : -2.4263 XC(G=0): -7.9680 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3957 2.00000
2 -28.2398 2.00000
3 -28.1647 2.00000
4 -28.0186 2.00000
5 -27.9327 2.00000
6 -27.7476 2.00000
7 -27.6733 2.00000
8 -27.5821 2.00000
9 -27.4296 2.00000
10 -27.3561 2.00000
11 -27.2915 2.00000
12 -27.1910 2.00000
13 -27.0113 2.00000
14 -26.9090 2.00000
15 -26.8052 2.00000
16 -26.5767 2.00000
17 -26.3939 2.00000
18 -26.3331 2.00000
19 -26.2242 2.00000
20 -26.1512 2.00000
21 -26.0201 2.00000
22 -25.9734 2.00000
23 -25.9106 2.00000
24 -25.8812 2.00000
25 -25.8669 2.00000
26 -25.8312 2.00000
27 -25.7963 2.00000
28 -25.6695 2.00000
29 -25.6607 2.00000
30 -25.6299 2.00000
31 -25.5958 2.00000
32 -25.5760 2.00000
33 -25.5297 2.00000
34 -25.4835 2.00000
35 -25.3248 2.00000
36 -24.9177 2.00000
37 -22.6171 2.00000
38 -22.3774 2.00000
39 -15.8534 2.00000
40 -15.7089 2.00000
41 -15.4937 2.00000
42 -15.2102 2.00000
43 -14.8573 2.00000
44 -14.5567 2.00000
45 -14.3018 2.00000
46 -13.8862 2.00000
47 -13.4376 2.00000
48 -12.9993 2.00000
49 -12.6932 2.00000
50 -12.5947 2.00000
51 -12.2103 2.00000
52 -11.7959 2.00000
53 -11.5070 2.00000
54 -11.3112 2.00000
55 -11.1165 2.00000
56 -11.0518 2.00000
57 -10.7909 2.00000
58 -10.6681 2.00000
59 -10.5075 2.00000
60 -10.4855 2.00000
61 -10.3065 2.00000
62 -10.2134 2.00000
63 -10.1495 2.00000
64 -10.0994 2.00000
65 -10.0630 2.00000
66 -9.9090 2.00000
67 -9.8614 2.00000
68 -9.7843 2.00000
69 -9.7537 2.00000
70 -9.7477 2.00000
71 -9.6440 2.00000
72 -9.5834 2.00000
73 -9.5397 2.00000
74 -9.5067 2.00000
75 -9.4284 2.00000
76 -9.3571 2.00000
77 -9.2803 2.00000
78 -9.2470 2.00000
79 -9.1864 2.00000
80 -9.0796 2.00000
81 -9.0440 2.00000
82 -8.9907 2.00000
83 -8.9475 2.00000
84 -8.8650 2.00000
85 -8.8465 2.00000
86 -8.7524 2.00000
87 -8.6629 2.00000
88 -8.4931 2.00000
89 -8.4403 2.00000
90 -8.2629 2.00000
91 -8.1508 2.00000
92 -7.9866 2.00000
93 -7.9605 2.00000
94 -7.2655 2.00000
95 -7.0764 2.00000
96 -6.9576 2.00000
97 -6.8318 2.00000
98 -6.7903 2.00000
99 -6.5806 2.00000
100 -6.5655 2.00000
101 -6.5150 2.00000
102 -6.4648 2.00000
103 -6.4103 2.00000
104 -6.3182 2.00000
105 -6.2533 2.00000
106 -6.2351 2.00000
107 -6.1785 2.00000
108 -6.1035 2.00000
109 -6.0682 2.00000
110 -6.0295 2.00000
111 -5.9595 2.00000
112 -5.8977 2.00000
113 -5.8621 2.00000
114 -5.8148 2.00000
115 -5.7810 2.00000
116 -5.7206 2.00000
117 -5.7126 2.00000
118 -5.6699 2.00000
119 -5.6194 2.00000
120 -5.6033 2.00000
121 -5.5336 2.00000
122 -5.5236 2.00000
123 -5.4723 2.00000
124 -5.4482 2.00000
125 -5.4320 2.00000
126 -5.3944 2.00000
127 -5.3065 2.00000
128 -5.2796 2.00000
129 -5.2246 2.00000
130 -5.2151 2.00000
131 -5.1607 2.00000
132 -5.1385 2.00000
133 -5.0960 2.00000
134 -5.0817 2.00000
135 -5.0349 2.00000
136 -5.0032 2.00000
137 -4.9383 2.00000
138 -4.9311 2.00000
139 -4.8990 2.00000
140 -4.8803 2.00000
141 -4.8430 2.00000
142 -4.8161 2.00000
143 -4.7631 2.00000
144 -4.7452 2.00000
145 -4.7034 2.00000
146 -4.6953 2.00000
147 -4.6598 2.00000
148 -4.6461 2.00000
149 -4.6042 2.00000
150 -4.5474 2.00000
151 -4.4186 2.00000
152 -4.3892 2.00000
153 -4.3594 2.00000
154 -4.2930 2.00000
155 -4.2749 2.00000
156 -4.2411 2.00000
157 -4.1779 2.00000
158 -4.1577 2.00000
159 -4.0802 2.00000
160 -4.0468 2.00000
161 -3.9503 2.00000
162 -3.8507 2.00000
163 -3.5658 2.00000
164 -3.4702 2.00000
165 -3.2710 2.00000
166 -3.0485 2.00010
167 -2.8725 2.00706
168 -2.6063 2.02273
169 -2.5841 1.97436
170 3.4794 0.00000
171 3.7459 0.00000
172 4.0602 0.00000
173 4.1790 0.00000
174 4.4949 0.00000
175 4.5932 0.00000
176 4.7619 0.00000
177 4.8377 0.00000
178 4.9738 0.00000
179 5.2084 0.00000
180 5.3063 0.00000
181 5.6177 0.00000
182 5.6985 0.00000
183 5.8223 0.00000
184 6.1782 0.00000
185 6.3019 0.00000
186 6.5864 0.00000
187 6.6540 0.00000
188 6.7574 0.00000
189 6.8875 0.00000
190 6.9521 0.00000
191 7.0943 0.00000
192 7.2092 0.00000
193 7.3050 0.00000
194 7.3546 0.00000
195 7.5127 0.00000
196 7.6800 0.00000
197 7.7236 0.00000
198 7.8324 0.00000
199 7.9036 0.00000
200 7.9351 0.00000
201 7.9955 0.00000
202 8.2169 0.00000
203 8.3094 0.00000
204 8.3353 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3710 2.00000
2 -28.2706 2.00000
3 -28.1663 2.00000
4 -28.0270 2.00000
5 -27.9313 2.00000
6 -27.7428 2.00000
7 -27.6614 2.00000
8 -27.5848 2.00000
9 -27.4258 2.00000
10 -27.3639 2.00000
11 -27.3262 2.00000
12 -27.1539 2.00000
13 -27.0181 2.00000
14 -26.9067 2.00000
15 -26.8058 2.00000
16 -26.5744 2.00000
17 -26.3911 2.00000
18 -26.3344 2.00000
19 -26.2310 2.00000
20 -26.1572 2.00000
21 -26.0314 2.00000
22 -25.9620 2.00000
23 -25.9194 2.00000
24 -25.8731 2.00000
25 -25.8646 2.00000
26 -25.8344 2.00000
27 -25.7963 2.00000
28 -25.6677 2.00000
29 -25.6592 2.00000
30 -25.6327 2.00000
31 -25.5959 2.00000
32 -25.5760 2.00000
33 -25.5375 2.00000
34 -25.4846 2.00000
35 -25.3262 2.00000
36 -24.9187 2.00000
37 -22.6177 2.00000
38 -22.3778 2.00000
39 -15.8444 2.00000
40 -15.7248 2.00000
41 -15.4997 2.00000
42 -15.1924 2.00000
43 -14.8508 2.00000
44 -14.5585 2.00000
45 -14.3228 2.00000
46 -13.8618 2.00000
47 -13.4388 2.00000
48 -13.0254 2.00000
49 -12.6630 2.00000
50 -12.6390 2.00000
51 -12.1747 2.00000
52 -11.7723 2.00000
53 -11.4637 2.00000
54 -11.3881 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.209 13.577 0.001 0.005 0.009 -0.002 -0.016 -0.028
13.577 18.055 0.001 0.007 0.012 -0.003 -0.021 -0.037
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0.005 0.007 0.008 -4.373 -0.001 -0.016 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.369 0.012 0.002 8.565
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1321.94584 -3013.91336 -5182.68410 91.13455 424.83939 -154.17737
Hartree 7036.51014 5543.53359 3615.90526 110.87624 246.37177 -165.76884
E(xc) -1775.49281 -1775.36258 -1775.94870 -0.15357 0.85996 0.00802
Local -10913.99563 -7725.48247 -3656.36880 -203.21409 -614.72446 338.22837
n-local -1553.62282 -1551.11092 -1551.82764 -1.43730 3.93214 1.90039
augment 646.08216 646.93143 649.96482 0.11888 -7.73354 -2.55011
Kinetic 7259.44632 7240.14721 7261.32615 6.02206 -57.71531 -15.99543
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1369641 -29.3755971 -33.7515115 3.3467629 -4.1700455 1.6450309
in kB -37.1702377 -63.7159489 -73.2073489 7.2591606 -9.0448683 3.5680876
external PRESSURE = -58.0311785 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.431E+02 0.517E+01 -.360E+02 -.483E+02 -.803E+01 0.374E+02 0.529E+01 0.295E+01 -.135E+01 0.538E-03 0.896E-04 0.813E-03
-.399E+02 -.393E+02 0.102E+02 0.430E+02 0.440E+02 -.130E+02 -.301E+01 -.476E+01 0.265E+01 -.887E-04 -.123E-02 -.124E-02
-----------------------------------------------------------------------------------------------
0.272E+02 -.266E+02 0.191E+02 -.355E-12 0.355E-12 0.343E-12 -.272E+02 0.266E+02 -.191E+02 0.315E-01 -.219E-01 0.456E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37115 5.07805 7.63317 -0.026705 0.064622 -0.032884
2.19318 5.99202 8.14618 0.024235 0.042143 -0.075871
2.77654 6.20479 1.51036 -0.254329 0.263913 0.202221
2.46607 4.15967 5.24467 0.006873 0.218366 0.037571
3.54066 4.04434 6.35222 -0.002995 -0.331165 -0.074715
4.39245 1.68520 6.28971 0.207230 0.318457 0.088378
0.81366 2.65345 6.77731 0.061797 0.023934 0.035036
1.26890 3.12097 5.30501 -0.342496 0.150847 -0.169633
7.88568 3.63853 8.54450 0.315517 -0.238675 0.008621
8.40238 2.56299 7.41712 -0.615779 -0.202493 -0.487016
7.35111 6.18665 7.39629 0.091727 0.083814 0.021520
7.03560 4.95252 8.32063 0.034280 -0.122634 -0.075167
6.58533 6.50948 4.77056 -0.109946 0.053348 -0.152657
7.45139 5.82779 5.87579 -0.137644 -0.103238 -0.163425
8.39933 8.20090 3.79792 -0.269351 0.145663 -0.090304
6.95901 7.94373 4.34702 0.208668 -0.204659 -0.232304
7.63995 0.89880 1.85786 0.120334 -0.004368 0.218921
8.52606 0.50119 3.04559 -0.266553 -0.230161 -0.145205
3.65791 4.31725 8.73695 0.128231 0.004858 0.018866
4.30488 6.04195 7.40387 -0.057643 -0.124729 0.045781
1.97012 7.00879 7.26513 -0.033068 -0.079830 0.000701
1.94343 5.15642 1.73657 -0.085034 0.017621 -0.035002
2.41145 7.23098 2.32801 0.171429 -0.258087 -0.119938
4.02845 5.83784 1.86660 0.047865 0.000037 0.026301
3.07321 3.96727 4.03990 -0.232517 -0.108748 0.011778
2.00789 5.44511 5.26123 0.028513 -0.208740 -0.156373
4.70244 4.38026 5.74467 -0.054497 -0.045856 0.076331
4.97512 1.99517 5.10825 0.051544 -0.078614 0.273474
3.64190 0.59444 6.09507 -0.193626 -0.184585 0.052394
5.32886 1.36482 7.21800 -0.244023 0.006059 -0.194860
1.31299 1.41114 6.91704 0.156974 -0.100063 0.047604
1.44750 3.50362 7.64803 0.187569 0.020948 0.168465
1.71066 2.01824 4.65572 0.030347 -0.010986 -0.015153
0.25809 3.67587 4.58309 0.137565 -0.101740 0.105703
6.96457 2.90001 0.20033 0.030233 0.036182 0.036742
8.90734 3.89553 0.37849 -0.121336 0.043155 -0.087594
8.46810 1.43084 8.17256 -0.022323 -0.133963 0.104363
7.48010 2.32197 6.44866 0.357168 0.082209 0.327251
6.39641 7.11869 7.60730 0.084301 0.149215 0.104466
-0.50564 6.73351 7.79696 -0.061201 -0.068134 0.175188
6.88392 5.48713 0.52747 0.015600 0.000081 0.051399
5.86822 4.40660 7.91958 0.089294 0.180630 -0.058045
6.71090 5.69135 3.67975 -0.127614 0.059827 0.029892
5.27020 6.59883 5.09401 0.130860 0.037601 0.050261
7.18250 4.49996 5.76292 -0.007388 -0.028511 -0.006221
-0.29725 5.99935 5.51112 0.072481 0.077047 -0.026629
0.23762 8.29096 4.83517 0.164227 -0.000754 0.181366
-0.25953 7.18708 2.97200 -0.136300 -0.014054 0.022402
6.71190 8.76193 5.40585 0.148286 0.147225 0.005038
6.07322 8.21600 3.34665 -0.045806 0.083839 -0.024819
7.47323 -0.13498 0.98101 -0.058991 -0.060567 0.049089
6.42041 1.35553 2.27252 -0.032945 0.024829 -0.182642
0.77669 0.53051 2.58680 0.107938 0.231914 -0.071382
8.32491 1.48239 3.97110 0.024452 0.131946 0.107827
2.73319 6.66838 0.23140 -0.028414 0.315485 0.063486
3.61092 2.71109 6.82179 0.151571 0.004970 0.028101
1.26357 5.47031 8.38388 0.144952 0.091547 0.098455
8.17465 1.72826 1.39251 0.036462 -0.066975 -0.197151
-----------------------------------------------------------------------------------
total drift: -0.004164 0.003470 0.004018
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.0243372158 eV
energy without entropy= -320.0498741676 energy(sigma->0) = -320.03284953
d Force = 0.9517483E-02[-0.346E-02, 0.225E-01] d Energy = 0.9224009E-02 0.293E-03
d Force = 0.2043300E+02[ 0.205E+02, 0.203E+02] d Ewald = 0.2043326E+02-0.263E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2149630E+00 (-0.1384715E+02)
number of electron 338.0000004 magnetization
augmentation part 48.3757297 magnetization
free energy = -0.319809373619E+03 energy without entropy= -0.319835273248E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 2) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) :-0.2673969E+00 (-0.3136119E+00)
number of electron 338.0000004 magnetization
augmentation part 48.3974549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8806
0.8806
free energy = -0.320076770550E+03 energy without entropy= -0.320103687449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.9454610E-03 (-0.4450940E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3779891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4898
1.0149 1.9646
free energy = -0.320075825089E+03 energy without entropy= -0.320102216490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 4) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.4908845E-02 (-0.3768458E-02)
number of electron 338.0000004 magnetization
augmentation part 48.3708183 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2763
2.3048 0.9159 0.6083
free energy = -0.320080733935E+03 energy without entropy= -0.320108005862E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 5) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) : 0.1535342E-03 (-0.8716241E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3710565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.3590 0.8619 0.5946 0.5946
free energy = -0.320080580400E+03 energy without entropy= -0.320106778743E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 6) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4476540E-03 (-0.1715277E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3713784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1489
2.4593 0.9728 0.9728 0.8160 0.5238
free energy = -0.320080132746E+03 energy without entropy= -0.320106607191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 7) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.2095143E-03 (-0.1442425E-03)
number of electron 338.0000004 magnetization
augmentation part 48.3726006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.4701 1.0370 1.0370 0.9351 0.9351 0.5102
free energy = -0.320079923232E+03 energy without entropy= -0.320106344680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 8) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.4610007E-05 (-0.1820511E-04)
number of electron 338.0000004 magnetization
augmentation part 48.3729975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1683
2.4873 1.4925 0.9811 0.9811 1.0687 0.6500 0.5174
free energy = -0.320079927842E+03 energy without entropy= -0.320106343799E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 85( 9) ---------------------------------------
eigenvalue-minimisations : 2487
total energy-change (2. order) : 0.2336190E-05 (-0.1536707E-05)
number of electron 338.0000004 magnetization
augmentation part 48.3729975 magnetization
free energy = -0.320079925506E+03 energy without entropy= -0.320106364830E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4801 2 -57.7030 3 -60.4716 4 -58.6968 5 -58.5673
6 -60.7921 7 -59.1567 8 -58.9973 9 -59.2230 10 -59.2160
11 -59.1057 12 -59.0877 13 -58.8199 14 -59.0294 15 -58.6422
16 -58.7275 17 -57.6022 18 -58.2758 19 -81.3946 20 -81.4019
21 -81.0053 22 -81.4926 23 -81.2221 24 -81.1484 25 -81.5455
26 -81.7492 27 -81.6591 28 -81.6431 29 -81.4681 30 -81.4308
31 -81.8746 32 -82.3527 33 -81.7684 34 -81.7853 35 -81.9046
36 -82.1574 37 -81.8636 38 -81.9407 39 -81.8719 40 -82.0089
41 -81.7844 42 -81.9749 43 -81.5950 44 -81.6546 45 -82.0356
46 -82.0285 47 -81.4733 48 -81.6429 49 -81.6909 50 -81.6284
51 -80.9982 52 -80.8302 53 -81.3630 54 -81.4346 55 -77.2832
56 -77.5850 57 -38.3411 58 -37.9591
E-fermi : -2.4546 XC(G=0): -7.9691 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4059 2.00000
2 -28.2179 2.00000
3 -28.1447 2.00000
4 -28.0242 2.00000
5 -27.9466 2.00000
6 -27.7704 2.00000
7 -27.6708 2.00000
8 -27.5735 2.00000
9 -27.4466 2.00000
10 -27.3909 2.00000
11 -27.3210 2.00000
12 -27.2387 2.00000
13 -27.0486 2.00000
14 -26.8821 2.00000
15 -26.7990 2.00000
16 -26.6110 2.00000
17 -26.3690 2.00000
18 -26.3189 2.00000
19 -26.2258 2.00000
20 -26.1560 2.00000
21 -26.0252 2.00000
22 -25.9816 2.00000
23 -25.9314 2.00000
24 -25.8977 2.00000
25 -25.8656 2.00000
26 -25.8411 2.00000
27 -25.7961 2.00000
28 -25.6848 2.00000
29 -25.6145 2.00000
30 -25.6093 2.00000
31 -25.5907 2.00000
32 -25.5801 2.00000
33 -25.5404 2.00000
34 -25.4679 2.00000
35 -25.3104 2.00000
36 -24.9179 2.00000
37 -22.6693 2.00000
38 -22.4087 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.578 18.056 0.001 0.007 0.012 -0.003 -0.021 -0.037
0.001 0.001 -4.375 0.008 -0.006 8.576 -0.016 0.012
0.005 0.007 0.008 -4.374 -0.001 -0.016 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.566
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-0.016 -0.021 -0.016 8.573 0.002 0.031 -18.945 -0.005
-0.028 -0.037 0.012 0.002 8.566 -0.025 -0.005 -18.930
total augmentation occupancy for first ion, spin component: 1
6.999 -3.233 0.169 0.296 0.324 0.031 0.062 0.077
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0.169 -0.109 1.427 0.084 -0.094 0.134 -0.012 0.005
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0.077 -0.054 0.005 -0.008 0.119 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1342.99677 -3043.75726 -5162.68301 100.94061 436.19314 -130.47058
Hartree 7012.25830 5517.27526 3634.59250 120.59126 255.25308 -151.98354
E(xc) -1775.53263 -1775.42638 -1775.99240 -0.15784 0.86629 0.04592
Local -10868.05545 -7669.82065 -3694.87538 -222.95994 -634.67684 302.17987
n-local -1553.79090 -1551.22927 -1551.90013 -1.44724 4.00202 1.97856
augment 646.07700 647.07148 649.92734 0.09634 -7.77473 -2.74840
Kinetic 7259.30880 7241.29779 7260.92448 6.09345 -58.54044 -17.70583
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.8501510 -28.7075177 -34.1250899 3.1566408 -4.6774900 1.2960012
in kB -36.5481376 -62.2668785 -74.0176441 6.8467838 -10.1455202 2.8110388
external PRESSURE = -57.6108867 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.241E+02 -.248E+02 0.166E+02 -.689E-12 -.526E-12 0.113E-11 -.241E+02 0.248E+02 -.166E+02 0.163E-01 0.106E-01 -.256E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36872 5.08155 7.64674 0.057690 -0.178751 0.006321
2.19593 5.98786 8.16013 -0.008017 0.207366 -0.064216
2.78513 6.22933 1.51251 -0.014147 0.004639 0.276679
2.46970 4.16162 5.25139 -0.099128 -0.139713 -0.010422
3.54339 4.04872 6.36343 -0.124623 -0.263073 -0.150024
4.40287 1.69581 6.29898 0.075175 0.006726 0.044155
0.82261 2.65091 6.78631 0.112969 -0.112254 0.106170
1.27013 3.11088 5.30659 -0.132280 0.316051 0.057928
7.89239 3.63444 8.54369 0.117586 -0.027233 -0.068028
8.39914 2.55897 7.41247 -0.124699 -0.137615 -0.156746
7.35125 6.18550 7.39460 0.147905 0.075094 -0.040299
7.03757 4.95184 8.31572 0.300125 -0.021688 -0.004483
6.57530 6.50956 4.77357 -0.054386 0.074013 -0.176414
7.45098 5.82569 5.86979 -0.138886 0.006936 -0.136912
8.38899 8.19432 3.77742 -0.141839 0.263599 0.139729
6.95691 7.93594 4.34324 0.116882 0.178057 -0.052072
7.62576 0.88304 1.83373 0.060722 0.024091 0.154397
8.51191 0.49145 3.02144 -0.202101 0.019599 -0.015760
3.65082 4.31332 8.74827 0.170608 -0.002271 0.050969
4.31194 6.03144 7.42349 -0.085943 0.066736 0.049339
1.95570 6.98821 7.26561 0.000147 -0.018820 0.003299
1.94180 5.19160 1.74647 -0.157673 -0.045605 -0.016065
2.44925 7.25359 2.32997 0.029038 -0.005981 0.021035
4.03628 5.83892 1.86967 -0.008852 0.021436 -0.065227
3.07507 3.95971 4.04743 -0.129973 -0.095691 -0.011157
1.99974 5.43485 5.25308 0.017922 0.001254 -0.100312
4.70360 4.39346 5.76085 -0.022111 -0.074925 0.003259
4.98870 1.99845 5.11974 0.045324 -0.028890 0.216128
3.64619 0.59928 6.10517 -0.040268 -0.017887 0.058563
5.33816 1.37034 7.22504 -0.224356 0.020721 -0.139878
1.32636 1.40574 6.93114 0.038390 0.052388 0.007270
1.46254 3.49533 7.66582 -0.015875 -0.077532 -0.038235
1.70788 2.01301 4.65325 0.056211 -0.105754 0.006010
0.26153 3.66604 4.58833 0.025332 -0.046290 0.081080
6.96514 2.90922 0.20369 0.019978 -0.062512 0.037231
8.90763 3.89793 0.37802 -0.026814 0.003939 -0.071787
8.46389 1.42603 8.17049 -0.039235 -0.157737 0.092054
7.49251 2.32086 6.44536 0.110799 0.057974 0.087732
6.40084 7.12286 7.60596 0.088905 0.101647 0.095455
-0.50504 6.72561 7.79994 -0.016657 -0.043420 0.129692
6.89362 5.48954 0.52373 -0.011257 -0.018935 0.062005
5.87636 4.41430 7.91574 -0.174677 -0.012997 -0.078436
6.67050 5.69281 3.67935 -0.069726 0.023364 0.032459
5.27024 6.61641 5.11737 -0.017890 0.024519 0.095263
7.18385 4.49978 5.75296 0.016574 -0.085928 0.007178
-0.29963 6.00601 5.49899 0.027714 0.052953 0.000785
0.24049 8.29386 4.81078 0.046809 -0.039546 0.051948
-0.27518 7.18346 2.95513 -0.063786 -0.176724 -0.088676
6.73623 8.76069 5.41654 0.166925 -0.061068 -0.246394
6.05424 8.22490 3.35999 0.046212 0.050766 0.060272
7.45267 -0.15396 0.96099 -0.047710 -0.063698 0.082780
6.40746 1.34652 2.24658 -0.007359 -0.000704 -0.180991
0.76547 0.53076 2.56545 0.002980 0.174605 -0.049027
8.30797 1.48411 3.94381 0.047899 -0.044757 -0.019294
2.73827 6.68523 0.23573 -0.010141 0.331937 -0.110277
3.61834 2.71428 6.82687 0.133736 0.092368 0.068482
1.27179 5.47192 8.42058 0.097522 -0.001108 0.077092
8.16155 1.70759 1.36075 0.032330 -0.083671 -0.171627
-----------------------------------------------------------------------------------
total drift: 0.000244 0.003033 0.009400
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.0799255059 eV
energy without entropy= -320.1063648299 energy(sigma->0) = -320.08873861
d Force = 0.5594372E-01[ 0.265E-01, 0.854E-01] d Energy = 0.5558829E-01 0.355E-03
d Force = 0.3089237E+02[ 0.313E+02, 0.304E+02] d Ewald = 0.3089384E+02-0.147E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055588 1 .order -0.055944 -0.085391 -0.026497
(g-gl).g = 0.199E+00 g.g = 0.181E+00 gl.gl = 0.192E+00
g(Force) = 0.181E+00 g(Stress)= 0.000E+00 ortho =-0.106E-01
gamma = 1.03308
trial = 0.50153
opt step = 0.73991 (harmonic = 0.72717) maximal distance =0.05576931
next E = -320.086184 (d E = -0.06185)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5278532E-01 (-0.3129565E+01)
number of electron 337.9999998 magnetization
augmentation part 48.3751787 magnetization
free energy = -0.320027142523E+03 energy without entropy= -0.320053823579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 2) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.5693361E-01 (-0.6756976E-01)
number of electron 337.9999998 magnetization
augmentation part 48.3809561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9048
0.9048
free energy = -0.320084076136E+03 energy without entropy= -0.320111206181E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.2660047E-03 (-0.9246695E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3761745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5498
1.0242 2.0755
free energy = -0.320084342140E+03 energy without entropy= -0.320111300408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 4) ---------------------------------------
eigenvalue-minimisations : 3819
total energy-change (2. order) :-0.1429108E-02 (-0.8543340E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3744265 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2875
2.3314 0.9343 0.5967
free energy = -0.320085771248E+03 energy without entropy= -0.320112934463E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 5) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.8453397E-04 (-0.1852421E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3744793 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
2.3786 0.8990 0.6013 0.6013
free energy = -0.320085686714E+03 energy without entropy= -0.320112533408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.9525910E-04 (-0.3619399E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3745862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1392
2.4565 0.9358 0.9358 0.8303 0.5377
free energy = -0.320085591455E+03 energy without entropy= -0.320112569995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 7) ---------------------------------------
eigenvalue-minimisations : 3675
total energy-change (2. order) : 0.5477426E-04 (-0.2933518E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3748856 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1585
2.4676 1.0714 1.0714 0.9146 0.9146 0.5118
free energy = -0.320085536681E+03 energy without entropy= -0.320112483686E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 86( 8) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.5022484E-06 (-0.5388318E-05)
number of electron 337.9999998 magnetization
augmentation part 48.3748856 magnetization
free energy = -0.320085537183E+03 energy without entropy= -0.320112485330E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4865 2 -57.7068 3 -60.4628 4 -58.6897 5 -58.5750
6 -60.7899 7 -59.1427 8 -58.9894 9 -59.2174 10 -59.2243
11 -59.0961 12 -59.0780 13 -58.8291 14 -59.0344 15 -58.6603
16 -58.7313 17 -57.6072 18 -58.2857 19 -81.3842 20 -81.4212
21 -81.0105 22 -81.4832 23 -81.2541 24 -81.1007 25 -81.5330
26 -81.7703 27 -81.6737 28 -81.6544 29 -81.4230 30 -81.4367
31 -81.8489 32 -82.3348 33 -81.7702 34 -81.7927 35 -81.9056
36 -82.1670 37 -81.8515 38 -81.9988 39 -81.8634 40 -82.0023
41 -81.7654 42 -82.0042 43 -81.6002 44 -81.6676 45 -82.0512
46 -82.0301 47 -81.4516 48 -81.6842 49 -81.6545 50 -81.6343
51 -81.0023 52 -80.8305 53 -81.3681 54 -81.4146 55 -77.2887
56 -77.6034 57 -38.3509 58 -37.9625
E-fermi : -2.4673 XC(G=0): -7.9697 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1352.83941 -3057.86383 -5153.72998 105.71823 441.74185 -118.93826
Hartree 7000.89028 5504.90030 3642.95413 125.26792 259.57645 -145.20163
E(xc) -1775.54457 -1775.45059 -1776.00642 -0.15967 0.86941 0.06389
Local -10846.55592 -7643.56460 -3712.11472 -232.51203 -644.40724 284.55740
n-local -1553.85162 -1551.26256 -1551.91850 -1.45073 4.03263 2.01779
augment 646.07344 647.12537 649.90010 0.08631 -7.79520 -2.84345
Kinetic 7259.20266 7241.80839 7260.69619 6.12105 -58.93073 -18.52884
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7436325 -28.4260039 -34.3377012 3.0710867 -4.9128356 1.1269057
in kB -36.3170979 -61.6562724 -74.4787998 6.6612162 -10.6559871 2.4442691
external PRESSURE = -57.4840567 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.469E+03 -.743E+02 0.283E+03 0.520E+03 0.763E+02 -.300E+03 -.512E+02 -.183E+01 0.172E+02 -.604E-02 -.395E-02 -.227E-02
0.613E+02 -.227E+03 0.220E+02 -.692E+02 0.266E+03 0.129E+02 0.800E+01 -.393E+02 -.351E+02 -.325E-02 -.223E-02 -.591E-02
-.398E+02 -.373E+03 -.470E+02 0.537E+02 0.412E+03 0.335E+02 -.139E+02 -.394E+02 0.132E+02 -.337E-02 0.220E-02 0.244E-02
0.572E+02 0.192E+03 -.234E+03 -.803E+02 -.201E+03 0.268E+03 0.232E+02 0.862E+01 -.341E+02 0.157E-02 0.249E-02 -.147E-02
0.437E+02 0.576E+01 -.369E+02 -.489E+02 -.872E+01 0.385E+02 0.531E+01 0.292E+01 -.158E+01 -.161E-03 -.186E-04 0.368E-03
-.400E+02 -.382E+02 0.936E+01 0.431E+02 0.428E+02 -.122E+02 -.302E+01 -.472E+01 0.273E+01 -.320E-03 -.589E-03 0.498E-04
-----------------------------------------------------------------------------------------------
0.226E+02 -.240E+02 0.154E+02 0.441E-12 0.746E-12 -.528E-12 -.226E+02 0.240E+02 -.153E+02 0.151E-01 0.413E-02 -.259E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36757 5.08321 7.65319 0.100698 -0.294880 0.025519
2.19723 5.98588 8.16676 -0.029664 0.289275 -0.058676
2.78922 6.24100 1.51354 0.098331 -0.121961 0.310011
2.47142 4.16255 5.25458 -0.146166 -0.309931 -0.033264
3.54469 4.05080 6.36875 -0.181911 -0.230885 -0.185479
4.40782 1.70086 6.30339 0.015835 -0.140313 0.024154
0.82687 2.64971 6.79058 0.136663 -0.178414 0.138936
1.27071 3.10609 5.30733 -0.033518 0.392023 0.166618
7.89558 3.63250 8.54331 0.022529 0.071299 -0.103823
8.39761 2.55707 7.41027 0.113427 -0.106184 0.009668
7.35132 6.18496 7.39380 0.175315 0.072937 -0.068158
7.03851 4.95152 8.31339 0.431852 0.029335 0.031588
6.57054 6.50960 4.77501 -0.032228 0.080831 -0.190456
7.45079 5.82470 5.86694 -0.140145 0.059089 -0.125826
8.38408 8.19119 3.76768 -0.083389 0.323016 0.249123
6.95592 7.93224 4.34144 0.072950 0.359588 0.027865
7.61901 0.87555 1.82226 0.031367 0.036380 0.123671
8.50519 0.48682 3.00996 -0.170359 0.137805 0.043171
3.64746 4.31145 8.75365 0.189875 -0.006377 0.066178
4.31529 6.02645 7.43282 -0.098914 0.157498 0.051161
1.94885 6.97842 7.26584 0.015949 0.005590 0.009419
1.94103 5.20833 1.75117 -0.191124 -0.073044 -0.003956
2.46722 7.26434 2.33090 -0.035698 0.113350 0.089368
4.04001 5.83943 1.87112 -0.038717 0.031395 -0.108481
3.07596 3.95611 4.05100 -0.081105 -0.088044 -0.022033
1.99586 5.42998 5.24920 0.011288 0.103438 -0.074629
4.70415 4.39973 5.76854 -0.005974 -0.089408 -0.031726
4.99515 2.00001 5.12520 0.041318 -0.005634 0.188632
3.64823 0.60158 6.10998 0.031187 0.058236 0.061015
5.34257 1.37296 7.22838 -0.215155 0.027744 -0.114118
1.33272 1.40317 6.93784 -0.018759 0.123509 -0.011991
1.46969 3.49138 7.67427 -0.110742 -0.122475 -0.134618
1.70656 2.01053 4.65207 0.069635 -0.150288 0.015418
0.26317 3.66137 4.59082 -0.030056 -0.018693 0.068148
6.96541 2.91360 0.20529 0.015775 -0.109162 0.038037
8.90777 3.89907 0.37780 0.018268 -0.014357 -0.064038
8.46189 1.42374 8.16951 -0.047358 -0.168399 0.085453
7.49840 2.32034 6.44380 -0.013847 0.044732 -0.034884
6.40295 7.12484 7.60533 0.092040 0.078709 0.091257
-0.50476 6.72185 7.80135 0.003589 -0.031428 0.108167
6.89823 5.49069 0.52195 -0.023691 -0.028076 0.067019
5.88023 4.41796 7.91391 -0.305446 -0.109107 -0.089898
6.65129 5.69350 3.67916 -0.045356 0.010196 0.039844
5.27026 6.62476 5.12847 -0.080303 0.017484 0.113212
7.18449 4.49969 5.74822 0.027151 -0.114062 0.012717
-0.30076 6.00918 5.49322 0.006710 0.040077 0.015327
0.24186 8.29524 4.79919 -0.007990 -0.057202 -0.010605
-0.28261 7.18174 2.94711 -0.030254 -0.253622 -0.141247
6.74779 8.76010 5.42162 0.172343 -0.159460 -0.367808
6.04522 8.22914 3.36632 0.096917 0.034538 0.103986
7.44290 -0.16298 0.95147 -0.042096 -0.063837 0.097838
6.40130 1.34224 2.23425 0.005093 -0.014193 -0.181333
0.76013 0.53088 2.55530 -0.047938 0.146515 -0.036449
8.29992 1.48493 3.93084 0.059772 -0.127859 -0.078143
2.74069 6.69323 0.23779 -0.003076 0.338679 -0.195437
3.62187 2.71579 6.82929 0.124763 0.136835 0.087573
1.27569 5.47268 8.43802 0.080044 -0.041314 0.066025
8.15533 1.69777 1.34565 0.030292 -0.091494 -0.159039
-----------------------------------------------------------------------------------
total drift: -0.003037 0.000805 0.000772
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.0855371831 eV
energy without entropy= -320.1124853300 energy(sigma->0) = -320.09451990
d Force = 0.5925458E-02[-0.743E-03, 0.126E-01] d Energy = 0.5611677E-02 0.314E-03
d Force = 0.1499609E+02[ 0.151E+02, 0.149E+02] d Ewald = 0.1499629E+02-0.204E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1103463E+00 (-0.8004905E+01)
number of electron 337.9999995 magnetization
augmentation part 48.3721759 magnetization
free energy = -0.319975190377E+03 energy without entropy= -0.320003131487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 2) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.1520148E+00 (-0.1806845E+00)
number of electron 337.9999995 magnetization
augmentation part 48.3847460 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8715
0.8715
free energy = -0.320127205213E+03 energy without entropy= -0.320152943532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) : 0.8482290E-03 (-0.3794088E-02)
number of electron 337.9999995 magnetization
augmentation part 48.3747841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
0.9802 1.3406
free energy = -0.320126356984E+03 energy without entropy= -0.320153792573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.1019123E-02 (-0.1436364E-02)
number of electron 337.9999995 magnetization
augmentation part 48.3689108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2539
2.3148 0.9308 0.5160
free energy = -0.320127376107E+03 energy without entropy= -0.320152855051E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.1352214E-02 (-0.8602721E-03)
number of electron 337.9999995 magnetization
augmentation part 48.3689031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0912
2.3495 0.7401 0.7401 0.5351
free energy = -0.320128728321E+03 energy without entropy= -0.320154785929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1761193E-03 (-0.1077145E-03)
number of electron 337.9999995 magnetization
augmentation part 48.3693964 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1907
2.4599 1.0745 1.0745 0.8409 0.5039
free energy = -0.320128552202E+03 energy without entropy= -0.320154511509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 7) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.7406612E-04 (-0.9100649E-04)
number of electron 337.9999995 magnetization
augmentation part 48.3699032 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1467
2.4605 0.5077 0.9796 0.9796 0.9766 0.9766
free energy = -0.320128478136E+03 energy without entropy= -0.320154444692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 87( 8) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.3977922E-05 (-0.8207066E-05)
number of electron 337.9999995 magnetization
augmentation part 48.3699032 magnetization
free energy = -0.320128474158E+03 energy without entropy= -0.320154453249E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4772 2 -57.6963 3 -60.4970 4 -58.7138 5 -58.5903
6 -60.8155 7 -59.1595 8 -58.9910 9 -59.2305 10 -59.2405
11 -59.1038 12 -59.0571 13 -58.8272 14 -59.0294 15 -58.6371
16 -58.7457 17 -57.5550 18 -58.2658 19 -81.4028 20 -81.3876
21 -81.0681 22 -81.5094 23 -81.3262 24 -81.1780 25 -81.5491
26 -81.7480 27 -81.6495 28 -81.6946 29 -81.4102 30 -81.5126
31 -81.8969 32 -82.3563 33 -81.6648 34 -81.8639 35 -81.8651
36 -82.1905 37 -81.8325 38 -82.0798 39 -81.8301 40 -82.0323
41 -81.7540 42 -81.8873 43 -81.6259 44 -81.6505 45 -82.0479
46 -82.0066 47 -81.4602 48 -81.5646 49 -81.7205 50 -81.6400
51 -80.9187 52 -80.7997 53 -81.2932 54 -81.4231 55 -77.2532
56 -77.6314 57 -38.3249 58 -37.8967
E-fermi : -2.4527 XC(G=0): -7.9711 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4003 2.00000
2 -28.2662 2.00000
3 -28.1448 2.00000
4 -28.0011 2.00000
5 -27.9939 2.00000
6 -27.7816 2.00000
7 -27.6731 2.00000
8 -27.5897 2.00000
9 -27.4726 2.00000
10 -27.4004 2.00000
11 -27.2899 2.00000
12 -27.2099 2.00000
13 -27.0408 2.00000
14 -26.9023 2.00000
15 -26.7332 2.00000
16 -26.6071 2.00000
17 -26.3836 2.00000
18 -26.2805 2.00000
19 -26.2033 2.00000
20 -26.1260 2.00000
21 -26.0808 2.00000
22 -25.9903 2.00000
23 -25.9478 2.00000
24 -25.8940 2.00000
25 -25.8686 2.00000
26 -25.8478 2.00000
27 -25.8224 2.00000
28 -25.6980 2.00000
29 -25.6466 2.00000
30 -25.6158 2.00000
31 -25.5777 2.00000
32 -25.5525 2.00000
33 -25.5477 2.00000
34 -25.4020 2.00000
35 -25.3656 2.00000
36 -24.8591 2.00000
37 -22.7467 2.00000
38 -22.3268 2.00000
39 -15.8502 2.00000
40 -15.7144 2.00000
41 -15.4991 2.00000
42 -15.2067 2.00000
43 -14.8660 2.00000
44 -14.5362 2.00000
45 -14.2938 2.00000
46 -13.8693 2.00000
47 -13.4427 2.00000
48 -13.0010 2.00000
49 -12.7023 2.00000
50 -12.5792 2.00000
51 -12.1924 2.00000
52 -11.7938 2.00000
53 -11.5160 2.00000
54 -11.3401 2.00000
55 -11.1110 2.00000
56 -11.0460 2.00000
57 -10.7769 2.00000
58 -10.6441 2.00000
59 -10.5186 2.00000
60 -10.4846 2.00000
61 -10.3260 2.00000
62 -10.2382 2.00000
63 -10.1606 2.00000
64 -10.1245 2.00000
65 -10.0594 2.00000
66 -9.9021 2.00000
67 -9.8738 2.00000
68 -9.7924 2.00000
69 -9.7481 2.00000
70 -9.7399 2.00000
71 -9.6692 2.00000
72 -9.6156 2.00000
73 -9.5249 2.00000
74 -9.4948 2.00000
75 -9.4494 2.00000
76 -9.3672 2.00000
77 -9.2806 2.00000
78 -9.2587 2.00000
79 -9.1889 2.00000
80 -9.0943 2.00000
81 -9.0502 2.00000
82 -9.0127 2.00000
83 -8.9266 2.00000
84 -8.8729 2.00000
85 -8.8340 2.00000
86 -8.7431 2.00000
87 -8.6582 2.00000
88 -8.5050 2.00000
89 -8.4004 2.00000
90 -8.2968 2.00000
91 -8.0874 2.00000
92 -8.0112 2.00000
93 -7.9352 2.00000
94 -7.2851 2.00000
95 -7.0885 2.00000
96 -6.9543 2.00000
97 -6.8359 2.00000
98 -6.7864 2.00000
99 -6.5880 2.00000
100 -6.5817 2.00000
101 -6.5274 2.00000
102 -6.4659 2.00000
103 -6.3950 2.00000
104 -6.3815 2.00000
105 -6.2668 2.00000
106 -6.2559 2.00000
107 -6.1788 2.00000
108 -6.1167 2.00000
109 -6.0724 2.00000
110 -6.0159 2.00000
111 -5.9570 2.00000
112 -5.9046 2.00000
113 -5.8638 2.00000
114 -5.8086 2.00000
115 -5.7959 2.00000
116 -5.7396 2.00000
117 -5.7224 2.00000
118 -5.6661 2.00000
119 -5.6185 2.00000
120 -5.6061 2.00000
121 -5.5309 2.00000
122 -5.5211 2.00000
123 -5.4744 2.00000
124 -5.4431 2.00000
125 -5.4352 2.00000
126 -5.3542 2.00000
127 -5.2918 2.00000
128 -5.2766 2.00000
129 -5.2288 2.00000
130 -5.2035 2.00000
131 -5.1693 2.00000
132 -5.1361 2.00000
133 -5.1006 2.00000
134 -5.0845 2.00000
135 -5.0167 2.00000
136 -5.0142 2.00000
137 -4.9581 2.00000
138 -4.9383 2.00000
139 -4.8809 2.00000
140 -4.8707 2.00000
141 -4.8491 2.00000
142 -4.8179 2.00000
143 -4.7959 2.00000
144 -4.7186 2.00000
145 -4.7049 2.00000
146 -4.6933 2.00000
147 -4.6647 2.00000
148 -4.6448 2.00000
149 -4.6051 2.00000
150 -4.5573 2.00000
151 -4.4059 2.00000
152 -4.3969 2.00000
153 -4.3501 2.00000
154 -4.3262 2.00000
155 -4.2936 2.00000
156 -4.2167 2.00000
157 -4.1810 2.00000
158 -4.1321 2.00000
159 -4.0963 2.00000
160 -4.0600 2.00000
161 -3.9637 2.00000
162 -3.8532 2.00000
163 -3.5686 2.00000
164 -3.4473 2.00000
165 -3.2408 2.00000
166 -3.0798 2.00009
167 -2.8911 2.00820
168 -2.6363 2.02873
169 -2.6085 1.96884
170 3.5252 0.00000
171 3.7895 0.00000
172 4.0461 0.00000
173 4.1174 0.00000
174 4.5025 0.00000
175 4.5739 0.00000
176 4.7080 0.00000
177 4.7916 0.00000
178 4.9396 0.00000
179 5.1905 0.00000
180 5.3185 0.00000
181 5.6480 0.00000
182 5.6860 0.00000
183 5.8317 0.00000
184 6.1607 0.00000
185 6.3419 0.00000
186 6.5653 0.00000
187 6.7114 0.00000
188 6.7601 0.00000
189 6.8837 0.00000
190 6.9519 0.00000
191 7.0957 0.00000
192 7.1865 0.00000
193 7.3021 0.00000
194 7.3590 0.00000
195 7.5353 0.00000
196 7.7040 0.00000
197 7.7650 0.00000
198 7.8513 0.00000
199 7.9213 0.00000
200 7.9520 0.00000
201 8.0334 0.00000
202 8.1969 0.00000
203 8.3115 0.00000
204 8.3567 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3686 2.00000
2 -28.3004 2.00000
3 -28.1516 2.00000
4 -28.0166 2.00000
5 -27.9878 2.00000
6 -27.7687 2.00000
7 -27.6623 2.00000
8 -27.5953 2.00000
9 -27.4787 2.00000
10 -27.4065 2.00000
11 -27.3135 2.00000
12 -27.1703 2.00000
13 -27.0535 2.00000
14 -26.8995 2.00000
15 -26.7333 2.00000
16 -26.6057 2.00000
17 -26.3821 2.00000
18 -26.2818 2.00000
19 -26.2116 2.00000
20 -26.1274 2.00000
21 -26.0877 2.00000
22 -25.9857 2.00000
23 -25.9494 2.00000
24 -25.8868 2.00000
25 -25.8754 2.00000
26 -25.8496 2.00000
27 -25.8197 2.00000
28 -25.6984 2.00000
29 -25.6490 2.00000
30 -25.6136 2.00000
31 -25.5774 2.00000
32 -25.5552 2.00000
33 -25.5520 2.00000
34 -25.4030 2.00000
35 -25.3671 2.00000
36 -24.8600 2.00000
37 -22.7473 2.00000
38 -22.3272 2.00000
39 -15.8411 2.00000
40 -15.7289 2.00000
41 -15.5059 2.00000
42 -15.1917 2.00000
43 -14.8587 2.00000
44 -14.5328 2.00000
45 -14.3166 2.00000
46 -13.8477 2.00000
47 -13.4444 2.00000
48 -13.0271 2.00000
49 -12.6718 2.00000
50 -12.6225 2.00000
51 -12.1545 2.00000
52 -11.7709 2.00000
53 -11.4660 2.00000
54 -11.4189 2.00000
55 -11.0953 2.00000
56 -11.0689 2.00000
57 -10.7547 2.00000
58 -10.6747 2.00000
59 -10.5302 2.00000
60 -10.4588 2.00000
61 -10.3800 2.00000
62 -10.2929 2.00000
63 -10.1342 2.00000
64 -10.1186 2.00000
65 -10.0340 2.00000
66 -9.9168 2.00000
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70 -9.7006 2.00000
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73 -9.5342 2.00000
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77 -9.3057 2.00000
78 -9.2302 2.00000
79 -9.2020 2.00000
80 -9.1112 2.00000
81 -9.0983 2.00000
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84 -8.8648 2.00000
85 -8.8476 2.00000
86 -8.7647 2.00000
87 -8.6031 2.00000
88 -8.5742 2.00000
89 -8.3985 2.00000
90 -8.3018 2.00000
91 -8.0869 2.00000
92 -8.0013 2.00000
93 -7.9343 2.00000
94 -7.2500 2.00000
95 -7.1160 2.00000
96 -7.0123 2.00000
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100 -6.5633 2.00000
101 -6.5168 2.00000
102 -6.4823 2.00000
103 -6.3996 2.00000
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106 -6.2239 2.00000
107 -6.1061 2.00000
108 -6.0862 2.00000
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110 -6.0145 2.00000
111 -5.9606 2.00000
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116 -5.7364 2.00000
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150 -4.5580 2.00000
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155 -4.2792 2.00000
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159 -4.0888 2.00000
160 -4.0236 2.00000
161 -3.9929 2.00000
162 -3.8148 2.00000
163 -3.5961 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1370.69852 -3073.41455 -5151.21926 114.31860 440.20905 -94.09379
Hartree 6978.74034 5492.54341 3646.81952 132.70517 261.23363 -134.76981
E(xc) -1775.47584 -1775.40260 -1775.93865 -0.15955 0.84895 0.12239
Local -10805.95014 -7616.36277 -3718.66783 -248.63641 -645.01971 251.86417
n-local -1553.61786 -1551.04496 -1552.02584 -1.37447 4.18962 1.83934
augment 645.95342 647.16430 649.90679 0.03506 -7.81649 -3.02048
Kinetic 7258.10981 7241.74022 7260.85023 5.70792 -58.85784 -20.59519
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.0572803 -28.8954387 -34.3935492 2.5963182 -5.2128022 1.3466371
in kB -36.9974030 -62.6744809 -74.5999348 5.6314388 -11.3066174 2.9208688
external PRESSURE = -58.0906062 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.149E+02 -.415E+03 0.718E+02 -.258E+02 0.456E+03 -.108E+03 0.109E+02 -.405E+02 0.365E+02 -.383E-02 -.646E-02 -.816E-02
0.183E+03 0.255E+03 -.116E+03 -.218E+03 -.296E+03 0.128E+03 0.341E+02 0.416E+02 -.114E+02 0.457E-03 0.102E-01 0.109E-01
-.418E+02 -.396E+03 -.145E+03 0.289E+02 0.440E+03 0.180E+03 0.128E+02 -.441E+02 -.344E+02 0.207E-01 0.914E-02 0.163E-01
-.301E+03 0.344E+02 -.131E+03 0.352E+03 -.511E+02 0.146E+03 -.510E+02 0.168E+02 -.144E+02 0.465E-02 -.510E-02 0.138E-01
-.172E+03 0.107E+03 0.534E+03 0.197E+03 -.114E+03 -.583E+03 -.250E+02 0.723E+01 0.495E+02 -.923E-03 -.194E-02 0.688E-02
0.544E+01 -.362E+03 0.186E+03 -.248E+02 0.414E+03 -.189E+03 0.194E+02 -.526E+02 0.281E+01 -.296E-02 -.657E-02 -.115E-01
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-.737E+02 0.771E+02 0.484E+03 0.994E+02 -.656E+02 -.535E+03 -.257E+02 -.115E+02 0.509E+02 0.837E-02 -.196E-02 0.164E-01
0.170E+03 0.407E+03 0.398E+02 -.202E+03 -.453E+03 -.479E+02 0.320E+02 0.466E+02 0.810E+01 0.825E-02 0.107E-01 0.357E-02
-.497E+02 0.260E+03 -.388E+03 0.885E+02 -.274E+03 0.428E+03 -.388E+02 0.144E+02 -.391E+02 -.830E-03 0.473E-02 -.162E-01
-.162E+03 0.462E+03 -.190E+03 0.184E+03 -.515E+03 0.196E+03 -.222E+02 0.534E+02 -.645E+01 0.717E-02 -.236E-03 0.630E-03
-.961E+02 0.819E+01 -.346E+03 0.120E+03 0.193E+02 0.381E+03 -.237E+02 -.275E+02 -.356E+02 0.731E-02 -.143E-01 0.879E-03
-.190E+03 0.327E+03 0.362E+03 0.207E+03 -.372E+03 -.391E+03 -.170E+02 0.455E+02 0.284E+02 0.158E-02 -.407E-02 0.670E-02
0.159E+03 -.615E+02 0.396E+03 -.202E+03 0.835E+02 -.427E+03 0.422E+02 -.219E+02 0.314E+02 0.239E-02 -.633E-02 0.883E-02
0.278E+03 0.213E+03 -.372E+03 -.315E+03 -.240E+03 0.400E+03 0.378E+02 0.274E+02 -.281E+02 0.299E-02 -.121E-02 -.396E-02
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0.148E+03 0.179E+03 0.180E+03 -.188E+03 -.190E+03 -.222E+03 0.396E+02 0.115E+02 0.424E+02 0.471E-02 -.348E-02 -.104E-01
0.212E+03 -.417E+03 -.230E+03 -.251E+03 0.457E+03 0.240E+03 0.394E+02 -.406E+02 -.997E+01 0.303E-02 0.810E-02 -.146E-01
-.263E+03 -.290E+03 -.253E+03 0.310E+03 0.314E+03 0.270E+03 -.468E+02 -.246E+02 -.166E+02 0.312E-02 -.455E-02 -.897E-02
0.574E+02 -.173E+03 -.478E+03 -.646E+02 0.195E+03 0.529E+03 0.730E+01 -.218E+02 -.505E+02 0.208E-02 -.545E-02 0.317E-02
0.184E+03 0.146E+03 -.166E+03 -.233E+03 -.168E+03 0.151E+03 0.491E+02 0.219E+02 0.148E+02 -.707E-02 -.632E-02 -.168E-01
0.708E+02 0.254E+03 0.462E+03 -.701E+02 -.288E+03 -.507E+03 -.719E+00 0.332E+02 0.447E+02 -.211E-01 -.215E-02 0.892E-02
0.406E+03 -.175E+03 0.997E+02 -.461E+03 0.179E+03 -.847E+02 0.547E+02 -.459E+01 -.149E+02 -.399E-02 0.997E-02 0.699E-02
0.476E+02 0.249E+03 0.209E+03 -.587E+02 -.303E+03 -.216E+03 0.112E+02 0.541E+02 0.793E+01 0.137E-02 -.121E-01 -.121E-01
-.284E+03 -.866E+02 0.128E+03 0.338E+03 0.939E+02 -.144E+03 -.540E+02 -.732E+01 0.156E+02 0.183E-02 0.214E-02 -.963E-02
-.365E+03 -.540E+02 -.171E+03 0.402E+03 0.574E+02 0.211E+03 -.373E+02 -.340E+01 -.399E+02 -.250E-02 0.176E-02 -.161E-02
-.149E+03 0.220E+03 0.324E+03 0.165E+03 -.261E+03 -.357E+03 -.164E+02 0.410E+02 0.331E+02 -.677E-02 -.123E-01 0.133E-02
0.114E+03 -.203E+03 -.201E+03 -.122E+03 0.237E+03 0.244E+03 0.850E+01 -.336E+02 -.427E+02 0.115E-01 0.105E-02 -.650E-02
0.418E+03 -.109E+03 0.341E+03 -.457E+03 0.122E+03 -.379E+03 0.389E+02 -.127E+02 0.382E+02 -.816E-02 0.415E-02 0.238E-01
0.927E+02 0.176E+03 0.195E+03 -.101E+03 -.215E+03 -.230E+03 0.815E+01 0.396E+02 0.349E+02 -.877E-02 -.178E-02 -.664E-02
0.441E+03 -.170E+03 0.271E+02 -.489E+03 0.189E+03 -.124E+02 0.485E+02 -.189E+02 -.148E+02 -.605E-02 -.242E-02 0.205E-03
-.467E+03 -.751E+02 0.279E+03 0.518E+03 0.773E+02 -.296E+03 -.507E+02 -.220E+01 0.169E+02 -.845E-02 0.324E-02 0.458E-02
0.596E+02 -.233E+03 0.198E+02 -.673E+02 0.272E+03 0.153E+02 0.772E+01 -.397E+02 -.351E+02 -.848E-02 -.558E-02 0.958E-03
-.398E+02 -.373E+03 -.480E+02 0.535E+02 0.413E+03 0.353E+02 -.137E+02 -.396E+02 0.128E+02 -.111E-02 0.926E-02 -.498E-02
0.581E+02 0.192E+03 -.233E+03 -.807E+02 -.201E+03 0.267E+03 0.226E+02 0.889E+01 -.343E+02 0.621E-02 0.237E-02 -.288E-02
0.434E+02 0.636E+01 -.374E+02 -.486E+02 -.931E+01 0.391E+02 0.524E+01 0.293E+01 -.169E+01 0.637E-03 -.884E-03 0.125E-04
-.401E+02 -.374E+02 0.919E+01 0.431E+02 0.419E+02 -.121E+02 -.301E+01 -.467E+01 0.281E+01 -.352E-03 0.865E-04 -.370E-03
-----------------------------------------------------------------------------------------------
0.230E+02 -.191E+02 0.193E+02 0.156E-12 0.178E-12 0.250E-12 -.230E+02 0.192E+02 -.192E+02 0.160E-02 -.768E-01 -.255E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36852 5.07788 7.66349 0.048551 -0.109976 0.032351
2.19839 5.99059 8.17509 -0.001300 0.066827 0.097533
2.79792 6.25518 1.52328 0.020215 -0.054166 -0.062677
2.47012 4.15573 5.25846 -0.157574 -0.107766 -0.143255
3.54181 4.04779 6.37179 -0.007586 -0.070955 -0.062745
4.41563 1.70466 6.31061 -0.152069 -0.158541 -0.026796
0.83683 2.64318 6.80064 -0.058320 -0.048938 -0.011943
1.27070 3.10933 5.31286 0.100405 -0.114658 0.100191
7.90093 3.63149 8.53999 -0.139041 0.016857 -0.029166
8.39832 2.55141 7.40723 0.324498 -0.084333 0.251528
7.35607 6.18608 7.39080 0.018417 0.023329 -0.055768
7.05135 4.95181 8.31075 -0.147039 -0.032610 -0.016228
6.56258 6.51180 4.77210 -0.004793 0.098379 -0.058397
7.44678 5.82478 5.85936 0.002584 0.042465 -0.062223
8.37455 8.19508 3.75975 0.210920 -0.046085 -0.063468
6.95636 7.93625 4.33950 0.026933 0.087538 -0.024072
7.60978 0.86534 1.80843 -0.003495 0.029018 -0.130185
8.49065 0.48357 2.99398 0.072293 0.103042 0.032230
3.64747 4.30850 8.76343 0.174701 -0.025879 0.056974
4.31767 6.02317 7.44809 -0.144175 0.129387 0.017166
1.93905 6.96398 7.26642 -0.002361 0.149959 -0.124393
1.93481 5.23134 1.75808 -0.091131 0.016720 0.009650
2.49307 7.28337 2.33466 -0.077894 0.131349 0.134002
4.04454 5.84102 1.87043 -0.050225 0.003445 -0.118636
3.07513 3.94842 4.05576 -0.036880 -0.111848 -0.040107
1.99038 5.42545 5.24144 0.080580 0.014842 -0.011229
4.70481 4.40672 5.77917 -0.105106 -0.111817 -0.124704
5.00587 2.00218 5.13834 0.065249 0.034062 0.012219
3.65210 0.60656 6.11876 0.021763 0.054742 0.022300
5.34347 1.37761 7.23034 -0.015208 -0.036858 0.115519
1.34170 1.40260 6.94753 0.026543 -0.041781 -0.015608
1.47741 3.48226 7.68331 -0.109533 -0.043244 -0.068956
1.70644 2.00284 4.65073 -0.012257 0.113240 0.209204
0.26481 3.65391 4.59633 -0.122480 0.057983 0.050735
6.96624 2.91724 0.20867 0.082893 -0.056484 -0.060132
8.90846 3.90039 0.37577 0.101183 -0.031220 -0.048116
8.45765 1.41587 8.17030 -0.053900 -0.085647 -0.007908
7.50684 2.32074 6.44054 -0.123184 -0.004887 -0.154947
6.40853 7.12988 7.60680 0.139890 -0.013078 0.067184
-0.50424 6.71541 7.80633 0.141255 0.049728 0.045628
6.90448 5.49165 0.52108 0.029217 -0.089519 -0.056550
5.87790 4.42053 7.90880 0.169901 -0.019251 0.063285
6.62144 5.69480 3.67994 -0.035703 -0.009277 -0.015759
5.26816 6.63768 5.14803 -0.057359 0.038435 0.062131
7.18616 4.49653 5.74149 0.043066 0.010040 0.012858
-0.30226 6.01496 5.48503 -0.100636 0.006217 0.027038
0.24369 8.29579 4.78162 -0.065902 -0.041700 -0.057476
-0.29451 7.17246 2.93141 -0.145150 0.056166 0.100232
6.76960 8.75500 5.41946 0.072548 0.041130 -0.113848
6.03434 8.23637 3.37853 0.059395 0.099748 0.010091
7.42721 -0.17813 0.93987 -0.006908 -0.056161 0.148800
6.39225 1.33548 2.21106 -0.055346 0.015845 -0.115055
0.75091 0.53494 2.53919 -0.163801 0.082237 -0.011878
8.28949 1.48276 3.90942 0.015013 -0.003644 0.028168
2.74421 6.71415 0.23568 0.023065 0.156002 0.123836
3.63044 2.72168 6.83521 0.068391 0.038632 0.122219
1.28364 5.47272 8.46579 0.090320 -0.029613 0.028977
8.14685 1.68069 1.31891 0.016566 -0.127427 -0.089824
-----------------------------------------------------------------------------------
total drift: -0.002468 0.010753 0.003605
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1284741578 eV
energy without entropy= -320.1544532486 energy(sigma->0) = -320.13713385
d Force = 0.4337130E-01[ 0.126E-01, 0.741E-01] d Energy = 0.4293697E-01 0.434E-03
d Force = 0.3089902E+02[ 0.310E+02, 0.308E+02] d Ewald = 0.3089895E+02 0.720E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.042937 1 .order -0.043371 -0.074128 -0.012615
(g-gl).g = 0.117E+00 g.g = 0.137E+00 gl.gl = 0.181E+00
g(Force) = 0.137E+00 g(Stress)= 0.000E+00 ortho =-0.312E-02
gamma = 0.64745
trial = 0.54921
opt step = 0.66795 (harmonic = 0.66183) maximal distance =0.03376997
next E = -320.129833 (d E = -0.04430)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5659892E-02 (-0.3745699E+00)
number of electron 337.9999998 magnetization
augmentation part 48.3693883 magnetization
free energy = -0.320122818244E+03 energy without entropy= -0.320149089098E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 2) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.6851142E-02 (-0.8206394E-02)
number of electron 337.9999998 magnetization
augmentation part 48.3700596 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8564
0.8564
free energy = -0.320129669386E+03 energy without entropy= -0.320155154503E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 3) ---------------------------------------
eigenvalue-minimisations : 3948
total energy-change (2. order) : 0.2337355E-04 (-0.1999892E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3698544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9229
1.0378 0.8080
free energy = -0.320129646012E+03 energy without entropy= -0.320155829290E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 4) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) :-0.2401815E-04 (-0.4628274E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3692347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2626
2.3488 0.9397 0.4994
free energy = -0.320129670031E+03 energy without entropy= -0.320155372661E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 5) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.8690113E-04 (-0.3520772E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3692084 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.3603 0.7571 0.7571 0.5210
free energy = -0.320129756932E+03 energy without entropy= -0.320155522524E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 88( 6) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.5262133E-05 (-0.6612937E-05)
number of electron 337.9999998 magnetization
augmentation part 48.3692084 magnetization
free energy = -0.320129751670E+03 energy without entropy= -0.320155531499E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4754 2 -57.6943 3 -60.5053 4 -58.7199 5 -58.5939
6 -60.8221 7 -59.1638 8 -58.9923 9 -59.2329 10 -59.2448
11 -59.1050 12 -59.0524 13 -58.8274 14 -59.0292 15 -58.6333
16 -58.7492 17 -57.5416 18 -58.2624 19 -81.4045 20 -81.3812
21 -81.0815 22 -81.5190 23 -81.3382 24 -81.1942 25 -81.5541
26 -81.7450 27 -81.6454 28 -81.7058 29 -81.4106 30 -81.5287
31 -81.9069 32 -82.3607 33 -81.6430 34 -81.8810 35 -81.8562
36 -82.1948 37 -81.8279 38 -82.0987 39 -81.8226 40 -82.0378
41 -81.7509 42 -81.8626 43 -81.6322 44 -81.6452 45 -82.0475
46 -82.0025 47 -81.4651 48 -81.5372 49 -81.7363 50 -81.6410
51 -80.8942 52 -80.7917 53 -81.2778 54 -81.4277 55 -77.2439
56 -77.6379 57 -38.3181 58 -37.8808
E-fermi : -2.4484 XC(G=0): -7.9716 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4029 2.00000
2 -28.2793 2.00000
3 -28.1456 2.00000
4 -28.0031 2.00000
5 -27.9956 2.00000
6 -27.7826 2.00000
7 -27.6757 2.00000
8 -27.5975 2.00000
9 -27.4779 2.00000
10 -27.3964 2.00000
11 -27.2809 2.00000
12 -27.1994 2.00000
13 -27.0350 2.00000
14 -26.9105 2.00000
15 -26.7198 2.00000
16 -26.6033 2.00000
17 -26.3913 2.00000
18 -26.2704 2.00000
19 -26.1983 2.00000
20 -26.1229 2.00000
21 -26.0916 2.00000
22 -25.9892 2.00000
23 -25.9486 2.00000
24 -25.9008 2.00000
25 -25.8762 2.00000
26 -25.8519 2.00000
27 -25.8080 2.00000
28 -25.7016 2.00000
29 -25.6565 2.00000
30 -25.6243 2.00000
31 -25.5724 2.00000
32 -25.5468 2.00000
33 -25.5427 2.00000
34 -25.3896 2.00000
35 -25.3819 2.00000
36 -24.8435 2.00000
37 -22.7585 2.00000
38 -22.3049 2.00000
39 -15.8508 2.00000
40 -15.7213 2.00000
41 -15.5014 2.00000
42 -15.2073 2.00000
43 -14.8663 2.00000
44 -14.5276 2.00000
45 -14.2891 2.00000
46 -13.8721 2.00000
47 -13.4448 2.00000
48 -13.0007 2.00000
49 -12.7035 2.00000
50 -12.5776 2.00000
51 -12.1928 2.00000
52 -11.7943 2.00000
53 -11.5163 2.00000
54 -11.3448 2.00000
55 -11.1098 2.00000
56 -11.0467 2.00000
57 -10.7808 2.00000
58 -10.6407 2.00000
59 -10.5195 2.00000
60 -10.4830 2.00000
61 -10.3247 2.00000
62 -10.2378 2.00000
63 -10.1612 2.00000
64 -10.1239 2.00000
65 -10.0608 2.00000
66 -9.9031 2.00000
67 -9.8748 2.00000
68 -9.7949 2.00000
69 -9.7514 2.00000
70 -9.7387 2.00000
71 -9.6763 2.00000
72 -9.6205 2.00000
73 -9.5244 2.00000
74 -9.4945 2.00000
75 -9.4516 2.00000
76 -9.3686 2.00000
77 -9.2837 2.00000
78 -9.2598 2.00000
79 -9.1832 2.00000
80 -9.0929 2.00000
81 -9.0500 2.00000
82 -9.0117 2.00000
83 -8.9230 2.00000
84 -8.8741 2.00000
85 -8.8308 2.00000
86 -8.7397 2.00000
87 -8.6573 2.00000
88 -8.5026 2.00000
89 -8.3933 2.00000
90 -8.2969 2.00000
91 -8.0736 2.00000
92 -8.0181 2.00000
93 -7.9247 2.00000
94 -7.2888 2.00000
95 -7.0871 2.00000
96 -6.9537 2.00000
97 -6.8395 2.00000
98 -6.7840 2.00000
99 -6.5904 2.00000
100 -6.5796 2.00000
101 -6.5281 2.00000
102 -6.4658 2.00000
103 -6.3944 2.00000
104 -6.3854 2.00000
105 -6.2702 2.00000
106 -6.2600 2.00000
107 -6.1785 2.00000
108 -6.1205 2.00000
109 -6.0737 2.00000
110 -6.0158 2.00000
111 -5.9602 2.00000
112 -5.9062 2.00000
113 -5.8673 2.00000
114 -5.8156 2.00000
115 -5.7934 2.00000
116 -5.7430 2.00000
117 -5.7242 2.00000
118 -5.6699 2.00000
119 -5.6199 2.00000
120 -5.6024 2.00000
121 -5.5342 2.00000
122 -5.5173 2.00000
123 -5.4766 2.00000
124 -5.4403 2.00000
125 -5.4339 2.00000
126 -5.3478 2.00000
127 -5.2920 2.00000
128 -5.2759 2.00000
129 -5.2305 2.00000
130 -5.2026 2.00000
131 -5.1707 2.00000
132 -5.1367 2.00000
133 -5.1010 2.00000
134 -5.0850 2.00000
135 -5.0192 2.00000
136 -5.0163 2.00000
137 -4.9603 2.00000
138 -4.9380 2.00000
139 -4.8804 2.00000
140 -4.8680 2.00000
141 -4.8456 2.00000
142 -4.8182 2.00000
143 -4.7977 2.00000
144 -4.7168 2.00000
145 -4.7066 2.00000
146 -4.6900 2.00000
147 -4.6644 2.00000
148 -4.6406 2.00000
149 -4.6048 2.00000
150 -4.5573 2.00000
151 -4.4068 2.00000
152 -4.3913 2.00000
153 -4.3535 2.00000
154 -4.3294 2.00000
155 -4.2973 2.00000
156 -4.2102 2.00000
157 -4.1877 2.00000
158 -4.1222 2.00000
159 -4.0966 2.00000
160 -4.0598 2.00000
161 -3.9648 2.00000
162 -3.8566 2.00000
163 -3.5654 2.00000
164 -3.4465 2.00000
165 -3.2411 2.00000
166 -3.0796 2.00008
167 -2.8949 2.00703
168 -2.6336 2.03137
169 -2.6034 1.96682
170 3.5190 0.00000
171 3.7888 0.00000
172 4.0407 0.00000
173 4.1144 0.00000
174 4.4979 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.210 13.578 0.001 0.005 0.009 -0.002 -0.016 -0.028
13.578 18.056 0.001 0.007 0.012 -0.003 -0.021 -0.037
0.001 0.001 -4.375 0.008 -0.006 8.575 -0.016 0.012
0.005 0.007 0.008 -4.373 -0.001 -0.016 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.566
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-0.016 -0.021 -0.016 8.573 0.002 0.031 -18.944 -0.004
-0.028 -0.037 0.012 0.002 8.566 -0.024 -0.004 -18.930
total augmentation occupancy for first ion, spin component: 1
6.988 -3.227 0.168 0.306 0.329 0.031 0.064 0.077
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0.168 -0.108 1.424 0.081 -0.093 0.134 -0.012 0.006
0.306 -0.268 0.081 1.375 -0.071 -0.012 0.123 -0.007
0.329 -0.342 -0.093 -0.071 1.435 0.005 -0.007 0.119
0.031 -0.019 0.134 -0.012 0.005 0.016 -0.004 0.002
0.064 -0.043 -0.012 0.123 -0.007 -0.004 0.014 -0.001
0.077 -0.054 0.006 -0.007 0.119 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1374.52208 -3076.78173 -5150.74448 116.19468 439.90914 -88.66887
Hartree 6974.08632 5489.90628 3647.50348 134.33584 261.59793 -132.47869
E(xc) -1775.45883 -1775.38998 -1775.92162 -0.15955 0.84450 0.13515
Local -10797.35070 -7610.50399 -3719.84266 -252.16702 -645.18604 244.71304
n-local -1553.56547 -1550.99519 -1552.04791 -1.35648 4.21973 1.79958
augment 645.92623 647.17455 649.90852 0.02277 -7.82020 -3.05902
Kinetic 7257.87824 7241.72983 7260.88834 5.61209 -58.83376 -21.04192
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1247889 -28.9787147 -34.3748211 2.4823231 -5.2686931 1.3992661
in kB -37.1438297 -62.8551073 -74.5593134 5.3841823 -11.4278453 3.0350215
external PRESSURE = -58.1860835 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.984E+02 -.138E+02 -.198E+02 -.108E+03 0.132E+02 0.143E+02 0.957E+01 0.566E+00 0.557E+01 0.156E-03 -.546E-02 0.152E-02
0.835E+02 -.219E+02 -.850E+02 -.872E+02 0.116E+02 0.858E+02 0.374E+01 0.103E+02 -.655E+00 0.834E-03 0.146E-02 0.370E-02
-.178E+02 -.742E+02 -.262E+02 0.179E+02 0.742E+02 0.242E+02 -.454E-01 -.531E-01 0.182E+01 0.307E-02 0.635E-02 0.314E-02
-.125E+01 0.266E+02 0.574E+02 0.815E+00 -.330E+02 -.501E+02 0.271E+00 0.634E+01 -.747E+01 -.188E-03 -.286E-02 -.302E-03
0.693E+02 -.882E+01 -.118E+02 -.770E+02 0.138E+02 0.134E+02 0.766E+01 -.501E+01 -.161E+01 0.161E-03 -.544E-02 -.690E-03
0.313E+02 0.989E+02 -.195E+02 -.320E+02 -.980E+02 0.195E+02 0.482E+00 -.106E+01 -.235E-01 0.371E-02 0.320E-03 0.134E-02
0.402E+02 0.406E+02 0.117E+02 -.481E+02 -.380E+02 -.190E+02 0.782E+01 -.265E+01 0.722E+01 0.264E-02 -.277E-02 0.646E-03
-.212E+02 0.191E+02 0.243E+02 0.255E+02 -.157E+02 -.164E+02 -.413E+01 -.365E+01 -.780E+01 0.117E-02 -.808E-03 0.170E-02
-.408E+02 -.982E+00 -.257E+02 0.400E+02 0.385E+01 0.156E+02 0.633E+00 -.286E+01 0.101E+02 0.290E-02 -.232E-02 -.173E-02
-.512E+02 -.663E+01 -.523E+02 0.570E+02 0.146E+02 0.538E+02 -.545E+01 -.809E+01 -.124E+01 0.115E-02 -.266E-02 -.180E-02
-.155E+02 -.348E+02 -.480E+02 0.140E+02 0.263E+02 0.442E+02 0.147E+01 0.850E+01 0.375E+01 0.197E-02 0.952E-03 -.212E-02
-.834E+02 -.324E+02 -.828E+02 0.917E+02 0.329E+02 0.776E+02 -.857E+01 -.589E+00 0.513E+01 0.280E-02 -.113E-02 -.159E-02
0.252E+01 -.357E+02 0.573E+02 0.469E+01 0.401E+02 -.536E+02 -.721E+01 -.432E+01 -.377E+01 -.358E-02 0.317E-02 -.133E-02
0.309E+02 -.836E+02 0.328E+01 -.375E+02 0.911E+02 -.390E+00 0.672E+01 -.743E+01 -.294E+01 -.129E-02 -.297E-03 -.326E-02
-.723E+00 -.248E+02 0.756E+02 -.612E+01 0.305E+02 -.771E+02 0.713E+01 -.588E+01 0.134E+01 -.576E-02 -.133E-02 -.132E-02
0.745E+01 -.321E+01 0.617E+02 -.610E+00 -.371E+01 -.624E+02 -.682E+01 0.695E+01 0.712E+00 -.315E-02 0.151E-02 0.380E-04
-.368E+02 -.704E+02 0.644E+02 0.455E+02 0.760E+02 -.640E+02 -.873E+01 -.561E+01 -.644E+00 -.257E-02 -.594E-02 -.374E-02
-.809E+01 -.127E+01 0.117E+03 0.747E+00 -.496E+01 -.121E+03 0.748E+01 0.633E+01 0.408E+01 -.463E-02 -.345E-02 -.120E-02
-.271E+02 0.309E+03 -.472E+03 0.391E+02 -.340E+03 0.515E+03 -.118E+02 0.309E+02 -.426E+02 -.987E-03 -.899E-02 0.735E-02
-.397E+02 -.410E+03 -.694E+02 0.781E+02 0.449E+03 0.611E+02 -.385E+02 -.390E+02 0.835E+01 -.231E-03 -.279E-02 0.281E-02
0.152E+02 -.414E+03 0.729E+02 -.262E+02 0.455E+03 -.110E+03 0.110E+02 -.405E+02 0.367E+02 -.269E-02 -.251E-02 -.778E-03
0.184E+03 0.254E+03 -.116E+03 -.218E+03 -.295E+03 0.128E+03 0.343E+02 0.415E+02 -.114E+02 -.135E-02 0.629E-02 0.520E-02
-.418E+02 -.396E+03 -.146E+03 0.290E+02 0.441E+03 0.180E+03 0.127E+02 -.443E+02 -.345E+02 0.897E-02 0.174E-01 0.151E-01
-.301E+03 0.355E+02 -.131E+03 0.352E+03 -.524E+02 0.145E+03 -.511E+02 0.169E+02 -.143E+02 0.118E-01 -.331E-02 0.877E-02
-.172E+03 0.107E+03 0.534E+03 0.197E+03 -.114E+03 -.584E+03 -.250E+02 0.724E+01 0.495E+02 -.430E-03 -.232E-02 0.435E-02
0.530E+01 -.361E+03 0.186E+03 -.246E+02 0.414E+03 -.189E+03 0.194E+02 -.525E+02 0.292E+01 -.172E-02 -.402E-02 -.754E-02
-.130E+03 -.166E+02 0.293E+03 0.178E+03 0.314E+02 -.318E+03 -.480E+02 -.149E+02 0.246E+02 -.679E-03 -.252E-02 0.265E-02
-.738E+02 0.770E+02 0.484E+03 0.996E+02 -.654E+02 -.535E+03 -.258E+02 -.116E+02 0.509E+02 0.316E-02 -.290E-02 0.135E-01
0.171E+03 0.407E+03 0.399E+02 -.203E+03 -.453E+03 -.480E+02 0.321E+02 0.466E+02 0.808E+01 0.794E-02 0.102E-01 0.343E-02
-.504E+02 0.260E+03 -.388E+03 0.893E+02 -.275E+03 0.428E+03 -.389E+02 0.144E+02 -.393E+02 -.105E-02 0.230E-02 -.779E-02
-.162E+03 0.462E+03 -.189E+03 0.184E+03 -.516E+03 0.196E+03 -.223E+02 0.536E+02 -.646E+01 0.488E-02 -.176E-02 0.308E-02
-.960E+02 0.810E+01 -.346E+03 0.120E+03 0.194E+02 0.382E+03 -.237E+02 -.275E+02 -.357E+02 0.570E-02 -.956E-02 0.303E-02
-.190E+03 0.326E+03 0.362E+03 0.207E+03 -.371E+03 -.390E+03 -.169E+02 0.453E+02 0.283E+02 0.175E-02 -.425E-02 0.228E-02
0.160E+03 -.613E+02 0.396E+03 -.202E+03 0.833E+02 -.427E+03 0.424E+02 -.219E+02 0.315E+02 0.235E-02 -.456E-02 0.537E-02
0.277E+03 0.212E+03 -.372E+03 -.315E+03 -.239E+03 0.400E+03 0.378E+02 0.273E+02 -.281E+02 0.164E-02 -.253E-02 -.740E-03
-.250E+03 -.101E+02 -.416E+03 0.290E+03 0.206E+02 0.453E+03 -.397E+02 -.106E+02 -.371E+02 0.248E-02 -.121E-02 -.281E-02
-.831E+02 0.396E+03 -.255E+03 0.843E+02 -.442E+03 0.283E+03 -.133E+01 0.466E+02 -.280E+02 -.868E-03 -.810E-02 -.171E-02
0.148E+03 0.178E+03 0.180E+03 -.188E+03 -.190E+03 -.223E+03 0.396E+02 0.115E+02 0.426E+02 0.105E-02 -.277E-02 -.545E-02
0.212E+03 -.416E+03 -.230E+03 -.251E+03 0.457E+03 0.240E+03 0.393E+02 -.406E+02 -.100E+02 0.245E-02 0.746E-02 -.517E-02
-.264E+03 -.289E+03 -.252E+03 0.311E+03 0.314E+03 0.269E+03 -.469E+02 -.246E+02 -.168E+02 0.144E-02 -.780E-03 -.704E-03
0.575E+02 -.173E+03 -.478E+03 -.648E+02 0.195E+03 0.529E+03 0.736E+01 -.218E+02 -.504E+02 0.173E-02 -.178E-03 0.421E-02
0.182E+03 0.146E+03 -.166E+03 -.231E+03 -.167E+03 0.152E+03 0.489E+02 0.217E+02 0.147E+02 -.617E-02 -.456E-02 -.846E-02
0.714E+02 0.255E+03 0.462E+03 -.708E+02 -.288E+03 -.507E+03 -.544E+00 0.333E+02 0.447E+02 -.130E-01 0.134E-02 0.335E-02
0.406E+03 -.175E+03 0.984E+02 -.461E+03 0.180E+03 -.833E+02 0.546E+02 -.467E+01 -.151E+02 -.384E-02 0.827E-02 0.359E-02
0.471E+02 0.249E+03 0.209E+03 -.582E+02 -.303E+03 -.217E+03 0.111E+02 0.540E+02 0.790E+01 -.315E-03 -.988E-02 -.676E-02
-.284E+03 -.864E+02 0.129E+03 0.338E+03 0.938E+02 -.144E+03 -.539E+02 -.736E+01 0.156E+02 0.264E-02 0.268E-02 -.628E-02
-.366E+03 -.538E+02 -.170E+03 0.403E+03 0.571E+02 0.210E+03 -.374E+02 -.337E+01 -.398E+02 -.285E-02 0.180E-03 -.445E-02
-.149E+03 0.220E+03 0.323E+03 0.165E+03 -.260E+03 -.356E+03 -.162E+02 0.407E+02 0.329E+02 -.346E-02 -.927E-02 -.599E-02
0.113E+03 -.204E+03 -.202E+03 -.121E+03 0.238E+03 0.245E+03 0.834E+01 -.336E+02 -.429E+02 0.716E-02 -.371E-02 -.800E-02
0.419E+03 -.110E+03 0.340E+03 -.458E+03 0.122E+03 -.378E+03 0.390E+02 -.127E+02 0.381E+02 -.206E-02 0.198E-02 0.133E-01
0.930E+02 0.175E+03 0.194E+03 -.101E+03 -.215E+03 -.228E+03 0.820E+01 0.396E+02 0.348E+02 -.499E-02 -.113E-02 -.337E-02
0.441E+03 -.170E+03 0.262E+02 -.490E+03 0.189E+03 -.116E+02 0.485E+02 -.189E+02 -.147E+02 0.159E-02 -.630E-02 -.492E-02
-.467E+03 -.752E+02 0.278E+03 0.518E+03 0.776E+02 -.295E+03 -.506E+02 -.228E+01 0.168E+02 -.422E-02 -.319E-03 -.518E-03
0.593E+02 -.234E+03 0.193E+02 -.669E+02 0.274E+03 0.159E+02 0.766E+01 -.398E+02 -.351E+02 -.510E-02 -.584E-02 -.311E-02
-.397E+02 -.374E+03 -.481E+02 0.534E+02 0.413E+03 0.356E+02 -.137E+02 -.396E+02 0.127E+02 -.115E-02 0.116E-01 -.837E-02
0.583E+02 0.192E+03 -.232E+03 -.808E+02 -.201E+03 0.267E+03 0.225E+02 0.894E+01 -.344E+02 0.548E-02 0.121E-02 0.263E-03
0.433E+02 0.648E+01 -.375E+02 -.485E+02 -.944E+01 0.392E+02 0.522E+01 0.293E+01 -.171E+01 0.971E-07 -.454E-03 0.107E-03
-.401E+02 -.372E+02 0.916E+01 0.431E+02 0.417E+02 -.121E+02 -.301E+01 -.465E+01 0.282E+01 -.929E-03 -.137E-02 -.151E-03
-----------------------------------------------------------------------------------------------
0.231E+02 -.181E+02 0.201E+02 -.355E-13 0.497E-12 0.124E-12 -.231E+02 0.182E+02 -.201E+02 0.155E-01 -.576E-01 0.165E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36872 5.07673 7.66572 0.037452 -0.069989 0.034419
2.19864 5.99161 8.17689 0.004886 0.019335 0.133201
2.79980 6.25824 1.52538 0.003740 -0.037515 -0.139976
2.46984 4.15425 5.25930 -0.159217 -0.063935 -0.166539
3.54119 4.04714 6.37244 0.029105 -0.034612 -0.036599
4.41732 1.70548 6.31217 -0.190266 -0.160442 -0.036837
0.83899 2.64177 6.80281 -0.101522 -0.019448 -0.044767
1.27069 3.11003 5.31406 0.128803 -0.221598 0.088248
7.90209 3.63127 8.53927 -0.173992 0.005766 -0.012798
8.39847 2.55018 7.40657 0.371145 -0.079046 0.306528
7.35710 6.18633 7.39015 -0.016106 0.013352 -0.052625
7.05413 4.95187 8.31018 -0.268821 -0.043767 -0.024591
6.56086 6.51228 4.77147 -0.000530 0.101602 -0.029673
7.44592 5.82479 5.85772 0.032869 0.039005 -0.048360
8.37248 8.19592 3.75804 0.274203 -0.124468 -0.130916
6.95646 7.93711 4.33908 0.015159 0.028131 -0.038240
7.60778 0.86313 1.80544 -0.012329 0.025946 -0.188754
8.48750 0.48286 2.99053 0.125734 0.095483 0.029050
3.64747 4.30786 8.76555 0.171787 -0.032247 0.057316
4.31819 6.02246 7.45139 -0.154480 0.122710 0.009317
1.93694 6.96086 7.26655 -0.006532 0.179840 -0.152252
1.93347 5.23631 1.75957 -0.066297 0.038280 0.012018
2.49866 7.28749 2.33547 -0.087398 0.135843 0.145556
4.04552 5.84137 1.87027 -0.053346 -0.003031 -0.119670
3.07495 3.94675 4.05679 -0.028239 -0.116260 -0.043509
1.98920 5.42447 5.23976 0.095688 -0.005242 0.002511
4.70496 4.40824 5.78147 -0.127256 -0.116982 -0.145604
5.00819 2.00265 5.14118 0.068862 0.041817 -0.025846
3.65293 0.60763 6.12066 0.021198 0.055822 0.013896
5.34366 1.37861 7.23077 0.030145 -0.051980 0.167557
1.34365 1.40248 6.94962 0.036831 -0.079876 -0.016578
1.47908 3.48029 7.68527 -0.109318 -0.025174 -0.054431
1.70641 2.00118 4.65044 -0.028680 0.166506 0.248907
0.26517 3.65229 4.59752 -0.141919 0.074131 0.047445
6.96641 2.91802 0.20941 0.097798 -0.045100 -0.082100
8.90861 3.90067 0.37533 0.119500 -0.035069 -0.044373
8.45673 1.41417 8.17047 -0.055061 -0.068700 -0.027826
7.50866 2.32083 6.43983 -0.146571 -0.015504 -0.180884
6.40973 7.13097 7.60711 0.150028 -0.033305 0.061313
-0.50413 6.71401 7.80740 0.171644 0.068911 0.031876
6.90583 5.49186 0.52089 0.040206 -0.102774 -0.083635
5.87740 4.42109 7.90770 0.269246 -0.002268 0.095001
6.61499 5.69508 3.68011 -0.032189 -0.012287 -0.026790
5.26771 6.64048 5.15226 -0.052740 0.042549 0.049459
7.18652 4.49585 5.74003 0.046309 0.036616 0.012607
-0.30259 6.01621 5.48325 -0.124269 -0.001722 0.030217
0.24408 8.29590 4.77782 -0.081429 -0.037879 -0.068755
-0.29708 7.17045 2.92802 -0.167434 0.119780 0.149995
6.77431 8.75390 5.41899 0.051078 0.084172 -0.058920
6.03199 8.23793 3.38117 0.051824 0.114536 -0.010001
7.42382 -0.18141 0.93736 0.000452 -0.056137 0.158880
6.39029 1.33402 2.20604 -0.067181 0.022687 -0.099719
0.74891 0.53581 2.53571 -0.190575 0.068087 -0.006493
8.28723 1.48229 3.90479 0.005785 0.021338 0.050013
2.74497 6.71867 0.23522 0.028593 0.118866 0.187330
3.63229 2.72295 6.83649 0.056403 0.016060 0.129219
1.28536 5.47273 8.47179 0.093782 -0.025559 0.020255
8.14501 1.67700 1.31313 0.013443 -0.135258 -0.074075
-----------------------------------------------------------------------------------
total drift: 0.006646 0.001955 0.006601
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1297516696 eV
energy without entropy= -320.1555314988 energy(sigma->0) = -320.13834495
d Force = 0.1326802E-02[-0.739E-04, 0.273E-02] d Energy = 0.1277512E-02 0.493E-04
d Force = 0.6716043E+01[ 0.672E+01, 0.671E+01] d Ewald = 0.6716041E+01 0.204E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5215647E-01 (-0.4410502E+01)
number of electron 337.9999998 magnetization
augmentation part 48.3698840 magnetization
free energy = -0.320077600458E+03 energy without entropy= -0.320103694621E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 2) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.8170683E-01 (-0.9716959E-01)
number of electron 337.9999998 magnetization
augmentation part 48.3782634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
0.8852
free energy = -0.320159307284E+03 energy without entropy= -0.320184222847E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) : 0.3170053E-03 (-0.1754593E-02)
number of electron 337.9999998 magnetization
augmentation part 48.3723530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
0.9974 1.3663
free energy = -0.320158990279E+03 energy without entropy= -0.320185139630E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 4) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.8507005E-03 (-0.7945236E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3688830 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2551
2.3162 0.9407 0.5085
free energy = -0.320159840979E+03 energy without entropy= -0.320184636478E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 5) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) :-0.6771581E-03 (-0.4720070E-03)
number of electron 337.9999998 magnetization
augmentation part 48.3691450 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0825
2.3612 0.7951 0.6690 0.5045
free energy = -0.320160518138E+03 energy without entropy= -0.320185915073E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 6) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.9324191E-04 (-0.5883061E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3693384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
2.4636 1.0737 1.0737 0.8144 0.4937
free energy = -0.320160424896E+03 energy without entropy= -0.320185752726E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 7) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4740473E-04 (-0.6088207E-04)
number of electron 337.9999998 magnetization
augmentation part 48.3695638 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1250
2.4701 0.4959 0.9570 0.9570 0.9349 0.9349
free energy = -0.320160377491E+03 energy without entropy= -0.320185684363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 89( 8) ---------------------------------------
eigenvalue-minimisations : 3531
total energy-change (2. order) : 0.2714580E-05 (-0.6163926E-05)
number of electron 337.9999998 magnetization
augmentation part 48.3695638 magnetization
free energy = -0.320160374776E+03 energy without entropy= -0.320185705988E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4647 2 -57.6783 3 -60.5060 4 -58.7318 5 -58.5905
6 -60.8350 7 -59.1966 8 -59.0086 9 -59.2298 10 -59.2404
11 -59.0837 12 -59.0510 13 -58.8104 14 -59.0131 15 -58.6185
16 -58.7318 17 -57.5281 18 -58.2463 19 -81.4211 20 -81.3578
21 -81.0614 22 -81.5246 23 -81.2893 24 -81.2508 25 -81.5780
26 -81.7285 27 -81.6392 28 -81.6937 29 -81.5095 30 -81.4982
31 -81.9385 32 -82.3824 33 -81.7006 34 -81.8300 35 -81.8840
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.577 18.054 0.001 0.007 0.012 -0.003 -0.022 -0.037
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total augmentation occupancy for first ion, spin component: 1
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0.078 -0.055 0.006 -0.007 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1402.45675 -3068.59838 -5154.86521 126.50914 437.37635 -87.11867
Hartree 6948.44486 5491.79970 3647.76659 138.35820 259.65551 -129.94497
E(xc) -1775.47487 -1775.37416 -1775.94201 -0.14012 0.84277 0.13071
Local -10744.19152 -7619.26856 -3716.80138 -265.22617 -640.63548 240.51238
n-local -1553.61146 -1551.04544 -1551.99580 -1.38047 4.15896 1.99887
augment 645.97062 647.09402 649.94827 -0.09509 -7.82148 -3.13874
Kinetic 7258.64323 7240.47178 7261.37967 4.55968 -58.52959 -21.68940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7943875 -29.0395330 -34.6283615 2.5851718 -4.9529623 0.7501906
in kB -36.4271859 -62.9870229 -75.1092448 5.6072621 -10.7430223 1.6271706
external PRESSURE = -58.1744845 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.250E+02 -.188E+02 0.232E+02 -.497E-13 0.348E-12 0.835E-13 -.250E+02 0.189E+02 -.232E+02 0.389E-01 -.636E-01 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37041 5.07116 7.67369 -0.070514 0.146986 0.048687
2.19956 5.99536 8.18626 0.087880 0.038592 0.034676
2.80584 6.26688 1.52816 -0.134329 0.183357 -0.083292
2.46455 4.14783 5.25735 0.037844 0.093503 -0.009181
3.54003 4.04413 6.37350 0.001268 0.049881 0.032033
4.41739 1.70365 6.31607 0.046567 0.066898 0.050974
0.84298 2.63678 6.80844 -0.077571 -0.011312 -0.045352
1.27424 3.10611 5.32027 -0.159187 -0.137368 -0.025750
7.90093 3.63074 8.53665 0.067365 -0.042898 0.057800
8.40922 2.54414 7.41297 -0.177654 -0.079464 -0.084759
7.35989 6.18746 7.38664 0.045507 -0.026197 0.032528
7.05546 4.95086 8.30769 -0.112065 0.034972 -0.082608
6.55541 6.51659 4.76867 -0.046652 0.022651 0.072836
7.44409 5.82593 5.85120 0.009086 0.029535 0.046679
8.37356 8.19514 3.74901 -0.001618 -0.078690 -0.159555
6.95718 7.94063 4.33670 0.066084 -0.097171 -0.101389
7.60114 0.85688 1.79079 -0.102817 -0.066839 -0.030987
8.48106 0.48328 2.98043 0.027382 0.026917 -0.031479
3.65222 4.30495 8.77380 0.151187 -0.029954 0.021120
4.31554 6.02361 7.46207 -0.084947 0.058321 -0.028735
1.93007 6.95597 7.26274 0.051258 0.052657 0.006864
1.92739 5.25307 1.76462 0.024603 0.106099 0.001102
2.51389 7.30423 2.34206 -0.044156 -0.047472 0.049889
4.04713 5.84237 1.86649 -0.033889 -0.031501 -0.084345
3.07360 3.93829 4.05883 -0.028491 -0.134533 -0.095750
1.98810 5.42123 5.23454 0.083810 -0.072803 0.008874
4.70189 4.40977 5.78470 -0.091863 -0.072957 -0.204179
5.01741 2.00529 5.14944 -0.002799 0.003692 -0.038785
3.65616 0.61257 6.12703 -0.090593 -0.092077 -0.053327
5.34510 1.38035 7.23674 0.011607 -0.086198 0.172806
1.35080 1.39989 6.95577 0.037814 -0.156961 -0.018886
1.48134 3.47337 7.68993 -0.050053 0.067201 0.002453
1.70553 2.00054 4.65640 0.004504 0.041383 0.198017
0.26236 3.64925 4.60260 -0.035181 0.005910 0.138191
6.96968 2.91926 0.20945 0.052345 -0.060753 -0.080440
8.91238 3.90060 0.37272 0.046694 -0.025922 -0.062738
8.45232 1.40690 8.17025 -0.005753 -0.053893 -0.049761
7.51036 2.32067 6.43261 0.206293 0.028289 0.155739
6.41769 7.13349 7.60981 0.092192 -0.011873 0.045612
-0.49904 6.71153 7.81168 0.098006 0.019225 -0.062546
6.91121 5.48968 0.51798 0.022845 -0.072054 -0.027896
5.88326 4.42278 7.90684 0.059401 -0.064065 0.033982
6.59374 5.69563 3.67990 -0.036052 0.028595 -0.022898
5.26482 6.65047 5.16697 0.038706 0.055102 -0.016560
7.18895 4.49471 5.73579 0.020416 0.115878 0.006453
-0.30705 6.02011 5.47850 -0.019800 0.010926 -0.021598
0.24308 8.29523 4.76393 0.057859 -0.030968 0.019679
-0.30982 7.16742 2.92145 -0.071395 0.048233 0.063923
6.79061 8.75275 5.41589 -0.005809 0.198565 0.113140
6.02599 8.24603 3.38922 0.012675 0.155429 -0.087833
7.41312 -0.19329 0.93383 0.012244 -0.114153 0.094048
6.38226 1.33003 2.18746 -0.035970 0.047004 -0.091615
0.73735 0.54047 2.52454 -0.000981 0.069112 -0.060664
8.28028 1.48140 3.89156 -0.020050 0.102827 0.118900
2.74817 6.73622 0.23896 -0.036449 -0.050716 0.117021
3.63970 2.72742 6.84411 0.015762 -0.112553 0.107318
1.29338 5.47205 8.49130 0.036485 -0.002254 0.019492
8.13959 1.66161 1.29284 0.050949 -0.044140 -0.107931
-----------------------------------------------------------------------------------
total drift: 0.003584 0.004079 0.001374
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1603747764 eV
energy without entropy= -320.1857059881 energy(sigma->0) = -320.16881851
d Force = 0.3074344E-01[ 0.108E-01, 0.506E-01] d Energy = 0.3062311E-01 0.120E-03
d Force = 0.2387143E+02[ 0.240E+02, 0.238E+02] d Ewald = 0.2387193E+02-0.505E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.030623 1 .order -0.030743 -0.050648 -0.010839
(g-gl).g = 0.896E-01 g.g = 0.888E-01 gl.gl = 0.137E+00
g(Force) = 0.888E-01 g(Stress)= 0.000E+00 ortho =-0.622E-03
gamma = 0.65403
trial = 0.57296
opt step = 0.73266 (harmonic = 0.72896) maximal distance =0.02494227
next E = -320.161883 (d E = -0.03213)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4801409E-02 (-0.3430083E+00)
number of electron 337.9999996 magnetization
augmentation part 48.3698179 magnetization
free energy = -0.320155576082E+03 energy without entropy= -0.320180985183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 2) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.6184759E-02 (-0.7403690E-02)
number of electron 337.9999996 magnetization
augmentation part 48.3707267 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8951
0.8951
free energy = -0.320161760841E+03 energy without entropy= -0.320186765363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.2496672E-04 (-0.1366781E-03)
number of electron 337.9999996 magnetization
augmentation part 48.3703331 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1069
0.9781 1.2358
free energy = -0.320161785808E+03 energy without entropy= -0.320187226560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 4) ---------------------------------------
eigenvalue-minimisations : 3801
total energy-change (2. order) :-0.6494238E-04 (-0.4886365E-04)
number of electron 337.9999996 magnetization
augmentation part 48.3697756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.3411 0.9507 0.5021
free energy = -0.320161850750E+03 energy without entropy= -0.320186876390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 5) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) :-0.4696653E-04 (-0.3156702E-04)
number of electron 337.9999996 magnetization
augmentation part 48.3698910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0845
2.3743 0.8468 0.6055 0.5117
free energy = -0.320161897717E+03 energy without entropy= -0.320187106548E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 90( 6) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.5623649E-05 (-0.4987678E-05)
number of electron 337.9999996 magnetization
augmentation part 48.3698910 magnetization
free energy = -0.320161892093E+03 energy without entropy= -0.320187094073E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4623 2 -57.6747 3 -60.5076 4 -58.7358 5 -58.5898
6 -60.8390 7 -59.2058 8 -59.0135 9 -59.2287 10 -59.2403
11 -59.0769 12 -59.0498 13 -58.8050 14 -59.0083 15 -58.6142
16 -58.7258 17 -57.5227 18 -58.2427 19 -81.4227 20 -81.3530
21 -81.0565 22 -81.5306 23 -81.2713 24 -81.2670 25 -81.5855
26 -81.7258 27 -81.6388 28 -81.6920 29 -81.5399 30 -81.4882
31 -81.9458 32 -82.3884 33 -81.7175 34 -81.8177 35 -81.8917
36 -82.1409 37 -81.9128 38 -81.9271 39 -81.8222 40 -81.9831
41 -81.7471 42 -81.9010 43 -81.6330 44 -81.6042 45 -82.0038
46 -82.0029 47 -81.5027 48 -81.5505 49 -81.7595 50 -81.6304
51 -80.9030 52 -80.7677 53 -81.2999 54 -81.4281 55 -77.2380
56 -77.6401 57 -38.3102 58 -37.9279
E-fermi : -2.4264 XC(G=0): -7.9729 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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165 -3.2589 2.00000
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167 -2.8939 2.00464
168 -2.6119 2.03163
169 -2.5816 1.96733
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201 8.0231 0.00000
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203 8.3321 0.00000
204 8.4066 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3619 2.00000
2 -28.3613 2.00000
3 -28.1557 2.00000
4 -28.0198 2.00000
5 -27.9649 2.00000
6 -27.7571 2.00000
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14 -26.9229 2.00000
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29 -25.6849 2.00000
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31 -25.5911 2.00000
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35 -25.4015 2.00000
36 -24.8353 2.00000
37 -22.7744 2.00000
38 -22.2707 2.00000
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41 -15.4900 2.00000
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165 -3.2905 2.00000
166 -3.0472 2.00010
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1410.16265 -3066.34920 -5156.09579 129.41930 436.68813 -86.65393
Hartree 6941.42501 5492.29360 3647.73513 139.50392 259.12561 -129.21627
E(xc) -1775.47770 -1775.36818 -1775.94625 -0.13460 0.84224 0.12949
Local -10729.58372 -7621.63471 -3715.75595 -268.92413 -639.39674 239.29639
n-local -1553.62290 -1551.05517 -1551.97725 -1.38729 4.14133 2.05322
augment 645.98366 647.07297 649.96148 -0.12919 -7.82158 -3.16114
Kinetic 7258.85101 7240.12334 7261.52101 4.25981 -58.43892 -21.87177
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7057861 -29.0358469 -34.6761113 2.6078251 -4.8599443 0.5759972
in kB -36.2350087 -62.9790276 -75.2128147 5.6563973 -10.5412654 1.2493433
external PRESSURE = -58.1422836 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.371E+03 -.536E+02 -.170E+03 0.409E+03 0.570E+02 0.210E+03 -.378E+02 -.343E+01 -.402E+02 -.279E-02 0.307E-02 -.146E-01
-.148E+03 0.224E+03 0.322E+03 0.164E+03 -.265E+03 -.356E+03 -.156E+02 0.413E+02 0.332E+02 -.596E-02 0.486E-02 -.248E-02
0.110E+03 -.206E+03 -.206E+03 -.117E+03 0.240E+03 0.250E+03 0.757E+01 -.340E+02 -.435E+02 0.794E-02 -.357E-02 -.953E-02
0.421E+03 -.112E+03 0.336E+03 -.461E+03 0.125E+03 -.374E+03 0.395E+02 -.130E+02 0.377E+02 -.992E-03 0.549E-02 0.616E-02
0.945E+02 0.176E+03 0.191E+03 -.103E+03 -.216E+03 -.226E+03 0.853E+01 0.401E+02 0.345E+02 -.159E-02 -.192E-02 -.885E-03
0.442E+03 -.170E+03 0.219E+02 -.490E+03 0.189E+03 -.749E+01 0.484E+02 -.189E+02 -.145E+02 -.190E-02 -.680E-02 -.111E-01
-.469E+03 -.768E+02 0.276E+03 0.520E+03 0.794E+02 -.293E+03 -.509E+02 -.252E+01 0.171E+02 -.554E-02 0.437E-03 -.237E-02
0.584E+02 -.239E+03 0.178E+02 -.662E+02 0.280E+03 0.177E+02 0.777E+01 -.401E+02 -.353E+02 0.392E-02 -.928E-02 -.855E-02
-.391E+02 -.375E+03 -.445E+02 0.525E+02 0.415E+03 0.319E+02 -.134E+02 -.401E+02 0.128E+02 0.226E-02 0.159E-01 0.357E-02
0.580E+02 0.192E+03 -.233E+03 -.794E+02 -.201E+03 0.268E+03 0.214E+02 0.887E+01 -.351E+02 0.292E-02 0.133E-02 0.675E-02
0.429E+02 0.711E+01 -.377E+02 -.481E+02 -.101E+02 0.395E+02 0.519E+01 0.299E+01 -.180E+01 0.156E-03 -.531E-03 0.711E-03
-.404E+02 -.367E+02 0.911E+01 0.435E+02 0.414E+02 -.121E+02 -.307E+01 -.466E+01 0.291E+01 -.199E-03 -.175E-02 -.526E-03
-----------------------------------------------------------------------------------------------
0.255E+02 -.190E+02 0.241E+02 -.102E-11 0.156E-12 -.643E-12 -.256E+02 0.191E+02 -.241E+02 0.376E-01 -.601E-01 0.333E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37088 5.06960 7.67592 -0.100382 0.206754 0.053153
2.19982 5.99640 8.18887 0.109947 0.043498 0.006550
2.80752 6.26928 1.52894 -0.172129 0.247421 -0.067412
2.46308 4.14603 5.25680 0.093153 0.138492 0.034443
3.53970 4.04329 6.37379 -0.006667 0.074267 0.051105
4.41741 1.70313 6.31716 0.115672 0.133183 0.077031
0.84410 2.63539 6.81001 -0.071278 -0.008889 -0.046095
1.27523 3.10502 5.32200 -0.240005 -0.113595 -0.055763
7.90061 3.63059 8.53592 0.134203 -0.056137 0.076936
8.41221 2.54245 7.41475 -0.325942 -0.077820 -0.187149
7.36067 6.18778 7.38567 0.063260 -0.036736 0.056188
7.05583 4.95058 8.30700 -0.067213 0.058018 -0.098493
6.55389 6.51779 4.76788 -0.060724 0.000493 0.101684
7.44358 5.82624 5.84939 0.001621 0.026354 0.072605
8.37386 8.19492 3.74650 -0.080056 -0.066981 -0.169777
6.95738 7.94161 4.33604 0.079027 -0.132445 -0.120147
7.59929 0.85514 1.78670 -0.129280 -0.093950 0.010964
8.47926 0.48340 2.97762 -0.000794 0.007839 -0.048151
3.65355 4.30414 8.77610 0.145832 -0.031272 0.013098
4.31480 6.02393 7.46505 -0.066830 0.039257 -0.039076
1.92816 6.95461 7.26168 0.067756 0.017396 0.051977
1.92570 5.25774 1.76602 0.052861 0.127180 -0.003166
2.51813 7.30890 2.34389 -0.032355 -0.095794 0.026464
4.04758 5.84265 1.86544 -0.029133 -0.039830 -0.074684
3.07323 3.93593 4.05940 -0.028443 -0.139191 -0.110208
1.98780 5.42033 5.23308 0.081420 -0.093429 0.010663
4.70104 4.41020 5.78560 -0.083534 -0.061097 -0.219801
5.01998 2.00603 5.15174 -0.024683 -0.007412 -0.040984
3.65706 0.61395 6.12881 -0.122462 -0.133329 -0.072760
5.34550 1.38083 7.23840 0.007518 -0.096036 0.175180
1.35279 1.39917 6.95748 0.039478 -0.181307 -0.019769
1.48196 3.47144 7.69123 -0.032803 0.093403 0.018673
1.70529 2.00036 4.65806 0.014120 0.006201 0.183402
0.26158 3.64840 4.60401 -0.004281 -0.013199 0.163627
6.97059 2.91960 0.20946 0.040192 -0.064599 -0.080298
8.91343 3.90058 0.37199 0.026332 -0.023125 -0.068040
8.45109 1.40487 8.17019 0.008083 -0.052307 -0.054705
7.51083 2.32063 6.43059 0.299516 0.038843 0.244350
6.41990 7.13419 7.61056 0.076428 -0.006871 0.040955
-0.49762 6.71083 7.81287 0.079278 0.006785 -0.087890
6.91271 5.48907 0.51717 0.018235 -0.063987 -0.013397
5.88489 4.42325 7.90660 -0.000044 -0.081609 0.017052
6.58781 5.69579 3.67984 -0.036345 0.041288 -0.020029
5.26401 6.65325 5.17108 0.061661 0.058802 -0.035243
7.18962 4.49440 5.73461 0.013106 0.138359 0.004606
-0.30830 6.02120 5.47717 0.008219 0.014550 -0.035925
0.24280 8.29504 4.76006 0.095508 -0.028814 0.042857
-0.31337 7.16658 2.91962 -0.044621 0.027506 0.039053
6.79515 8.75242 5.41502 -0.021664 0.230337 0.160062
6.02432 8.24828 3.39147 0.001858 0.167072 -0.109450
7.41014 -0.19661 0.93285 0.015530 -0.132826 0.074307
6.38002 1.32892 2.18228 -0.026407 0.053618 -0.090629
0.73412 0.54176 2.52142 0.050618 0.069528 -0.074485
8.27834 1.48115 3.88788 -0.026431 0.123707 0.136092
2.74906 6.74112 0.24001 -0.053582 -0.095622 0.097735
3.64176 2.72866 6.84623 0.004169 -0.148903 0.101808
1.29561 5.47186 8.49673 0.021632 0.005266 0.018679
8.13808 1.65732 1.28719 0.061860 -0.018305 -0.117772
-----------------------------------------------------------------------------------
total drift: 0.003817 -0.005465 0.003357
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1618920933 eV
energy without entropy= -320.1870940735 energy(sigma->0) = -320.17029275
d Force = 0.1544050E-02[ 0.668E-04, 0.302E-02] d Energy = 0.1517317E-02 0.267E-04
d Force = 0.6687185E+01[ 0.669E+01, 0.668E+01] d Ewald = 0.6687200E+01-0.150E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4859169E-01 (-0.4087480E+01)
number of electron 338.0000003 magnetization
augmentation part 48.3686791 magnetization
free energy = -0.320113306022E+03 energy without entropy= -0.320138202384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.7612171E-01 (-0.9033569E-01)
number of electron 338.0000003 magnetization
augmentation part 48.3807991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8973
0.8973
free energy = -0.320189427731E+03 energy without entropy= -0.320215144232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 3) ---------------------------------------
eigenvalue-minimisations : 3891
total energy-change (2. order) :-0.4200667E-04 (-0.1369368E-02)
number of electron 338.0000003 magnetization
augmentation part 48.3726849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4275
1.0215 1.8335
free energy = -0.320189469737E+03 energy without entropy= -0.320214631330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 4) ---------------------------------------
eigenvalue-minimisations : 3666
total energy-change (2. order) :-0.1550865E-02 (-0.9449208E-03)
number of electron 338.0000003 magnetization
augmentation part 48.3705213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
2.3165 0.9440 0.5317
free energy = -0.320191020603E+03 energy without entropy= -0.320217300496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 5) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) :-0.1991112E-04 (-0.2889633E-03)
number of electron 338.0000003 magnetization
augmentation part 48.3699549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0785
2.3620 0.8693 0.5414 0.5414
free energy = -0.320191040514E+03 energy without entropy= -0.320216407214E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1203182E-03 (-0.4423866E-04)
number of electron 338.0000003 magnetization
augmentation part 48.3701992 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.4357 0.9681 0.9681 0.8279 0.5298
free energy = -0.320190920195E+03 energy without entropy= -0.320216367213E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 7) ---------------------------------------
eigenvalue-minimisations : 3702
total energy-change (2. order) : 0.6261224E-04 (-0.4815029E-04)
number of electron 338.0000003 magnetization
augmentation part 48.3707391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1381
2.4737 0.9933 0.9933 0.9170 0.9170 0.5343
free energy = -0.320190857583E+03 energy without entropy= -0.320216314166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 91( 8) ---------------------------------------
eigenvalue-minimisations : 3405
total energy-change (2. order) :-0.5908696E-06 (-0.5137722E-05)
number of electron 338.0000003 magnetization
augmentation part 48.3707391 magnetization
free energy = -0.320190858174E+03 energy without entropy= -0.320216291126E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4641 2 -57.6804 3 -60.4953 4 -58.7222 5 -58.5898
6 -60.8251 7 -59.1708 8 -59.0062 9 -59.1994 10 -59.2272
11 -59.0656 12 -59.0425 13 -58.8221 14 -59.0132 15 -58.6411
16 -58.7224 17 -57.5412 18 -58.2616 19 -81.3926 20 -81.3656
21 -81.0525 22 -81.5095 23 -81.2916 24 -81.2077 25 -81.5595
26 -81.7572 27 -81.6508 28 -81.6908 29 -81.4985 30 -81.4671
31 -81.8952 32 -82.3665 33 -81.7620 34 -81.8257 35 -81.8994
36 -82.1329 37 -81.9078 38 -81.9829 39 -81.8188 40 -81.9588
41 -81.7318 42 -81.9443 43 -81.6293 44 -81.6288 45 -82.0180
46 -82.0038 47 -81.4697 48 -81.6430 49 -81.6906 50 -81.6353
51 -80.9432 52 -80.7891 53 -81.3387 54 -81.4139 55 -77.2658
56 -77.6390 57 -38.2742 58 -37.9063
E-fermi : -2.4316 XC(G=0): -7.9743 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4068 2.00000
2 -28.2769 2.00000
3 -28.1373 2.00000
4 -28.0257 2.00000
5 -27.9488 2.00000
6 -27.7874 2.00000
7 -27.6696 2.00000
8 -27.5851 2.00000
9 -27.4528 2.00000
10 -27.3922 2.00000
11 -27.3100 2.00000
12 -27.2341 2.00000
13 -27.0396 2.00000
14 -26.8970 2.00000
15 -26.7986 2.00000
16 -26.6141 2.00000
17 -26.3779 2.00000
18 -26.3174 2.00000
19 -26.1884 2.00000
20 -26.1303 2.00000
21 -26.0233 2.00000
22 -25.9928 2.00000
23 -25.9302 2.00000
24 -25.9064 2.00000
25 -25.8577 2.00000
26 -25.8569 2.00000
27 -25.8345 2.00000
28 -25.6922 2.00000
29 -25.6655 2.00000
30 -25.6172 2.00000
31 -25.5943 2.00000
32 -25.5840 2.00000
33 -25.5152 2.00000
34 -25.4457 2.00000
35 -25.3685 2.00000
36 -24.8700 2.00000
37 -22.7624 2.00000
38 -22.3220 2.00000
39 -15.8130 2.00000
40 -15.6858 2.00000
41 -15.4693 2.00000
42 -15.1971 2.00000
43 -14.8440 2.00000
44 -14.4978 2.00000
45 -14.2631 2.00000
46 -13.8690 2.00000
47 -13.4355 2.00000
48 -12.9957 2.00000
49 -12.6827 2.00000
50 -12.5617 2.00000
51 -12.1837 2.00000
52 -11.7842 2.00000
53 -11.5049 2.00000
54 -11.3325 2.00000
55 -11.1021 2.00000
56 -11.0418 2.00000
57 -10.7887 2.00000
58 -10.6386 2.00000
59 -10.5046 2.00000
60 -10.4701 2.00000
61 -10.2969 2.00000
62 -10.2339 2.00000
63 -10.1388 2.00000
64 -10.1036 2.00000
65 -10.0715 2.00000
66 -9.8951 2.00000
67 -9.8785 2.00000
68 -9.7963 2.00000
69 -9.7623 2.00000
70 -9.7422 2.00000
71 -9.6547 2.00000
72 -9.6076 2.00000
73 -9.5273 2.00000
74 -9.5035 2.00000
75 -9.4507 2.00000
76 -9.3618 2.00000
77 -9.2853 2.00000
78 -9.2526 2.00000
79 -9.1938 2.00000
80 -9.0885 2.00000
81 -9.0449 2.00000
82 -9.0026 2.00000
83 -8.9330 2.00000
84 -8.8701 2.00000
85 -8.8469 2.00000
86 -8.7446 2.00000
87 -8.6591 2.00000
88 -8.5081 2.00000
89 -8.4331 2.00000
90 -8.2579 2.00000
91 -8.1000 2.00000
92 -7.9809 2.00000
93 -7.9566 2.00000
94 -7.2756 2.00000
95 -7.0810 2.00000
96 -6.9532 2.00000
97 -6.8367 2.00000
98 -6.7855 2.00000
99 -6.5766 2.00000
100 -6.5685 2.00000
101 -6.5118 2.00000
102 -6.4651 2.00000
103 -6.3938 2.00000
104 -6.3563 2.00000
105 -6.2907 2.00000
106 -6.2429 2.00000
107 -6.1793 2.00000
108 -6.1170 2.00000
109 -6.0690 2.00000
110 -6.0276 2.00000
111 -5.9581 2.00000
112 -5.9056 2.00000
113 -5.8662 2.00000
114 -5.8023 2.00000
115 -5.7905 2.00000
116 -5.7361 2.00000
117 -5.7159 2.00000
118 -5.6571 2.00000
119 -5.6334 2.00000
120 -5.6074 2.00000
121 -5.5403 2.00000
122 -5.5281 2.00000
123 -5.4655 2.00000
124 -5.4536 2.00000
125 -5.4380 2.00000
126 -5.3615 2.00000
127 -5.2964 2.00000
128 -5.2793 2.00000
129 -5.2235 2.00000
130 -5.1978 2.00000
131 -5.1778 2.00000
132 -5.1342 2.00000
133 -5.0927 2.00000
134 -5.0824 2.00000
135 -5.0228 2.00000
136 -5.0109 2.00000
137 -4.9602 2.00000
138 -4.9375 2.00000
139 -4.8859 2.00000
140 -4.8603 2.00000
141 -4.8502 2.00000
142 -4.8188 2.00000
143 -4.7919 2.00000
144 -4.7400 2.00000
145 -4.7177 2.00000
146 -4.7023 2.00000
147 -4.6676 2.00000
148 -4.6600 2.00000
149 -4.6186 2.00000
150 -4.5627 2.00000
151 -4.4103 2.00000
152 -4.4082 2.00000
153 -4.3727 2.00000
154 -4.3463 2.00000
155 -4.2945 2.00000
156 -4.2193 2.00000
157 -4.1921 2.00000
158 -4.1315 2.00000
159 -4.0981 2.00000
160 -4.0682 2.00000
161 -3.9598 2.00000
162 -3.8450 2.00000
163 -3.5512 2.00000
164 -3.4240 2.00000
165 -3.2405 2.00000
166 -3.0608 2.00008
167 -2.8846 2.00620
168 -2.6132 2.02548
169 -2.5886 1.97199
170 3.5446 0.00000
171 3.7809 0.00000
172 4.0490 0.00000
173 4.1431 0.00000
174 4.5439 0.00000
175 4.6130 0.00000
176 4.7248 0.00000
177 4.7858 0.00000
178 4.9801 0.00000
179 5.2246 0.00000
180 5.3100 0.00000
181 5.6527 0.00000
182 5.7107 0.00000
183 5.8409 0.00000
184 6.1974 0.00000
185 6.3705 0.00000
186 6.6084 0.00000
187 6.6748 0.00000
188 6.7791 0.00000
189 6.8806 0.00000
190 6.9559 0.00000
191 7.0984 0.00000
192 7.2003 0.00000
193 7.3124 0.00000
194 7.3371 0.00000
195 7.5275 0.00000
196 7.6811 0.00000
197 7.7427 0.00000
198 7.8382 0.00000
199 7.9096 0.00000
200 7.9137 0.00000
201 8.0309 0.00000
202 8.2350 0.00000
203 8.3240 0.00000
204 8.3927 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3746 2.00000
2 -28.3120 2.00000
3 -28.1456 2.00000
4 -28.0322 2.00000
5 -27.9472 2.00000
6 -27.7742 2.00000
7 -27.6651 2.00000
8 -27.5887 2.00000
9 -27.4554 2.00000
10 -27.3950 2.00000
11 -27.3428 2.00000
12 -27.1938 2.00000
13 -27.0485 2.00000
14 -26.8951 2.00000
15 -26.7991 2.00000
16 -26.6128 2.00000
17 -26.3755 2.00000
18 -26.3179 2.00000
19 -26.1968 2.00000
20 -26.1342 2.00000
21 -26.0320 2.00000
22 -25.9919 2.00000
23 -25.9225 2.00000
24 -25.9126 2.00000
25 -25.8591 2.00000
26 -25.8548 2.00000
27 -25.8284 2.00000
28 -25.6932 2.00000
29 -25.6637 2.00000
30 -25.6198 2.00000
31 -25.5934 2.00000
32 -25.5836 2.00000
33 -25.5233 2.00000
34 -25.4466 2.00000
35 -25.3700 2.00000
36 -24.8710 2.00000
37 -22.7630 2.00000
38 -22.3224 2.00000
39 -15.8038 2.00000
40 -15.7008 2.00000
41 -15.4762 2.00000
42 -15.1803 2.00000
43 -14.8395 2.00000
44 -14.4921 2.00000
45 -14.2873 2.00000
46 -13.8464 2.00000
47 -13.4379 2.00000
48 -13.0233 2.00000
49 -12.6566 2.00000
50 -12.5980 2.00000
51 -12.1431 2.00000
52 -11.7635 2.00000
53 -11.4604 2.00000
54 -11.4098 2.00000
55 -11.0929 2.00000
56 -11.0565 2.00000
57 -10.7631 2.00000
58 -10.6703 2.00000
59 -10.5133 2.00000
60 -10.4537 2.00000
61 -10.3617 2.00000
62 -10.2681 2.00000
63 -10.1237 2.00000
64 -10.0957 2.00000
65 -10.0427 2.00000
66 -9.9047 2.00000
67 -9.8833 2.00000
68 -9.7979 2.00000
69 -9.7555 2.00000
70 -9.7055 2.00000
71 -9.6275 2.00000
72 -9.6091 2.00000
73 -9.5381 2.00000
74 -9.4899 2.00000
75 -9.4395 2.00000
76 -9.3439 2.00000
77 -9.2856 2.00000
78 -9.2355 2.00000
79 -9.1983 2.00000
80 -9.1056 2.00000
81 -9.0907 2.00000
82 -9.0043 2.00000
83 -8.9292 2.00000
84 -8.8680 2.00000
85 -8.8512 2.00000
86 -8.7612 2.00000
87 -8.5969 2.00000
88 -8.5879 2.00000
89 -8.4306 2.00000
90 -8.2625 2.00000
91 -8.0985 2.00000
92 -7.9790 2.00000
93 -7.9502 2.00000
94 -7.2437 2.00000
95 -7.1088 2.00000
96 -7.0013 2.00000
97 -6.8105 2.00000
98 -6.7620 2.00000
99 -6.6167 2.00000
100 -6.5496 2.00000
101 -6.5098 2.00000
102 -6.4727 2.00000
103 -6.3934 2.00000
104 -6.3601 2.00000
105 -6.3250 2.00000
106 -6.2131 2.00000
107 -6.1052 2.00000
108 -6.0803 2.00000
109 -6.0441 2.00000
110 -6.0069 2.00000
111 -5.9767 2.00000
112 -5.9252 2.00000
113 -5.8821 2.00000
114 -5.8177 2.00000
115 -5.7665 2.00000
116 -5.7245 2.00000
117 -5.6979 2.00000
118 -5.6755 2.00000
119 -5.6157 2.00000
120 -5.5949 2.00000
121 -5.5735 2.00000
122 -5.5438 2.00000
123 -5.4758 2.00000
124 -5.4602 2.00000
125 -5.4209 2.00000
126 -5.3661 2.00000
127 -5.3241 2.00000
128 -5.2656 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1442.20713 -3062.91745 -5156.43215 123.37291 434.18314 -85.52789
Hartree 6913.05875 5492.48759 3646.97816 135.97538 256.71348 -127.47345
E(xc) -1775.45863 -1775.32751 -1775.91467 -0.14264 0.84095 0.12543
Local -10669.83304 -7624.50398 -3714.76851 -259.89529 -634.41003 236.42481
n-local -1553.78681 -1550.98493 -1551.86604 -1.39952 4.05158 2.14748
augment 646.10783 646.97726 649.97498 -0.06517 -7.80635 -3.20034
Kinetic 7259.91975 7238.80593 7261.03302 4.70340 -58.20572 -22.19436
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3177745 -29.5815891 -35.1137088 2.5490794 -4.6329572 0.3016844
in kB -35.3934079 -64.1627475 -76.1619677 5.5289774 -10.0489281 0.6543563
external PRESSURE = -58.5727077 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.332E+02 -.820E+02 0.485E+01 -.401E+02 0.894E+02 -.191E+01 0.685E+01 -.735E+01 -.283E+01 0.167E-02 -.909E-03 -.441E-02
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0.845E+01 0.304E+00 0.628E+02 -.161E+01 -.719E+01 -.637E+02 -.695E+01 0.701E+01 0.965E+00 0.431E-02 -.107E-02 -.511E-02
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0.134E+02 -.404E+03 0.772E+02 -.250E+02 0.443E+03 -.114E+03 0.117E+02 -.389E+02 0.372E+02 -.532E-02 0.348E-03 -.802E-02
0.187E+03 0.247E+03 -.118E+03 -.221E+03 -.287E+03 0.130E+03 0.348E+02 0.406E+02 -.117E+02 -.388E-02 0.207E-01 0.766E-02
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-.172E+03 0.109E+03 0.536E+03 0.197E+03 -.117E+03 -.585E+03 -.252E+02 0.769E+01 0.493E+02 -.422E-02 -.546E-02 -.229E-02
0.515E+01 -.361E+03 0.187E+03 -.243E+02 0.414E+03 -.190E+03 0.192E+02 -.529E+02 0.312E+01 -.214E-02 -.267E-02 -.913E-02
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-.737E+02 0.761E+02 0.481E+03 0.100E+03 -.643E+02 -.531E+03 -.265E+02 -.118E+02 0.502E+02 0.823E-02 0.374E-02 -.418E-02
0.171E+03 0.408E+03 0.427E+02 -.203E+03 -.455E+03 -.508E+02 0.326E+02 0.471E+02 0.800E+01 -.426E-02 -.303E-02 -.379E-02
-.490E+02 0.260E+03 -.385E+03 0.874E+02 -.274E+03 0.424E+03 -.384E+02 0.140E+02 -.390E+02 0.808E-02 -.117E-02 0.108E-01
-.161E+03 0.460E+03 -.189E+03 0.183E+03 -.513E+03 0.196E+03 -.225E+02 0.530E+02 -.651E+01 0.386E-02 -.106E-01 -.609E-03
-.992E+02 0.466E+01 -.346E+03 0.123E+03 0.231E+02 0.382E+03 -.237E+02 -.277E+02 -.359E+02 -.153E-02 -.586E-03 0.273E-02
-.187E+03 0.332E+03 0.364E+03 0.204E+03 -.378E+03 -.393E+03 -.174E+02 0.462E+02 0.288E+02 -.517E-02 0.343E-02 0.208E-02
0.158E+03 -.613E+02 0.394E+03 -.200E+03 0.831E+02 -.425E+03 0.421E+02 -.218E+02 0.309E+02 -.635E-03 -.287E-03 0.327E-02
0.274E+03 0.207E+03 -.372E+03 -.312E+03 -.235E+03 0.401E+03 0.380E+02 0.276E+02 -.286E+02 0.695E-02 -.254E-02 0.878E-03
-.252E+03 -.106E+02 -.417E+03 0.291E+03 0.212E+02 0.453E+03 -.396E+02 -.106E+02 -.365E+02 0.126E-02 0.101E-02 0.679E-03
-.815E+02 0.394E+03 -.249E+03 0.819E+02 -.441E+03 0.277E+03 -.410E+00 0.473E+02 -.279E+02 -.419E-02 -.778E-02 0.532E-02
0.145E+03 0.174E+03 0.182E+03 -.184E+03 -.184E+03 -.225E+03 0.387E+02 0.104E+02 0.421E+02 0.131E-01 0.438E-02 -.124E-02
0.212E+03 -.412E+03 -.226E+03 -.251E+03 0.453E+03 0.237E+03 0.390E+02 -.411E+02 -.106E+02 0.916E-02 -.202E-02 0.198E-02
-.264E+03 -.283E+03 -.247E+03 0.310E+03 0.307E+03 0.264E+03 -.463E+02 -.240E+02 -.171E+02 0.680E-02 0.521E-03 0.337E-02
0.560E+02 -.170E+03 -.481E+03 -.628E+02 0.192E+03 0.532E+03 0.682E+01 -.216E+02 -.507E+02 0.798E-02 -.101E-02 -.377E-04
0.187E+03 0.144E+03 -.159E+03 -.237E+03 -.166E+03 0.144E+03 0.500E+02 0.224E+02 0.150E+02 0.102E-01 0.161E-02 -.691E-03
0.778E+02 0.254E+03 0.457E+03 -.786E+02 -.288E+03 -.502E+03 0.822E+00 0.335E+02 0.444E+02 -.560E-02 0.177E-02 -.196E-02
0.405E+03 -.178E+03 0.886E+02 -.459E+03 0.183E+03 -.722E+02 0.539E+02 -.520E+01 -.165E+02 -.991E-03 0.455E-02 0.355E-02
0.479E+02 0.248E+03 0.211E+03 -.585E+02 -.302E+03 -.219E+03 0.106E+02 0.543E+02 0.775E+01 0.464E-02 0.553E-02 -.882E-02
-.288E+03 -.849E+02 0.131E+03 0.342E+03 0.925E+02 -.147E+03 -.542E+02 -.760E+01 0.155E+02 -.402E-02 0.322E-02 -.123E-01
-.372E+03 -.536E+02 -.167E+03 0.410E+03 0.571E+02 0.207E+03 -.375E+02 -.346E+01 -.400E+02 -.113E-02 -.479E-02 -.190E-01
-.148E+03 0.227E+03 0.322E+03 0.163E+03 -.270E+03 -.356E+03 -.153E+02 0.423E+02 0.335E+02 -.685E-02 0.828E-03 -.292E-02
0.107E+03 -.203E+03 -.205E+03 -.114E+03 0.237E+03 0.248E+03 0.700E+01 -.336E+02 -.428E+02 0.130E-01 0.313E-02 -.482E-02
0.422E+03 -.113E+03 0.331E+03 -.462E+03 0.126E+03 -.368E+03 0.397E+02 -.135E+02 0.371E+02 -.239E-03 0.790E-02 -.353E-02
0.950E+02 0.177E+03 0.190E+03 -.104E+03 -.217E+03 -.224E+03 0.856E+01 0.406E+02 0.343E+02 0.541E-03 -.998E-02 0.701E-02
0.442E+03 -.171E+03 0.183E+02 -.491E+03 0.190E+03 -.404E+01 0.485E+02 -.192E+02 -.143E+02 0.309E-03 -.697E-02 -.844E-02
-.469E+03 -.785E+02 0.273E+03 0.520E+03 0.814E+02 -.291E+03 -.511E+02 -.281E+01 0.172E+02 -.888E-02 -.369E-02 -.358E-02
0.582E+02 -.240E+03 0.190E+02 -.660E+02 0.280E+03 0.162E+02 0.775E+01 -.399E+02 -.352E+02 -.141E-02 -.271E-02 -.767E-02
-.387E+02 -.376E+03 -.403E+02 0.519E+02 0.416E+03 0.270E+02 -.133E+02 -.402E+02 0.132E+02 -.297E-02 0.813E-02 0.134E-01
0.586E+02 0.189E+03 -.233E+03 -.797E+02 -.198E+03 0.269E+03 0.211E+02 0.854E+01 -.355E+02 0.535E-02 0.358E-03 0.405E-02
0.426E+02 0.756E+01 -.377E+02 -.477E+02 -.105E+02 0.396E+02 0.513E+01 0.301E+01 -.184E+01 -.393E-03 0.256E-03 0.107E-02
-.405E+02 -.359E+02 0.875E+01 0.436E+02 0.404E+02 -.117E+02 -.308E+01 -.457E+01 0.294E+01 -.375E-03 -.170E-02 0.742E-03
-----------------------------------------------------------------------------------------------
0.242E+02 -.199E+02 0.226E+02 -.888E-12 0.696E-12 0.410E-12 -.242E+02 0.199E+02 -.226E+02 0.297E-01 0.206E-01 -.499E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36943 5.07074 7.68448 -0.009771 0.134952 0.081128
2.20384 6.00097 8.19730 -0.053416 -0.029628 0.010654
2.80780 6.28409 1.52941 -0.050619 0.091743 0.066105
2.46115 4.14443 5.25609 0.113402 -0.081860 0.109528
3.53849 4.04281 6.37622 -0.045686 0.040571 0.068987
4.42084 1.70540 6.32284 0.108845 0.010733 0.105080
0.84553 2.63074 6.81361 -0.011781 -0.122706 0.053288
1.27135 3.09826 5.32584 -0.097857 0.121626 0.111864
7.90351 3.62849 8.53586 0.154522 -0.030012 -0.062643
8.41214 2.53486 7.41492 -0.074701 0.069363 -0.041378
7.36497 6.18770 7.38423 0.084978 0.004413 0.069114
7.05504 4.95139 8.30194 0.210261 -0.028249 0.005963
6.54733 6.52160 4.76839 -0.014055 -0.030576 0.069651
7.44203 5.82801 5.84578 0.022498 0.078409 0.112953
8.37246 8.19228 3.73361 -0.128767 0.089861 0.094703
6.96032 7.94083 4.33044 -0.095643 0.130091 0.072733
7.58968 0.84690 1.77414 -0.009529 0.044023 0.031441
8.47357 0.48400 2.96733 -0.061973 0.069330 0.026405
3.66198 4.30068 8.78374 0.054088 0.071711 -0.092896
4.31053 6.02609 7.47329 0.065605 0.045701 -0.080785
1.92410 6.95083 7.25985 0.124164 -0.055228 0.165400
1.92190 5.27619 1.77037 0.023946 0.123485 -0.000186
2.53057 7.32082 2.35046 -0.034197 -0.061319 0.027405
4.04815 5.84237 1.85993 -0.080847 0.015057 -0.052289
3.07122 3.92443 4.05798 -0.050778 -0.103786 -0.046633
1.98921 5.41476 5.22880 0.032929 0.029472 -0.010092
4.69590 4.40977 5.78202 -0.028511 -0.005460 -0.171170
5.02736 2.00813 5.15780 -0.068022 -0.041257 0.038993
3.65632 0.61440 6.13229 -0.000963 -0.026711 -0.075031
5.34699 1.37955 7.24876 -0.027313 -0.097440 0.080337
1.36023 1.39160 6.96231 -0.050523 -0.016367 -0.018479
1.48298 3.46808 7.69588 -0.044156 0.061199 -0.040180
1.70493 1.99997 4.66865 0.027573 -0.208311 0.013727
0.25900 3.64534 4.61325 -0.093006 -0.018383 0.091755
6.97463 2.91880 0.20715 -0.014718 -0.072072 -0.015931
8.91752 3.89985 0.36771 0.026046 -0.014688 -0.012403
8.44744 1.39695 8.16839 0.013080 -0.093983 -0.035207
7.52107 2.32163 6.43137 0.054530 -0.017947 0.031575
6.42913 7.13621 7.61413 0.011179 0.023141 0.031615
-0.49082 6.70884 7.81406 0.010679 -0.060179 -0.139837
6.91796 5.48529 0.51422 -0.016417 -0.008318 0.026328
5.89004 4.42235 7.90634 -0.213255 -0.107745 -0.079644
6.56807 5.69748 3.67907 -0.032288 0.076548 0.037677
5.26327 6.66375 5.18298 0.038003 0.068706 -0.047103
7.19214 4.49743 5.73101 -0.039688 0.063993 -0.001856
-0.31198 6.02505 5.47194 0.077733 0.033411 -0.071820
0.24471 8.29360 4.74910 0.065261 -0.027251 -0.046432
-0.32588 7.16472 2.91499 0.074756 -0.129868 -0.141141
6.80884 8.75813 5.41697 0.010508 0.042819 -0.032545
6.01911 8.26028 3.39535 0.071675 0.110713 -0.050095
7.40120 -0.21093 0.93191 -0.002886 -0.199100 0.021368
6.37219 1.32698 2.16330 -0.032913 0.057665 -0.072322
0.72543 0.54788 2.50943 0.099186 0.061569 -0.080787
8.27145 1.48398 3.88022 -0.021095 0.013708 0.026786
2.75031 6.75376 0.24614 -0.086690 -0.049731 -0.111533
3.64839 2.72824 6.85589 -0.027609 -0.026686 0.025551
1.30329 5.47142 8.51442 0.050928 0.066342 -0.017830
8.13513 1.64325 1.26591 -0.006701 -0.085492 -0.059867
-----------------------------------------------------------------------------------
total drift: 0.002770 0.009785 -0.000162
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1908581741 eV
energy without entropy= -320.2162911260 energy(sigma->0) = -320.19933582
d Force = 0.2914245E-01[ 0.129E-01, 0.453E-01] d Energy = 0.2896608E-01 0.176E-03
d Force = 0.2894854E+02[ 0.290E+02, 0.289E+02] d Ewald = 0.2894916E+02-0.621E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028966 1 .order -0.029142 -0.045348 -0.012937
(g-gl).g = 0.739E-01 g.g = 0.746E-01 gl.gl = 0.888E-01
g(Force) = 0.746E-01 g(Stress)= 0.000E+00 ortho = 0.418E-03
gamma = 0.83257
trial = 0.60490
opt step = 0.85807 (harmonic = 0.84635) maximal distance =0.02616170
next E = -320.193553 (d E = -0.03166)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1088551E-01 (-0.7164654E+00)
number of electron 338.0000008 magnetization
augmentation part 48.3701131 magnetization
free energy = -0.320179972072E+03 energy without entropy= -0.320205304507E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.1305093E-01 (-0.1553098E-01)
number of electron 338.0000007 magnetization
augmentation part 48.3737438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9105
0.9105
free energy = -0.320193023001E+03 energy without entropy= -0.320218695857E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.6452209E-04 (-0.2320515E-03)
number of electron 338.0000008 magnetization
augmentation part 48.3716880 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
1.0250 1.8844
free energy = -0.320193087523E+03 energy without entropy= -0.320218552911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 4) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) :-0.3143643E-03 (-0.1676110E-03)
number of electron 338.0000007 magnetization
augmentation part 48.3712720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
2.3273 0.9552 0.5206
free energy = -0.320193401887E+03 energy without entropy= -0.320219300281E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 5) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.1167465E-04 (-0.5554907E-04)
number of electron 338.0000008 magnetization
augmentation part 48.3710309 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
2.3673 0.8924 0.5062 0.5062
free energy = -0.320193390212E+03 energy without entropy= -0.320218941085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 6) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) : 0.1940475E-04 (-0.7313816E-05)
number of electron 338.0000008 magnetization
augmentation part 48.3711056 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1297
2.4308 0.9326 0.9326 0.8407 0.5117
free energy = -0.320193370808E+03 energy without entropy= -0.320218958568E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 7) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1272966E-04 (-0.8340407E-05)
number of electron 338.0000008 magnetization
augmentation part 48.3712549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1278
2.4775 1.0183 1.0183 0.8660 0.8660 0.5205
free energy = -0.320193358078E+03 energy without entropy= -0.320218958646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 92( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.1226217E-06 (-0.1096366E-05)
number of electron 338.0000008 magnetization
augmentation part 48.3712549 magnetization
free energy = -0.320193357955E+03 energy without entropy= -0.320218949426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4647 2 -57.6834 3 -60.4916 4 -58.7164 5 -58.5893
6 -60.8177 7 -59.1554 8 -59.0032 9 -59.1871 10 -59.2221
11 -59.0612 12 -59.0395 13 -58.8298 14 -59.0161 15 -58.6534
16 -58.7210 17 -57.5492 18 -58.2706 19 -81.3783 20 -81.3711
21 -81.0509 22 -81.5032 23 -81.2995 24 -81.1836 25 -81.5483
26 -81.7712 27 -81.6560 28 -81.6897 29 -81.4806 30 -81.4561
31 -81.8721 32 -82.3565 33 -81.7806 34 -81.8297 35 -81.9028
36 -82.1294 37 -81.9048 38 -82.0068 39 -81.8178 40 -81.9483
41 -81.7259 42 -81.9627 43 -81.6286 44 -81.6384 45 -82.0249
46 -82.0054 47 -81.4584 48 -81.6825 49 -81.6625 50 -81.6370
51 -80.9590 52 -80.7991 53 -81.3567 54 -81.4103 55 -77.2768
56 -77.6372 57 -38.2597 58 -37.8971
E-fermi : -2.4337 XC(G=0): -7.9749 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4088 2.00000
2 -28.2605 2.00000
3 -28.1346 2.00000
4 -28.0319 2.00000
5 -27.9424 2.00000
6 -27.8007 2.00000
7 -27.6657 2.00000
8 -27.5842 2.00000
9 -27.4606 2.00000
10 -27.4004 2.00000
11 -27.3164 2.00000
12 -27.2489 2.00000
13 -27.0432 2.00000
14 -26.8860 2.00000
15 -26.8139 2.00000
16 -26.6181 2.00000
17 -26.3795 2.00000
18 -26.3251 2.00000
19 -26.1913 2.00000
20 -26.1343 2.00000
21 -26.0142 2.00000
22 -26.0077 2.00000
23 -25.9314 2.00000
24 -25.9020 2.00000
25 -25.8634 2.00000
26 -25.8477 2.00000
27 -25.8280 2.00000
28 -25.6944 2.00000
29 -25.6451 2.00000
30 -25.6184 2.00000
31 -25.5945 2.00000
32 -25.5763 2.00000
33 -25.5070 2.00000
34 -25.4532 2.00000
35 -25.3528 2.00000
36 -24.8849 2.00000
37 -22.7565 2.00000
38 -22.3442 2.00000
39 -15.8103 2.00000
40 -15.6735 2.00000
41 -15.4633 2.00000
42 -15.1949 2.00000
43 -14.8429 2.00000
44 -14.4988 2.00000
45 -14.2627 2.00000
46 -13.8615 2.00000
47 -13.4328 2.00000
48 -12.9942 2.00000
49 -12.6779 2.00000
50 -12.5595 2.00000
51 -12.1787 2.00000
52 -11.7837 2.00000
53 -11.5040 2.00000
54 -11.3312 2.00000
55 -11.1021 2.00000
56 -11.0376 2.00000
57 -10.7824 2.00000
58 -10.6393 2.00000
59 -10.5031 2.00000
60 -10.4712 2.00000
61 -10.2955 2.00000
62 -10.2381 2.00000
63 -10.1382 2.00000
64 -10.1048 2.00000
65 -10.0693 2.00000
66 -9.8941 2.00000
67 -9.8792 2.00000
68 -9.7899 2.00000
69 -9.7615 2.00000
70 -9.7411 2.00000
71 -9.6462 2.00000
72 -9.6083 2.00000
73 -9.5301 2.00000
74 -9.5039 2.00000
75 -9.4511 2.00000
76 -9.3605 2.00000
77 -9.2827 2.00000
78 -9.2534 2.00000
79 -9.1992 2.00000
80 -9.0900 2.00000
81 -9.0453 2.00000
82 -9.0030 2.00000
83 -8.9360 2.00000
84 -8.8681 2.00000
85 -8.8474 2.00000
86 -8.7466 2.00000
87 -8.6585 2.00000
88 -8.5118 2.00000
89 -8.4400 2.00000
90 -8.2524 2.00000
91 -8.1090 2.00000
92 -7.9755 2.00000
93 -7.9640 2.00000
94 -7.2742 2.00000
95 -7.0843 2.00000
96 -6.9551 2.00000
97 -6.8360 2.00000
98 -6.7864 2.00000
99 -6.5800 2.00000
100 -6.5677 2.00000
101 -6.5125 2.00000
102 -6.4653 2.00000
103 -6.3942 2.00000
104 -6.3565 2.00000
105 -6.2915 2.00000
106 -6.2401 2.00000
107 -6.1791 2.00000
108 -6.1129 2.00000
109 -6.0697 2.00000
110 -6.0280 2.00000
111 -5.9541 2.00000
112 -5.9049 2.00000
113 -5.8617 2.00000
114 -5.7989 2.00000
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182 5.9525 0.00000
183 6.0765 0.00000
184 6.0994 0.00000
185 6.3785 0.00000
186 6.4197 0.00000
187 6.5227 0.00000
188 6.6494 0.00000
189 6.7902 0.00000
190 6.9180 0.00000
191 6.9492 0.00000
192 7.1137 0.00000
193 7.2191 0.00000
194 7.2466 0.00000
195 7.3430 0.00000
196 7.6031 0.00000
197 7.6566 0.00000
198 7.7974 0.00000
199 7.8601 0.00000
200 8.0535 0.00000
201 8.1392 0.00000
202 8.2764 0.00000
203 8.3759 0.00000
204 8.4568 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
10.209 13.576 0.001 0.005 0.009 -0.002 -0.016 -0.028
13.576 18.053 0.001 0.007 0.012 -0.003 -0.021 -0.037
0.001 0.001 -4.375 0.008 -0.006 8.576 -0.016 0.012
0.005 0.007 0.008 -4.373 -0.001 -0.016 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.566
-0.002 -0.003 8.576 -0.016 0.012 -18.950 0.031 -0.024
-0.016 -0.021 -0.016 8.573 0.002 0.031 -18.945 -0.005
-0.028 -0.037 0.012 0.002 8.566 -0.024 -0.005 -18.931
total augmentation occupancy for first ion, spin component: 1
6.888 -3.170 0.191 0.305 0.340 0.035 0.063 0.079
-3.170 1.691 -0.124 -0.267 -0.350 -0.021 -0.042 -0.055
0.191 -0.124 1.415 0.082 -0.089 0.133 -0.012 0.006
0.305 -0.267 0.082 1.363 -0.070 -0.012 0.121 -0.007
0.340 -0.350 -0.089 -0.070 1.426 0.005 -0.006 0.118
0.035 -0.021 0.133 -0.012 0.005 0.016 -0.004 0.002
0.063 -0.042 -0.012 0.121 -0.006 -0.004 0.014 -0.001
0.079 -0.055 0.006 -0.007 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1455.53875 -3061.48414 -5156.67333 120.89449 433.14561 -85.07971
Hartree 6901.23339 5492.56766 3646.62047 134.51968 255.69304 -126.73968
E(xc) -1775.44791 -1775.30787 -1775.89890 -0.14581 0.84039 0.12357
Local -10644.94469 -7625.68208 -3714.20643 -256.18959 -632.31248 235.23906
n-local -1553.84871 -1550.95262 -1551.81497 -1.40633 4.01670 2.18727
augment 646.16242 646.93967 649.98282 -0.03890 -7.80100 -3.21625
Kinetic 7260.36436 7238.26216 7260.84094 4.88729 -58.11570 -22.32788
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.1383915 -29.7757113 -35.2679047 2.5208352 -4.5334396 0.1863854
in kB -35.0043245 -64.5838005 -76.4964202 5.4677154 -9.8330736 0.4042717
external PRESSURE = -58.6948484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.101E+03 -.981E+01 -.203E+02 -.110E+03 0.910E+01 0.149E+02 0.964E+01 0.808E+00 0.554E+01 0.159E-03 0.161E-02 -.680E-03
0.806E+02 -.233E+02 -.845E+02 -.843E+02 0.130E+02 0.855E+02 0.358E+01 0.102E+02 -.985E+00 -.813E-03 0.463E-03 0.946E-03
-.157E+02 -.745E+02 -.294E+02 0.158E+02 0.746E+02 0.277E+02 -.597E-02 -.645E-01 0.186E+01 -.181E-02 0.934E-04 0.167E-02
-.234E+01 0.255E+02 0.567E+02 0.199E+01 -.320E+02 -.492E+02 0.468E+00 0.631E+01 -.734E+01 -.162E-02 0.133E-02 -.131E-02
0.730E+02 -.120E+02 -.114E+02 -.809E+02 0.169E+02 0.129E+02 0.788E+01 -.492E+01 -.142E+01 0.637E-04 0.161E-02 -.165E-02
0.309E+02 0.993E+02 -.157E+02 -.313E+02 -.982E+02 0.158E+02 0.506E+00 -.106E+01 0.456E-01 -.684E-04 0.558E-03 -.148E-02
0.387E+02 0.424E+02 0.115E+02 -.466E+02 -.400E+02 -.187E+02 0.785E+01 -.255E+01 0.727E+01 -.142E-02 0.929E-03 -.185E-02
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0.332E+01 -.337E+02 0.601E+02 0.403E+01 0.379E+02 -.565E+02 -.734E+01 -.425E+01 -.351E+01 0.104E-02 -.696E-03 -.150E-02
0.336E+02 -.820E+02 0.510E+01 -.404E+02 0.895E+02 -.214E+01 0.686E+01 -.735E+01 -.284E+01 0.797E-03 -.389E-03 -.207E-02
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0.885E+01 0.591E+00 0.624E+02 -.205E+01 -.740E+01 -.633E+02 -.697E+01 0.705E+01 0.985E+00 0.197E-02 -.831E-03 -.235E-02
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-.610E+01 -.301E+01 0.113E+03 -.154E+01 -.326E+01 -.117E+03 0.755E+01 0.637E+01 0.396E+01 0.770E-03 -.182E-02 -.472E-03
-.236E+02 0.307E+03 -.471E+03 0.360E+02 -.337E+03 0.513E+03 -.125E+02 0.307E+02 -.422E+02 0.251E-02 -.119E-03 0.474E-02
-.420E+02 -.406E+03 -.673E+02 0.799E+02 0.445E+03 0.590E+02 -.378E+02 -.394E+02 0.817E+01 -.637E-03 0.159E-02 0.875E-03
0.132E+02 -.403E+03 0.780E+02 -.249E+02 0.441E+03 -.115E+03 0.118E+02 -.387E+02 0.373E+02 -.225E-02 -.245E-03 -.301E-02
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-.172E+03 0.110E+03 0.536E+03 0.197E+03 -.117E+03 -.585E+03 -.251E+02 0.785E+01 0.492E+02 -.200E-02 -.149E-02 -.103E-02
0.536E+01 -.361E+03 0.187E+03 -.246E+02 0.414E+03 -.191E+03 0.192E+02 -.531E+02 0.316E+01 -.121E-02 -.538E-03 -.423E-02
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-.737E+02 0.760E+02 0.480E+03 0.100E+03 -.643E+02 -.530E+03 -.265E+02 -.118E+02 0.501E+02 0.387E-02 0.181E-02 -.202E-02
0.170E+03 0.407E+03 0.433E+02 -.203E+03 -.454E+03 -.514E+02 0.325E+02 0.469E+02 0.797E+01 -.179E-02 -.173E-02 -.195E-02
-.483E+02 0.260E+03 -.384E+03 0.865E+02 -.274E+03 0.423E+03 -.382E+02 0.141E+02 -.390E+02 0.382E-02 -.584E-03 0.444E-02
-.160E+03 0.459E+03 -.189E+03 0.183E+03 -.512E+03 0.196E+03 -.225E+02 0.527E+02 -.650E+01 0.130E-02 -.475E-02 -.551E-03
-.998E+02 0.431E+01 -.346E+03 0.123E+03 0.234E+02 0.381E+03 -.237E+02 -.277E+02 -.359E+02 -.864E-03 0.503E-03 0.111E-02
-.186E+03 0.333E+03 0.365E+03 0.204E+03 -.380E+03 -.394E+03 -.177E+02 0.464E+02 0.289E+02 -.268E-02 0.159E-02 0.634E-03
0.158E+03 -.617E+02 0.394E+03 -.200E+03 0.836E+02 -.425E+03 0.422E+02 -.220E+02 0.309E+02 -.580E-03 0.491E-03 0.111E-02
0.274E+03 0.207E+03 -.373E+03 -.312E+03 -.234E+03 0.401E+03 0.381E+02 0.276E+02 -.286E+02 0.331E-02 -.546E-03 0.538E-03
-.252E+03 -.108E+02 -.417E+03 0.292E+03 0.214E+02 0.454E+03 -.397E+02 -.106E+02 -.364E+02 0.422E-03 0.121E-02 0.678E-03
-.816E+02 0.393E+03 -.249E+03 0.820E+02 -.441E+03 0.277E+03 -.381E+00 0.473E+02 -.279E+02 -.188E-02 -.346E-02 0.239E-02
0.146E+03 0.173E+03 0.184E+03 -.185E+03 -.183E+03 -.226E+03 0.388E+02 0.103E+02 0.425E+02 0.580E-02 0.226E-02 -.955E-03
0.212E+03 -.412E+03 -.226E+03 -.251E+03 0.453E+03 0.236E+03 0.389E+02 -.412E+02 -.107E+02 0.401E-02 -.131E-02 0.863E-03
-.263E+03 -.282E+03 -.247E+03 0.310E+03 0.306E+03 0.264E+03 -.463E+02 -.239E+02 -.171E+02 0.301E-02 0.920E-04 0.161E-02
0.556E+02 -.170E+03 -.481E+03 -.624E+02 0.191E+03 0.532E+03 0.670E+01 -.215E+02 -.507E+02 0.364E-02 0.773E-04 0.265E-03
0.188E+03 0.143E+03 -.158E+03 -.238E+03 -.166E+03 0.142E+03 0.502E+02 0.226E+02 0.150E+02 0.450E-02 0.146E-02 -.482E-03
0.789E+02 0.254E+03 0.456E+03 -.800E+02 -.287E+03 -.500E+03 0.106E+01 0.335E+02 0.443E+02 -.201E-02 0.846E-03 -.111E-02
0.405E+03 -.178E+03 0.869E+02 -.459E+03 0.184E+03 -.702E+02 0.539E+02 -.535E+01 -.167E+02 -.506E-03 0.174E-02 0.136E-02
0.484E+02 0.248E+03 0.211E+03 -.589E+02 -.302E+03 -.219E+03 0.105E+02 0.543E+02 0.776E+01 0.209E-02 0.273E-02 -.417E-02
-.288E+03 -.846E+02 0.132E+03 0.343E+03 0.923E+02 -.148E+03 -.543E+02 -.764E+01 0.156E+02 -.161E-02 0.148E-02 -.570E-02
-.373E+03 -.536E+02 -.166E+03 0.410E+03 0.571E+02 0.206E+03 -.373E+02 -.347E+01 -.399E+02 -.517E-03 -.275E-02 -.839E-02
-.148E+03 0.229E+03 0.322E+03 0.163E+03 -.271E+03 -.356E+03 -.152E+02 0.427E+02 0.337E+02 -.278E-02 -.337E-03 -.157E-02
0.105E+03 -.202E+03 -.204E+03 -.112E+03 0.236E+03 0.247E+03 0.677E+01 -.334E+02 -.425E+02 0.565E-02 0.696E-03 -.246E-02
0.423E+03 -.113E+03 0.328E+03 -.463E+03 0.127E+03 -.365E+03 0.397E+02 -.137E+02 0.369E+02 -.458E-04 0.269E-02 -.175E-02
0.952E+02 0.177E+03 0.189E+03 -.104E+03 -.218E+03 -.223E+03 0.857E+01 0.408E+02 0.342E+02 0.451E-03 -.526E-02 0.325E-02
0.442E+03 -.171E+03 0.168E+02 -.491E+03 0.190E+03 -.259E+01 0.486E+02 -.193E+02 -.143E+02 0.292E-03 -.333E-02 -.324E-02
-.469E+03 -.792E+02 0.272E+03 0.520E+03 0.822E+02 -.290E+03 -.511E+02 -.293E+01 0.173E+02 -.338E-02 -.235E-02 -.161E-02
0.581E+02 -.241E+03 0.196E+02 -.659E+02 0.280E+03 0.155E+02 0.775E+01 -.398E+02 -.351E+02 -.541E-03 -.104E-02 -.308E-02
-.385E+02 -.376E+03 -.386E+02 0.517E+02 0.416E+03 0.249E+02 -.133E+02 -.403E+02 0.134E+02 -.143E-02 0.370E-02 0.578E-02
0.588E+02 0.188E+03 -.234E+03 -.799E+02 -.196E+03 0.269E+03 0.210E+02 0.841E+01 -.357E+02 0.236E-02 0.705E-03 0.162E-02
0.425E+02 0.774E+01 -.378E+02 -.475E+02 -.107E+02 0.396E+02 0.510E+01 0.301E+01 -.186E+01 -.138E-03 0.247E-03 0.501E-03
-.406E+02 -.356E+02 0.860E+01 0.437E+02 0.400E+02 -.116E+02 -.309E+01 -.454E+01 0.294E+01 -.107E-03 -.702E-03 0.335E-03
-----------------------------------------------------------------------------------------------
0.237E+02 -.203E+02 0.220E+02 0.284E-13 -.483E-12 0.835E-13 -.237E+02 0.203E+02 -.219E+02 0.137E-01 0.161E-01 -.257E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36882 5.07122 7.68807 0.028627 0.103646 0.093639
2.20553 6.00288 8.20083 -0.123675 -0.059741 0.011553
2.80792 6.29029 1.52961 0.001730 0.025163 0.124960
2.46034 4.14376 5.25579 0.122829 -0.175507 0.140420
3.53798 4.04261 6.37723 -0.062230 0.025264 0.076398
4.42228 1.70635 6.32522 0.106614 -0.041179 0.117341
0.84613 2.62880 6.81511 0.013505 -0.169805 0.095432
1.26972 3.09543 5.32744 -0.038883 0.221796 0.183752
7.90472 3.62761 8.53583 0.163548 -0.019886 -0.120973
8.41211 2.53169 7.41498 0.033588 0.130788 0.024361
7.36677 6.18767 7.38362 0.093948 0.022155 0.074711
7.05471 4.95173 8.29983 0.327669 -0.062416 0.050102
6.54459 6.52319 4.76860 0.004628 -0.043404 0.056504
7.44138 5.82875 5.84427 0.030383 0.100601 0.129833
8.37188 8.19117 3.72821 -0.150708 0.160325 0.207538
6.96156 7.94050 4.32809 -0.169029 0.238664 0.151567
7.58566 0.84346 1.76888 0.041564 0.102036 0.038641
8.47119 0.48425 2.96303 -0.088898 0.094356 0.056135
3.66551 4.29923 8.78694 0.014745 0.114976 -0.137143
4.30874 6.02700 7.47674 0.120475 0.047985 -0.098056
1.92240 6.94924 7.25909 0.148550 -0.086253 0.214135
1.92031 5.28391 1.77218 0.012586 0.122868 0.000484
2.53578 7.32580 2.35320 -0.035867 -0.047323 0.026771
4.04839 5.84225 1.85762 -0.104208 0.038781 -0.043741
3.07038 3.91961 4.05738 -0.060275 -0.087398 -0.020277
1.98980 5.41242 5.22701 0.012287 0.081981 -0.018590
4.69376 4.40958 5.78053 -0.005479 0.017774 -0.150229
5.03045 2.00901 5.16034 -0.085805 -0.054791 0.071450
3.65601 0.61458 6.13375 0.049528 0.017515 -0.076434
5.34761 1.37902 7.25310 -0.040336 -0.098029 0.041776
1.36334 1.38843 6.96433 -0.087722 0.050541 -0.017630
1.48341 3.46668 7.69782 -0.048278 0.048529 -0.064821
1.70478 1.99981 4.67309 0.034172 -0.300132 -0.058169
0.25791 3.64406 4.61711 -0.130809 -0.020642 0.061801
6.97633 2.91847 0.20619 -0.038111 -0.074770 0.011341
8.91923 3.89954 0.36591 0.025948 -0.011012 0.011282
8.44592 1.39364 8.16764 0.014482 -0.112675 -0.027654
7.52535 2.32204 6.43170 -0.049692 -0.041183 -0.060725
6.43299 7.13705 7.61562 -0.015447 0.035733 0.027074
-0.48798 6.70801 7.81456 -0.016969 -0.087241 -0.161172
6.92016 5.48370 0.51298 -0.030711 0.015004 0.042560
5.89219 4.42198 7.90624 -0.304120 -0.119144 -0.120493
6.55980 5.69818 3.67875 -0.029602 0.092176 0.062524
5.26296 6.66815 5.18796 0.029237 0.071890 -0.053921
7.19319 4.49870 5.72951 -0.061937 0.033388 -0.004394
-0.31352 6.02666 5.46975 0.106252 0.041179 -0.086513
0.24550 8.29300 4.74451 0.052815 -0.027093 -0.084631
-0.33111 7.16395 2.91305 0.126452 -0.200273 -0.219368
6.81457 8.76052 5.41778 0.021609 -0.033843 -0.110470
6.01692 8.26530 3.39698 0.102502 0.086574 -0.025548
7.39745 -0.21693 0.93152 -0.011564 -0.227082 -0.000935
6.36891 1.32617 2.15536 -0.035483 0.058361 -0.064253
0.72180 0.55044 2.50441 0.119698 0.057821 -0.083108
8.26857 1.48516 3.87701 -0.018575 -0.031912 -0.018694
2.75083 6.75905 0.24871 -0.100496 -0.028914 -0.201001
3.65117 2.72806 6.85993 -0.042108 0.025286 -0.006519
1.30650 5.47123 8.52183 0.063469 0.092453 -0.033766
8.13389 1.63737 1.25701 -0.036423 -0.113960 -0.034856
-----------------------------------------------------------------------------------
total drift: 0.002118 0.007378 0.001877
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.1933579553 eV
energy without entropy= -320.2189494259 energy(sigma->0) = -320.20188845
d Force = 0.2547297E-02[-0.320E-03, 0.541E-02] d Energy = 0.2499781E-02 0.475E-04
d Force = 0.1213942E+02[ 0.121E+02, 0.121E+02] d Ewald = 0.1213947E+02-0.484E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3929892E-01 (-0.3484142E+01)
number of electron 338.0000015 magnetization
augmentation part 48.3605434 magnetization
free energy = -0.320154059159E+03 energy without entropy= -0.320179524146E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.6434308E-01 (-0.7662858E-01)
number of electron 338.0000015 magnetization
augmentation part 48.3709567 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9047
0.9047
free energy = -0.320218402242E+03 energy without entropy= -0.320243941217E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 3) ---------------------------------------
eigenvalue-minimisations : 3855
total energy-change (2. order) :-0.1456912E-03 (-0.1100837E-02)
number of electron 338.0000015 magnetization
augmentation part 48.3630452 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5425
1.0148 2.0701
free energy = -0.320218547933E+03 energy without entropy= -0.320244088580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1525122E-02 (-0.9437041E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3594021 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.3215 0.9103 0.6380
free energy = -0.320220073055E+03 energy without entropy= -0.320245340711E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.6330743E-04 (-0.1786699E-03)
number of electron 338.0000015 magnetization
augmentation part 48.3601855 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2224
2.4127 0.8936 0.7917 0.7917
free energy = -0.320220009747E+03 energy without entropy= -0.320245476153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.1148669E-03 (-0.5491489E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3603978 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
2.4650 0.9753 0.9753 0.8324 0.5635
free energy = -0.320219894880E+03 energy without entropy= -0.320245254771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 7) ---------------------------------------
eigenvalue-minimisations : 3756
total energy-change (2. order) : 0.2988964E-04 (-0.2403036E-04)
number of electron 338.0000015 magnetization
augmentation part 48.3610696 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
2.4504 1.1176 1.1176 0.9171 0.9171 0.4995
free energy = -0.320219864991E+03 energy without entropy= -0.320245343991E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 93( 8) ---------------------------------------
eigenvalue-minimisations : 3351
total energy-change (2. order) : 0.1151551E-05 (-0.3463861E-05)
number of electron 338.0000015 magnetization
augmentation part 48.3610696 magnetization
free energy = -0.320219863839E+03 energy without entropy= -0.320245340163E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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26 -81.7520 27 -81.6348 28 -81.6935 29 -81.4366 30 -81.4806
31 -81.8897 32 -82.3480 33 -81.7172 34 -81.8577 35 -81.8827
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46 -81.9915 47 -81.4526 48 -81.6312 49 -81.6767 50 -81.6450
51 -80.9245 52 -80.8126 53 -81.3314 54 -81.4276 55 -77.2765
56 -77.6322 57 -38.2984 58 -37.9052
E-fermi : -2.4359 XC(G=0): -7.9768 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.209 13.576 0.001 0.005 0.009 -0.002 -0.016 -0.028
13.576 18.054 0.001 0.007 0.012 -0.003 -0.021 -0.037
0.001 0.001 -4.375 0.008 -0.006 8.576 -0.016 0.012
0.005 0.007 0.008 -4.373 -0.001 -0.016 8.573 0.002
0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.567
-0.002 -0.003 8.576 -0.016 0.012 -18.951 0.031 -0.024
-0.016 -0.021 -0.016 8.573 0.002 0.031 -18.946 -0.005
-0.028 -0.037 0.012 0.002 8.567 -0.024 -0.005 -18.932
total augmentation occupancy for first ion, spin component: 1
6.880 -3.165 0.195 0.311 0.339 0.036 0.064 0.079
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0.195 -0.125 1.414 0.078 -0.091 0.133 -0.013 0.005
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0.339 -0.351 -0.091 -0.069 1.427 0.005 -0.006 0.118
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0.064 -0.042 -0.013 0.121 -0.006 -0.004 0.014 -0.001
0.079 -0.055 0.005 -0.006 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1480.26560 -3065.16095 -5160.94779 113.25072 432.79279 -83.74148
Hartree 6878.63293 5489.97640 3640.32388 130.23083 256.77584 -126.89070
E(xc) -1775.30278 -1775.16040 -1775.73332 -0.15892 0.82989 0.13090
Local -10598.24480 -7619.58324 -3703.54233 -244.93706 -633.38469 234.46490
n-local -1553.65088 -1550.56682 -1551.67612 -1.37607 4.10600 2.12702
augment 646.19878 646.82497 649.95108 0.01768 -7.79565 -3.22477
Kinetic 7260.16834 7236.81905 7260.01541 5.51162 -58.14348 -22.58049
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.5825084 -30.9694884 -35.7276838 2.5387973 -4.8193008 0.2853873
in kB -35.9676181 -67.1731143 -77.4936853 5.5066755 -10.4531092 0.6190079
external PRESSURE = -60.2114726 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.233E+02 -.186E+02 0.220E+02 -.711E-14 -.263E-12 0.151E-12 -.233E+02 0.186E+02 -.220E+02 -.435E-02 -.539E-03 0.124E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36823 5.07456 7.69757 0.121564 0.032065 -0.019987
2.20616 6.00544 8.20834 -0.021922 -0.064329 0.026883
2.80821 6.30360 1.53287 0.053178 -0.069471 0.041992
2.46149 4.13836 5.25839 -0.010659 -0.123361 0.046075
3.53551 4.04277 6.38106 0.053297 -0.009319 0.036235
4.42767 1.70737 6.33279 -0.022033 -0.115988 0.061249
0.84767 2.62092 6.82039 0.016936 -0.055186 0.080689
1.26550 3.09470 5.33494 0.098608 0.006649 0.086466
7.91096 3.62535 8.53302 0.012690 -0.058058 -0.079619
8.41282 2.52816 7.41568 0.183788 0.035967 0.099792
7.37262 6.18811 7.38409 -0.005863 0.018014 0.020046
7.06152 4.95099 8.29663 0.011793 -0.188163 0.067654
6.53905 6.52547 4.77032 0.065651 0.087168 0.010609
7.44074 5.83256 5.84414 0.081620 0.050338 0.036620
8.36723 8.19256 3.72188 0.002660 0.018441 0.099032
6.96022 7.94529 4.32675 -0.129040 0.150212 0.142853
7.57835 0.83871 1.75897 0.027572 -0.022995 -0.010403
8.46426 0.48692 2.95548 0.001128 0.046932 0.024803
3.67310 4.29888 8.79037 -0.042577 0.149144 -0.115224
4.30782 6.02995 7.48158 0.130488 0.040099 -0.098605
1.92231 6.94402 7.26241 0.105856 -0.041340 0.142223
1.91733 5.30257 1.77593 -0.057494 0.057333 0.021649
2.54565 7.33497 2.35946 -0.033032 0.035838 0.029842
4.04650 5.84290 1.85189 -0.074323 0.073521 -0.012525
3.06727 3.90773 4.05570 -0.091576 -0.060988 0.109967
1.99130 5.40951 5.22291 0.051716 0.017552 -0.011483
4.68922 4.40962 5.77402 -0.047083 0.042687 -0.051476
5.03484 2.00956 5.16718 -0.058379 -0.056049 0.113617
3.65650 0.61537 6.13499 0.133057 0.087939 -0.040027
5.34796 1.37567 7.26296 -0.024133 -0.096113 0.009720
1.36772 1.38308 6.96808 -0.100585 0.061365 0.014041
1.48319 3.46490 7.70034 -0.028814 0.020254 -0.055595
1.70525 1.99262 4.68086 -0.070858 -0.130333 -0.012628
0.25270 3.64096 4.62647 -0.094532 -0.043590 0.061418
6.97893 2.91607 0.20447 0.022991 -0.002538 -0.025568
8.92333 3.89866 0.36249 0.037685 -0.016367 0.042899
8.44312 1.38426 8.16546 0.002750 -0.033846 -0.046488
7.53301 2.32196 6.43098 -0.182624 -0.040060 -0.158550
6.44056 7.13960 7.61931 -0.015451 0.010838 0.028765
-0.48253 6.70430 7.81190 0.054222 -0.061045 -0.135056
6.92398 5.48079 0.51142 -0.009767 -0.011615 -0.019588
5.88966 4.41848 7.90326 0.041424 0.011549 -0.053436
6.54215 5.70174 3.67952 -0.006955 0.090935 0.096896
5.26299 6.67882 5.19696 -0.048639 0.063309 -0.024948
7.19393 4.50208 5.72632 -0.072246 0.027862 0.020782
-0.31426 6.03091 5.46328 0.050395 0.042894 -0.057704
0.24835 8.29115 4.73316 0.004659 -0.013078 -0.133705
-0.33897 7.15777 2.90405 0.063760 -0.011306 -0.100153
6.82683 8.76465 5.41692 -0.023302 -0.016947 -0.060023
6.01479 8.27759 3.39974 0.079291 0.064321 -0.000525
7.38950 -0.23444 0.93070 0.005449 -0.113157 0.074590
6.36136 1.32584 2.13758 -0.006306 0.052228 -0.060592
0.71707 0.55702 2.49220 0.004685 0.037764 -0.024763
8.26223 1.48686 3.87000 -0.019051 -0.032526 -0.046502
2.74960 6.76926 0.24939 -0.074722 0.021743 -0.100545
3.65591 2.72827 6.86809 -0.038297 0.095139 -0.029597
1.31455 5.47296 8.53626 -0.058131 0.037183 -0.023842
8.13052 1.62267 1.23793 -0.050518 -0.099517 -0.038251
-----------------------------------------------------------------------------------
total drift: 0.005783 0.008092 0.005247
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2198638393 eV
energy without entropy= -320.2453401634 energy(sigma->0) = -320.22835595
d Force = 0.2673364E-01[ 0.158E-01, 0.376E-01] d Energy = 0.2650588E-01 0.228E-03
d Force = 0.3267775E+02[ 0.327E+02, 0.326E+02] d Ewald = 0.3267808E+02-0.327E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026506 1 .order -0.026734 -0.037621 -0.015846
(g-gl).g = 0.818E-01 g.g = 0.807E-01 gl.gl = 0.746E-01
g(Force) = 0.807E-01 g(Stress)= 0.000E+00 ortho =-0.126E-02
gamma = 1.09686
trial = 0.47407
opt step = 0.86359 (harmonic = 0.81906) maximal distance =0.03399912
next E = -320.226247 (d E = -0.03289)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.3881375E-01 (-0.2351910E+01)
number of electron 338.0000016 magnetization
augmentation part 48.3520194 magnetization
free energy = -0.320181051245E+03 energy without entropy= -0.320206428348E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 2) ---------------------------------------
eigenvalue-minimisations : 3774
total energy-change (2. order) :-0.4314884E-01 (-0.5149181E-01)
number of electron 338.0000016 magnetization
augmentation part 48.3600660 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9097
0.9097
free energy = -0.320224200087E+03 energy without entropy= -0.320249644771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 3) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) :-0.1451553E-03 (-0.7404003E-03)
number of electron 338.0000016 magnetization
augmentation part 48.3541424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5464
1.0171 2.0758
free energy = -0.320224345242E+03 energy without entropy= -0.320249791582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 4) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) :-0.1083455E-02 (-0.6309249E-03)
number of electron 338.0000016 magnetization
augmentation part 48.3514135 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2918
2.3254 0.9141 0.6357
free energy = -0.320225428697E+03 energy without entropy= -0.320250663512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 5) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.4623287E-04 (-0.1187508E-03)
number of electron 338.0000016 magnetization
augmentation part 48.3519875 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2288
2.4169 0.8966 0.8009 0.8009
free energy = -0.320225382464E+03 energy without entropy= -0.320250770141E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 6) ---------------------------------------
eigenvalue-minimisations : 3738
total energy-change (2. order) : 0.7946934E-04 (-0.3820548E-04)
number of electron 338.0000016 magnetization
augmentation part 48.3521790 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
2.4650 0.9742 0.9742 0.8292 0.5833
free energy = -0.320225302995E+03 energy without entropy= -0.320250607559E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 7) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) : 0.1814455E-04 (-0.1539974E-04)
number of electron 338.0000016 magnetization
augmentation part 48.3526950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1715
2.4525 1.1262 1.1262 0.9100 0.9100 0.5039
free energy = -0.320225284850E+03 energy without entropy= -0.320250686496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 94( 8) ---------------------------------------
eigenvalue-minimisations : 2568
total energy-change (2. order) : 0.1026441E-05 (-0.2095543E-05)
number of electron 338.0000016 magnetization
augmentation part 48.3526950 magnetization
free energy = -0.320225283824E+03 energy without entropy= -0.320250680855E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4738 2 -57.6874 3 -60.5027 4 -58.7189 5 -58.5894
6 -60.8111 7 -59.1587 8 -58.9885 9 -59.2260 10 -59.2440
11 -59.1004 12 -59.0509 13 -58.8372 14 -59.0175 15 -58.6375
16 -58.7272 17 -57.5401 18 -58.2841 19 -81.3857 20 -81.3600
21 -81.0834 22 -81.5141 23 -81.3762 24 -81.1672 25 -81.5111
26 -81.7362 27 -81.6174 28 -81.6971 29 -81.4007 30 -81.5000
31 -81.9041 32 -82.3416 33 -81.6654 34 -81.8803 35 -81.8671
36 -82.1861 37 -81.8721 38 -82.0945 39 -81.8104 40 -82.0126
41 -81.7452 42 -81.8475 43 -81.6265 44 -81.6630 45 -82.0205
46 -81.9802 47 -81.4474 48 -81.5887 49 -81.6880 50 -81.6515
51 -80.8945 52 -80.8230 53 -81.3103 54 -81.4415 55 -77.2762
56 -77.6282 57 -38.3303 58 -37.9107
E-fermi : -2.4374 XC(G=0): -7.9785 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3831 2.00000
2 -28.2219 2.00000
3 -28.1271 2.00000
4 -28.0018 2.00000
5 -27.9812 2.00000
6 -27.7651 2.00000
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20 -26.1220 2.00000
21 -26.0594 2.00000
22 -25.9908 2.00000
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96 -6.9437 2.00000
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98 -6.7696 2.00000
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100 -6.5465 2.00000
101 -6.5104 2.00000
102 -6.4621 2.00000
103 -6.3845 2.00000
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105 -6.2779 2.00000
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107 -6.1752 2.00000
108 -6.1002 2.00000
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110 -6.0105 2.00000
111 -5.9487 2.00000
112 -5.9037 2.00000
113 -5.8558 2.00000
114 -5.8031 2.00000
115 -5.7903 2.00000
116 -5.7445 2.00000
117 -5.7183 2.00000
118 -5.6560 2.00000
119 -5.6236 2.00000
120 -5.6123 2.00000
121 -5.5347 2.00000
122 -5.5192 2.00000
123 -5.4654 2.00000
124 -5.4498 2.00000
125 -5.4398 2.00000
126 -5.3501 2.00000
127 -5.2882 2.00000
128 -5.2799 2.00000
129 -5.2156 2.00000
130 -5.1927 2.00000
131 -5.1871 2.00000
132 -5.1342 2.00000
133 -5.0974 2.00000
134 -5.0829 2.00000
135 -5.0163 2.00000
136 -5.0103 2.00000
137 -4.9636 2.00000
138 -4.9306 2.00000
139 -4.8757 2.00000
140 -4.8538 2.00000
141 -4.8376 2.00000
142 -4.8117 2.00000
143 -4.7846 2.00000
144 -4.7221 2.00000
145 -4.7110 2.00000
146 -4.6966 2.00000
147 -4.6604 2.00000
148 -4.6459 2.00000
149 -4.5972 2.00000
150 -4.5509 2.00000
151 -4.4099 2.00000
152 -4.4034 2.00000
153 -4.3571 2.00000
154 -4.3506 2.00000
155 -4.3000 2.00000
156 -4.2164 2.00000
157 -4.2024 2.00000
158 -4.1404 2.00000
159 -4.0987 2.00000
160 -4.0819 2.00000
161 -3.9561 2.00000
162 -3.8474 2.00000
163 -3.5613 2.00000
164 -3.4398 2.00000
165 -3.2439 2.00000
166 -3.0681 2.00008
167 -2.8921 2.00599
168 -2.6197 2.02677
169 -2.5937 1.97034
170 3.5135 0.00000
171 3.7660 0.00000
172 4.0140 0.00000
173 4.1091 0.00000
174 4.5202 0.00000
175 4.5804 0.00000
176 4.6824 0.00000
177 4.7277 0.00000
178 4.9279 0.00000
179 5.1922 0.00000
180 5.2688 0.00000
181 5.6243 0.00000
182 5.6991 0.00000
183 5.8412 0.00000
184 6.1581 0.00000
185 6.3465 0.00000
186 6.5815 0.00000
187 6.6780 0.00000
188 6.7524 0.00000
189 6.8688 0.00000
190 6.9403 0.00000
191 7.0981 0.00000
192 7.1828 0.00000
193 7.3110 0.00000
194 7.3501 0.00000
195 7.5029 0.00000
196 7.6784 0.00000
197 7.7441 0.00000
198 7.8451 0.00000
199 7.8979 0.00000
200 7.9111 0.00000
201 8.0198 0.00000
202 8.2290 0.00000
203 8.3020 0.00000
204 8.3743 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3580 2.00000
2 -28.2528 2.00000
3 -28.1308 2.00000
4 -28.0069 2.00000
5 -27.9836 2.00000
6 -27.7535 2.00000
7 -27.6477 2.00000
8 -27.5848 2.00000
9 -27.4842 2.00000
10 -27.3640 2.00000
11 -27.3016 2.00000
12 -27.1375 2.00000
13 -27.0132 2.00000
14 -26.9002 2.00000
15 -26.7476 2.00000
16 -26.5606 2.00000
17 -26.3860 2.00000
18 -26.2884 2.00000
19 -26.1800 2.00000
20 -26.1228 2.00000
21 -26.0679 2.00000
22 -25.9889 2.00000
23 -25.9336 2.00000
24 -25.8951 2.00000
25 -25.8584 2.00000
26 -25.8396 2.00000
27 -25.7997 2.00000
28 -25.6974 2.00000
29 -25.6555 2.00000
30 -25.5931 2.00000
31 -25.5430 2.00000
32 -25.5368 2.00000
33 -25.5171 2.00000
34 -25.4149 2.00000
35 -25.3770 2.00000
36 -24.8535 2.00000
37 -22.7248 2.00000
38 -22.3537 2.00000
39 -15.8060 2.00000
40 -15.6778 2.00000
41 -15.4926 2.00000
42 -15.1978 2.00000
43 -14.8412 2.00000
44 -14.5050 2.00000
45 -14.2921 2.00000
46 -13.8367 2.00000
47 -13.4395 2.00000
48 -13.0180 2.00000
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51 -12.1385 2.00000
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55 -11.0816 2.00000
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57 -10.7432 2.00000
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60 -10.4345 2.00000
61 -10.3612 2.00000
62 -10.2594 2.00000
63 -10.1260 2.00000
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66 -9.8987 2.00000
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92 -8.0055 2.00000
93 -7.9416 2.00000
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95 -7.0993 2.00000
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100 -6.5397 2.00000
101 -6.4988 2.00000
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106 -6.2173 2.00000
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110 -6.0028 2.00000
111 -5.9618 2.00000
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116 -5.7261 2.00000
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133 -5.1252 2.00000
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148 -4.6348 2.00000
149 -4.6052 2.00000
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159 -4.0915 2.00000
160 -4.0571 2.00000
161 -3.9745 2.00000
162 -3.8141 2.00000
163 -3.5886 2.00000
164 -3.4216 2.00000
165 -3.2782 2.00000
166 -3.0582 2.00010
167 -2.8987 2.00526
168 -2.6199 2.02709
169 -2.6001 1.98696
170 3.5615 0.00000
171 3.7750 0.00000
172 3.8972 0.00000
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174 4.4420 0.00000
175 4.5994 0.00000
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178 5.0311 0.00000
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180 5.2836 0.00000
181 5.6380 0.00000
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183 6.0504 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -28.3805 2.00000
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3 -28.1298 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1500.45415 -3068.37394 -5164.47592 107.01626 432.57315 -82.60351
Hartree 6860.23362 5487.71112 3635.06686 126.73857 257.71640 -126.98407
E(xc) -1775.17994 -1775.03585 -1775.59325 -0.16969 0.82117 0.13694
Local -10560.17753 -7614.24838 -3694.66798 -235.76441 -634.38105 233.76398
n-local -1553.48020 -1550.23686 -1551.55138 -1.35190 4.17811 2.07555
augment 646.22613 646.72658 649.92348 0.06447 -7.79033 -3.23195
Kinetic 7260.00279 7235.62141 7259.31871 6.02295 -58.16053 -22.79613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.9477817 -31.9544017 -36.0979878 2.5562545 -5.0430841 0.3608047
in kB -36.7598994 -69.3094006 -78.2968782 5.5445402 -10.9384972 0.7825889
external PRESSURE = -61.4553927 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.155E+03 -.611E+02 0.395E+03 -.198E+03 0.831E+02 -.425E+03 0.426E+02 -.220E+02 0.310E+02 -.761E-02 -.459E-03 0.469E-02
0.270E+03 0.201E+03 -.371E+03 -.308E+03 -.228E+03 0.400E+03 0.379E+02 0.272E+02 -.282E+02 0.479E-02 -.103E-02 -.178E-02
-.253E+03 -.107E+02 -.420E+03 0.293E+03 0.215E+02 0.457E+03 -.400E+02 -.108E+02 -.367E+02 0.148E-02 -.271E-03 -.197E-02
-.806E+02 0.390E+03 -.246E+03 0.807E+02 -.437E+03 0.273E+03 -.133E+00 0.470E+02 -.271E+02 -.207E-02 -.378E-02 -.174E-02
0.148E+03 0.170E+03 0.188E+03 -.188E+03 -.180E+03 -.232E+03 0.390E+02 0.103E+02 0.435E+02 0.558E-02 -.257E-03 0.173E-03
0.212E+03 -.407E+03 -.223E+03 -.251E+03 0.448E+03 0.234E+03 0.386E+02 -.412E+02 -.110E+02 0.616E-02 0.997E-03 -.131E-02
-.265E+03 -.279E+03 -.243E+03 0.312E+03 0.303E+03 0.260E+03 -.469E+02 -.240E+02 -.171E+02 0.245E-02 -.132E-02 -.241E-02
0.565E+02 -.165E+03 -.481E+03 -.635E+02 0.187E+03 0.532E+03 0.703E+01 -.213E+02 -.507E+02 0.380E-02 -.294E-02 -.116E-02
0.182E+03 0.140E+03 -.156E+03 -.231E+03 -.162E+03 0.141E+03 0.489E+02 0.219E+02 0.141E+02 0.112E-02 -.283E-02 -.275E-02
0.828E+02 0.253E+03 0.454E+03 -.847E+02 -.286E+03 -.498E+03 0.195E+01 0.333E+02 0.445E+02 -.474E-02 0.320E-03 0.163E-02
0.405E+03 -.180E+03 0.807E+02 -.460E+03 0.186E+03 -.632E+02 0.540E+02 -.605E+01 -.175E+02 0.342E-02 0.427E-02 0.291E-02
0.498E+02 0.248E+03 0.213E+03 -.602E+02 -.302E+03 -.221E+03 0.104E+02 0.542E+02 0.803E+01 0.218E-02 0.855E-03 -.153E-02
-.288E+03 -.828E+02 0.136E+03 0.342E+03 0.904E+02 -.152E+03 -.538E+02 -.757E+01 0.160E+02 -.238E-02 0.161E-02 -.901E-03
-.376E+03 -.525E+02 -.160E+03 0.414E+03 0.556E+02 0.199E+03 -.378E+02 -.315E+01 -.393E+02 -.395E-02 -.961E-03 -.131E-02
-.145E+03 0.228E+03 0.316E+03 0.159E+03 -.270E+03 -.349E+03 -.145E+02 0.420E+02 0.328E+02 -.418E-02 -.473E-02 -.357E-02
0.101E+03 -.201E+03 -.206E+03 -.106E+03 0.235E+03 0.248E+03 0.574E+01 -.335E+02 -.428E+02 0.687E-02 0.240E-02 0.613E-03
0.424E+03 -.113E+03 0.322E+03 -.464E+03 0.128E+03 -.358E+03 0.398E+02 -.142E+02 0.367E+02 0.118E-02 0.477E-02 0.242E-02
0.954E+02 0.174E+03 0.183E+03 -.104E+03 -.215E+03 -.216E+03 0.846E+01 0.409E+02 0.329E+02 -.946E-03 -.467E-02 -.250E-02
0.442E+03 -.171E+03 0.119E+02 -.490E+03 0.191E+03 0.178E+01 0.488E+02 -.196E+02 -.137E+02 -.570E-04 0.417E-03 -.355E-02
-.466E+03 -.811E+02 0.267E+03 0.516E+03 0.843E+02 -.284E+03 -.504E+02 -.317E+01 0.173E+02 -.662E-02 0.162E-02 -.414E-02
0.570E+02 -.244E+03 0.210E+02 -.647E+02 0.284E+03 0.142E+02 0.764E+01 -.398E+02 -.353E+02 -.603E-02 -.466E-04 -.252E-03
-.388E+02 -.377E+03 -.381E+02 0.519E+02 0.417E+03 0.245E+02 -.132E+02 -.403E+02 0.136E+02 -.301E-02 0.215E-02 0.769E-04
0.592E+02 0.185E+03 -.234E+03 -.799E+02 -.193E+03 0.270E+03 0.207E+02 0.817E+01 -.359E+02 0.207E-02 0.115E-03 0.397E-02
0.427E+02 0.890E+01 -.382E+02 -.480E+02 -.120E+02 0.401E+02 0.513E+01 0.310E+01 -.199E+01 -.383E-03 -.108E-03 0.243E-03
-.409E+02 -.343E+02 0.852E+01 0.440E+02 0.387E+02 -.116E+02 -.316E+01 -.445E+01 0.306E+01 -.138E-03 0.114E-03 -.334E-03
-----------------------------------------------------------------------------------------------
0.229E+02 -.172E+02 0.221E+02 0.185E-12 -.220E-12 -.172E-12 -.229E+02 0.172E+02 -.221E+02 -.412E-02 -.106E-02 0.142E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.36774 5.07731 7.70538 0.199394 -0.026018 -0.110483
2.20667 6.00754 8.21450 0.061903 -0.067421 0.039263
2.80844 6.31453 1.53556 0.096617 -0.147651 -0.026193
2.46244 4.13393 5.26053 -0.119915 -0.081571 -0.031609
3.53348 4.04291 6.38420 0.147943 -0.038513 0.002163
4.43210 1.70820 6.33901 -0.126804 -0.175336 0.015791
0.84893 2.61445 6.82472 0.019744 0.038839 0.068529
1.26202 3.09409 5.34110 0.210557 -0.165249 0.008037
7.91608 3.62349 8.53070 -0.110311 -0.087991 -0.045592
8.41341 2.52526 7.41626 0.308883 -0.041106 0.163790
7.37742 6.18848 7.38448 -0.088942 0.015142 -0.024985
7.06712 4.95039 8.29400 -0.236126 -0.285915 0.086330
6.53451 6.52734 4.77174 0.114013 0.192011 -0.027508
7.44021 5.83570 5.84404 0.123420 0.009465 -0.040315
8.36342 8.19371 3.71667 0.127087 -0.094522 0.012238
6.95912 7.94923 4.32564 -0.097130 0.079378 0.135020
7.57235 0.83481 1.75082 0.017755 -0.123507 -0.051007
8.45858 0.48911 2.94927 0.073601 0.009188 -0.001551
3.67933 4.29859 8.79319 -0.091408 0.176729 -0.098687
4.30706 6.03238 7.48556 0.138586 0.033674 -0.099025
1.92223 6.93972 7.26514 0.070874 -0.005670 0.083439
1.91489 5.31791 1.77900 -0.114971 0.002983 0.039333
2.55376 7.34250 2.36460 -0.029674 0.102816 0.032745
4.04494 5.84343 1.84718 -0.052874 0.103179 0.013210
3.06471 3.89796 4.05431 -0.116556 -0.039326 0.215545
1.99253 5.40711 5.21953 0.084036 -0.035985 -0.006035
4.68549 4.40965 5.76867 -0.080436 0.061991 0.029689
5.03844 2.01002 5.17280 -0.036347 -0.057108 0.147347
3.65691 0.61602 6.13602 0.201127 0.144039 -0.009891
5.34825 1.37293 7.27106 -0.011026 -0.093560 -0.016052
1.37133 1.37869 6.97115 -0.112223 0.071746 0.039816
1.48300 3.46344 7.70240 -0.012643 -0.003467 -0.048645
1.70564 1.98671 4.68725 -0.154186 0.003291 0.020501
0.24841 3.63841 4.63415 -0.065263 -0.061184 0.061892
6.98107 2.91410 0.20305 0.072386 0.056072 -0.055116
8.92671 3.89793 0.35968 0.046639 -0.020316 0.069888
8.44081 1.37655 8.16368 -0.006679 0.031696 -0.062388
7.53931 2.32189 6.43039 -0.293007 -0.039859 -0.239701
6.44678 7.14169 7.62233 -0.015603 -0.009639 0.030163
-0.47805 6.70126 7.80972 0.111261 -0.038215 -0.112599
6.92712 5.47840 0.51014 0.007302 -0.033028 -0.070263
5.88758 4.41561 7.90081 0.312721 0.113315 -0.003212
6.52765 5.70467 3.68015 0.011065 0.090386 0.126710
5.26302 6.68759 5.20436 -0.108598 0.054933 -0.002928
7.19454 4.50485 5.72370 -0.080243 0.024304 0.041172
-0.31487 6.03441 5.45796 0.005058 0.044106 -0.033336
0.25069 8.28963 4.72383 -0.035939 -0.000819 -0.175336
-0.34542 7.15269 2.89666 0.014965 0.140079 -0.005990
6.83691 8.76805 5.41622 -0.060366 -0.004992 -0.019875
6.01303 8.28769 3.40200 0.062047 0.044646 0.021807
7.38296 -0.24882 0.93003 0.018479 -0.014722 0.137538
6.35517 1.32556 2.12296 0.019702 0.045083 -0.056150
0.71318 0.56243 2.48217 -0.089015 0.021667 0.023455
8.25701 1.48826 3.86424 -0.019626 -0.033961 -0.068710
2.74859 6.77764 0.24995 -0.054399 0.063565 -0.018480
3.65980 2.72845 6.87480 -0.035299 0.151622 -0.050798
1.32117 5.47439 8.54812 -0.157631 -0.008092 -0.014503
8.12774 1.61060 1.22225 -0.063926 -0.091200 -0.038445
-----------------------------------------------------------------------------------
total drift: 0.004302 0.005306 0.003615
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2252838238 eV
energy without entropy= -320.2506808551 energy(sigma->0) = -320.23374950
d Force = 0.5676130E-02[-0.167E-02, 0.130E-01] d Energy = 0.5419985E-02 0.256E-03
d Force = 0.2692941E+02[ 0.270E+02, 0.269E+02] d Ewald = 0.2692961E+02-0.198E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.6100720E-01 (-0.4463366E+01)
number of electron 338.0000011 magnetization
augmentation part 48.3560358 magnetization
free energy = -0.320164277653E+03 energy without entropy= -0.320189453071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.8322449E-01 (-0.9817770E-01)
number of electron 338.0000011 magnetization
augmentation part 48.3648464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9110
0.9110
free energy = -0.320247502147E+03 energy without entropy= -0.320272834030E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.1902142E-03 (-0.1411210E-02)
number of electron 338.0000011 magnetization
augmentation part 48.3582108 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5461
1.0197 2.0725
free energy = -0.320247692361E+03 energy without entropy= -0.320272966560E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 4) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.1826074E-02 (-0.1170331E-02)
number of electron 338.0000011 magnetization
augmentation part 48.3555160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
2.3311 0.9161 0.6415
free energy = -0.320249518434E+03 energy without entropy= -0.320274695890E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.8505072E-04 (-0.2161188E-03)
number of electron 338.0000011 magnetization
augmentation part 48.3560963 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2903
2.4513 0.9003 0.9048 0.9048
free energy = -0.320249433384E+03 energy without entropy= -0.320274599725E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 6) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.1790293E-03 (-0.1100714E-03)
number of electron 338.0000011 magnetization
augmentation part 48.3560435 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2730
2.4563 0.9804 0.9804 0.9740 0.9740
free energy = -0.320249254354E+03 energy without entropy= -0.320274476692E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 7) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.4246103E-06 (-0.2111300E-04)
number of electron 338.0000011 magnetization
augmentation part 48.3567472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
2.4704 0.9326 0.9326 1.1892 1.1892 0.6836
free energy = -0.320249253930E+03 energy without entropy= -0.320274433681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 95( 8) ---------------------------------------
eigenvalue-minimisations : 2271
total energy-change (2. order) : 0.2398578E-05 (-0.1479821E-05)
number of electron 338.0000011 magnetization
augmentation part 48.3567472 magnetization
free energy = -0.320249251531E+03 energy without entropy= -0.320274479490E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4628 2 -57.6641 3 -60.5057 4 -58.7095 5 -58.5692
6 -60.8252 7 -59.1793 8 -58.9784 9 -59.2410 10 -59.2475
11 -59.0864 12 -59.0620 13 -58.8177 14 -59.0014 15 -58.6136
16 -58.7213 17 -57.5290 18 -58.2716 19 -81.4208 20 -81.3497
21 -81.0738 22 -81.5203 23 -81.3516 24 -81.2266 25 -81.5226
26 -81.7019 27 -81.6098 28 -81.6938 29 -81.4704 30 -81.5077
31 -81.9498 32 -82.3515 33 -81.6692 34 -81.8414 35 -81.8968
36 -82.1659 37 -81.9203 38 -81.9947 39 -81.8139 40 -82.0016
41 -81.7478 42 -81.8951 43 -81.6289 44 -81.6239 45 -81.9944
46 -81.9761 47 -81.4689 48 -81.5506 49 -81.7263 50 -81.6524
51 -80.8943 52 -80.8169 53 -81.3010 54 -81.4467 55 -77.2608
56 -77.6139 57 -38.3187 58 -37.9197
E-fermi : -2.4162 XC(G=0): -7.9788 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3904 2.00000
2 -28.2617 2.00000
3 -28.1283 2.00000
4 -28.0164 2.00000
5 -27.9907 2.00000
6 -27.7427 2.00000
7 -27.6515 2.00000
8 -27.5719 2.00000
9 -27.4469 2.00000
10 -27.3538 2.00000
11 -27.2705 2.00000
12 -27.1799 2.00000
13 -27.0084 2.00000
14 -26.9160 2.00000
15 -26.7456 2.00000
16 -26.5631 2.00000
17 -26.4018 2.00000
18 -26.2847 2.00000
19 -26.1670 2.00000
20 -26.1292 2.00000
21 -26.0761 2.00000
22 -25.9761 2.00000
23 -25.9348 2.00000
24 -25.8942 2.00000
25 -25.8656 2.00000
26 -25.8519 2.00000
27 -25.8335 2.00000
28 -25.6852 2.00000
29 -25.6566 2.00000
30 -25.6413 2.00000
31 -25.5507 2.00000
32 -25.5331 2.00000
33 -25.5306 2.00000
34 -25.4256 2.00000
35 -25.4126 2.00000
36 -24.8476 2.00000
37 -22.7102 2.00000
38 -22.3350 2.00000
39 -15.7923 2.00000
40 -15.6402 2.00000
41 -15.4838 2.00000
42 -15.2079 2.00000
43 -14.8260 2.00000
44 -14.4961 2.00000
45 -14.2577 2.00000
46 -13.8652 2.00000
47 -13.4277 2.00000
48 -12.9816 2.00000
49 -12.6618 2.00000
50 -12.5551 2.00000
51 -12.1759 2.00000
52 -11.7794 2.00000
53 -11.4910 2.00000
54 -11.3250 2.00000
55 -11.0857 2.00000
56 -11.0364 2.00000
57 -10.7729 2.00000
58 -10.6283 2.00000
59 -10.4900 2.00000
60 -10.4694 2.00000
61 -10.2862 2.00000
62 -10.2012 2.00000
63 -10.1365 2.00000
64 -10.0966 2.00000
65 -10.0654 2.00000
66 -9.8834 2.00000
67 -9.8661 2.00000
68 -9.7852 2.00000
69 -9.7513 2.00000
70 -9.7298 2.00000
71 -9.6523 2.00000
72 -9.6303 2.00000
73 -9.5176 2.00000
74 -9.4953 2.00000
75 -9.4602 2.00000
76 -9.3491 2.00000
77 -9.2781 2.00000
78 -9.2466 2.00000
79 -9.1759 2.00000
80 -9.0843 2.00000
81 -9.0233 2.00000
82 -8.9933 2.00000
83 -8.9062 2.00000
84 -8.8737 2.00000
85 -8.8396 2.00000
86 -8.7282 2.00000
87 -8.6405 2.00000
88 -8.4853 2.00000
89 -8.4079 2.00000
90 -8.2666 2.00000
91 -8.0727 2.00000
92 -8.0112 2.00000
93 -7.9393 2.00000
94 -7.2588 2.00000
95 -7.0791 2.00000
96 -6.9437 2.00000
97 -6.8273 2.00000
98 -6.7724 2.00000
99 -6.5610 2.00000
100 -6.5498 2.00000
101 -6.5038 2.00000
102 -6.4593 2.00000
103 -6.3926 2.00000
104 -6.3521 2.00000
105 -6.2899 2.00000
106 -6.2494 2.00000
107 -6.1785 2.00000
108 -6.1115 2.00000
109 -6.0699 2.00000
110 -6.0141 2.00000
111 -5.9615 2.00000
112 -5.9037 2.00000
113 -5.8640 2.00000
114 -5.8115 2.00000
115 -5.7920 2.00000
116 -5.7427 2.00000
117 -5.7180 2.00000
118 -5.6682 2.00000
119 -5.6259 2.00000
120 -5.6132 2.00000
121 -5.5420 2.00000
122 -5.5190 2.00000
123 -5.4687 2.00000
124 -5.4470 2.00000
125 -5.4360 2.00000
126 -5.3449 2.00000
127 -5.2919 2.00000
128 -5.2786 2.00000
129 -5.2246 2.00000
130 -5.1999 2.00000
131 -5.1833 2.00000
132 -5.1385 2.00000
133 -5.0964 2.00000
134 -5.0785 2.00000
135 -5.0233 2.00000
136 -5.0128 2.00000
137 -4.9602 2.00000
138 -4.9342 2.00000
139 -4.8817 2.00000
140 -4.8508 2.00000
141 -4.8419 2.00000
142 -4.8117 2.00000
143 -4.7862 2.00000
144 -4.7348 2.00000
145 -4.7107 2.00000
146 -4.6924 2.00000
147 -4.6621 2.00000
148 -4.6443 2.00000
149 -4.5954 2.00000
150 -4.5546 2.00000
151 -4.4142 2.00000
152 -4.4027 2.00000
153 -4.3703 2.00000
154 -4.3442 2.00000
155 -4.3052 2.00000
156 -4.2215 2.00000
157 -4.2026 2.00000
158 -4.1416 2.00000
159 -4.0966 2.00000
160 -4.0839 2.00000
161 -3.9551 2.00000
162 -3.8536 2.00000
163 -3.5559 2.00000
164 -3.4255 2.00000
165 -3.2586 2.00000
166 -3.0501 2.00007
167 -2.8776 2.00525
168 -2.5994 2.02813
169 -2.5723 1.96986
170 3.5211 0.00000
171 3.7278 0.00000
172 4.0320 0.00000
173 4.1405 0.00000
174 4.5197 0.00000
175 4.6037 0.00000
176 4.7032 0.00000
177 4.7373 0.00000
178 4.9625 0.00000
179 5.2046 0.00000
180 5.2967 0.00000
181 5.6314 0.00000
182 5.7086 0.00000
183 5.8518 0.00000
184 6.1587 0.00000
185 6.3696 0.00000
186 6.5874 0.00000
187 6.6661 0.00000
188 6.7676 0.00000
189 6.8815 0.00000
190 6.9508 0.00000
191 7.1000 0.00000
192 7.1996 0.00000
193 7.3310 0.00000
194 7.3632 0.00000
195 7.4947 0.00000
196 7.6923 0.00000
197 7.7557 0.00000
198 7.8218 0.00000
199 7.9134 0.00000
200 7.9345 0.00000
201 8.0246 0.00000
202 8.2599 0.00000
203 8.3267 0.00000
204 8.3863 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3588 2.00000
2 -28.2970 2.00000
3 -28.1338 2.00000
4 -28.0199 2.00000
5 -27.9929 2.00000
6 -27.7346 2.00000
7 -27.6393 2.00000
8 -27.5749 2.00000
9 -27.4539 2.00000
10 -27.3648 2.00000
11 -27.2944 2.00000
12 -27.1378 2.00000
13 -27.0200 2.00000
14 -26.9139 2.00000
15 -26.7458 2.00000
16 -26.5617 2.00000
17 -26.3995 2.00000
18 -26.2860 2.00000
19 -26.1745 2.00000
20 -26.1322 2.00000
21 -26.0839 2.00000
22 -25.9737 2.00000
23 -25.9311 2.00000
24 -25.8956 2.00000
25 -25.8680 2.00000
26 -25.8541 2.00000
27 -25.8258 2.00000
28 -25.6869 2.00000
29 -25.6551 2.00000
30 -25.6425 2.00000
31 -25.5524 2.00000
32 -25.5402 2.00000
33 -25.5298 2.00000
34 -25.4272 2.00000
35 -25.4135 2.00000
36 -24.8485 2.00000
37 -22.7109 2.00000
38 -22.3353 2.00000
39 -15.7852 2.00000
40 -15.6551 2.00000
41 -15.4888 2.00000
42 -15.1901 2.00000
43 -14.8227 2.00000
44 -14.4914 2.00000
45 -14.2807 2.00000
46 -13.8410 2.00000
47 -13.4314 2.00000
48 -13.0122 2.00000
49 -12.6366 2.00000
50 -12.5857 2.00000
51 -12.1396 2.00000
52 -11.7564 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.576 0.000 0.005 0.009 -0.002 -0.016 -0.028
13.576 18.053 0.001 0.007 0.012 -0.003 -0.021 -0.037
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0.005 0.007 0.008 -4.373 -0.001 -0.016 8.572 0.002
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total augmentation occupancy for first ion, spin component: 1
6.901 -3.181 0.190 0.331 0.342 0.034 0.067 0.080
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1518.32753 -3050.48365 -5177.83187 109.91809 436.44051 -85.82986
Hartree 6845.14065 5499.33493 3625.22543 126.53374 260.65901 -128.33859
E(xc) -1775.24296 -1775.06437 -1775.65141 -0.15836 0.82051 0.12952
Local -10527.71088 -7642.29211 -3672.17419 -237.79938 -641.04041 238.21096
n-local -1553.55308 -1550.30935 -1551.69752 -1.40566 4.25357 2.14928
augment 646.32506 646.59939 650.01685 0.01093 -7.80677 -3.25145
Kinetic 7260.73465 7234.35594 7260.55280 5.73021 -58.51835 -22.90039
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.7525897 -31.9777204 -35.6784054 2.8295666 -5.1919181 0.1694641
in kB -36.3365262 -69.3599791 -77.3868001 6.1373568 -11.2613198 0.3675693
external PRESSURE = -61.0277685 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+03 -.890E+01 -.189E+02 -.111E+03 0.832E+01 0.134E+02 0.982E+01 0.584E+00 0.531E+01 -.110E-02 -.676E-03 0.407E-02
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0.171E+03 0.406E+03 0.486E+02 -.204E+03 -.452E+03 -.576E+02 0.328E+02 0.465E+02 0.894E+01 0.176E-02 0.565E-02 0.486E-02
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0.154E+03 -.612E+02 0.393E+03 -.196E+03 0.829E+02 -.424E+03 0.425E+02 -.218E+02 0.305E+02 0.242E-02 -.466E-02 0.959E-02
0.269E+03 0.199E+03 -.372E+03 -.307E+03 -.226E+03 0.400E+03 0.381E+02 0.272E+02 -.285E+02 -.300E-02 0.268E-02 -.679E-02
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0.147E+03 0.167E+03 0.187E+03 -.185E+03 -.177E+03 -.229E+03 0.381E+02 0.986E+01 0.426E+02 -.181E-02 -.292E-02 0.199E-02
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0.563E+02 -.164E+03 -.482E+03 -.631E+02 0.186E+03 0.533E+03 0.687E+01 -.216E+02 -.507E+02 -.577E-02 -.632E-02 -.531E-02
0.184E+03 0.140E+03 -.153E+03 -.233E+03 -.162E+03 0.138E+03 0.494E+02 0.219E+02 0.145E+02 -.468E-02 -.263E-02 0.223E-02
0.854E+02 0.253E+03 0.453E+03 -.880E+02 -.287E+03 -.498E+03 0.261E+01 0.335E+02 0.445E+02 -.148E-01 -.538E-03 0.395E-03
0.405E+03 -.180E+03 0.781E+02 -.458E+03 0.186E+03 -.605E+02 0.535E+02 -.618E+01 -.177E+02 -.683E-02 0.578E-02 0.737E-02
0.504E+02 0.247E+03 0.214E+03 -.610E+02 -.301E+03 -.222E+03 0.105E+02 0.541E+02 0.805E+01 -.408E-02 -.320E-03 0.431E-02
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0.973E+02 -.201E+03 -.207E+03 -.103E+03 0.235E+03 0.251E+03 0.513E+01 -.339E+02 -.433E+02 -.703E-03 0.544E-02 0.703E-02
0.425E+03 -.114E+03 0.319E+03 -.465E+03 0.128E+03 -.356E+03 0.398E+02 -.145E+02 0.368E+02 -.907E-02 0.602E-02 0.221E-02
0.959E+02 0.173E+03 0.181E+03 -.104E+03 -.215E+03 -.213E+03 0.846E+01 0.413E+02 0.323E+02 -.618E-02 -.777E-02 -.107E-01
0.442E+03 -.172E+03 0.910E+01 -.490E+03 0.192E+03 0.419E+01 0.486E+02 -.199E+02 -.133E+02 -.154E-01 0.597E-02 -.918E-02
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0.569E+02 -.247E+03 0.215E+02 -.647E+02 0.287E+03 0.139E+02 0.774E+01 -.400E+02 -.355E+02 -.190E-02 0.209E-02 0.320E-02
-.387E+02 -.377E+03 -.387E+02 0.516E+02 0.418E+03 0.252E+02 -.129E+02 -.406E+02 0.136E+02 0.122E-02 -.104E-02 -.426E-02
0.584E+02 0.184E+03 -.235E+03 -.787E+02 -.193E+03 0.270E+03 0.204E+02 0.822E+01 -.359E+02 0.111E-04 0.236E-02 0.697E-02
0.426E+02 0.936E+01 -.383E+02 -.479E+02 -.125E+02 0.403E+02 0.513E+01 0.309E+01 -.203E+01 0.193E-02 -.313E-04 0.248E-03
-.409E+02 -.336E+02 0.863E+01 0.441E+02 0.380E+02 -.118E+02 -.319E+01 -.441E+01 0.313E+01 0.487E-03 0.100E-02 -.181E-02
-----------------------------------------------------------------------------------------------
0.236E+02 -.173E+02 0.215E+02 0.462E-12 0.130E-11 -.100E-11 -.236E+02 0.173E+02 -.216E+02 -.519E-02 -.334E-01 0.647E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37203 5.08021 7.71271 0.117989 0.007775 -0.239811
2.20886 6.00858 8.22342 0.099710 -0.071272 -0.000706
2.81112 6.32497 1.53837 -0.040419 -0.001575 -0.057749
2.46070 4.12621 5.26250 -0.117947 0.027412 0.060411
3.53452 4.04213 6.38831 0.050152 -0.002546 -0.069076
4.43468 1.70494 6.34740 -0.064826 0.025840 0.027130
0.85104 2.60707 6.83200 0.035025 0.169124 -0.043240
1.26274 3.08924 5.34923 0.022277 -0.189511 -0.068053
7.91995 3.61892 8.52660 -0.022916 -0.063810 0.074494
8.42177 2.52051 7.42103 -0.106619 -0.145046 -0.173867
7.38142 6.18932 7.38436 -0.043913 -0.081759 -0.036431
7.06851 4.94256 8.29274 -0.061970 -0.013922 -0.036034
6.53146 6.53448 4.77288 0.002095 0.186380 0.046974
7.44257 5.83997 5.84290 0.018682 0.010754 -0.093130
8.36164 8.19285 3.71027 0.040028 -0.057159 -0.127888
6.95531 7.95625 4.32754 0.120722 -0.040157 -0.033915
7.56505 0.82675 1.73908 0.006669 -0.134445 0.000397
8.45306 0.49217 2.94124 0.022094 -0.105650 -0.040563
3.68511 4.30257 8.79439 -0.042867 0.101992 0.034195
4.30950 6.03634 7.48825 0.150328 0.018137 -0.083819
1.92388 6.93405 7.27072 0.018144 0.050001 -0.024910
1.90890 5.33773 1.78394 -0.115959 -0.045814 0.049884
2.56348 7.35473 2.37202 0.010070 0.051373 -0.052888
4.04164 5.84666 1.84144 0.051776 0.068400 0.057817
3.05855 3.88442 4.05784 -0.064485 -0.055986 0.156203
1.99618 5.40314 5.21504 0.060431 -0.082824 0.012153
4.67871 4.41121 5.76251 0.016721 0.100490 0.052456
5.04219 2.00920 5.18367 0.027256 -0.023757 0.097093
3.66240 0.62040 6.13709 0.052526 -0.014714 0.010649
5.34836 1.36709 7.28110 -0.024290 -0.072741 -0.008998
1.37320 1.37480 6.97610 -0.046809 -0.037044 0.089025
1.48245 3.46147 7.70386 0.052680 0.023906 0.021762
1.70233 1.97917 4.69598 -0.169544 0.036010 0.003262
0.24128 3.63362 4.64557 0.072998 -0.117029 0.114865
6.98561 2.91295 0.19987 0.043741 0.004631 -0.026075
8.93220 3.89649 0.35778 -0.027061 -0.032971 0.032737
8.43768 1.36740 8.15984 0.002329 0.063816 -0.057107
7.54019 2.32082 6.42372 -0.001662 0.033201 0.063714
6.45441 7.14415 7.62698 -0.007424 -0.021009 0.036172
-0.46954 6.69639 7.80413 0.071263 -0.039628 -0.082897
6.93134 5.47451 0.50675 -0.004772 -0.065127 -0.013479
5.89261 4.41471 7.89758 0.157782 0.033968 -0.035821
6.50925 5.71066 3.68408 0.049428 0.095020 0.102065
5.26038 6.70023 5.21381 -0.049097 0.042366 -0.001714
7.19335 4.50902 5.72133 -0.062905 0.056338 0.040976
-0.31552 6.04000 5.45029 0.019048 0.024573 -0.016165
0.25281 8.28765 4.70749 0.052910 0.006863 -0.071824
-0.35337 7.14961 2.88699 -0.012064 0.188476 0.036144
6.84839 8.77230 5.41482 -0.115528 0.084625 0.125665
6.01230 8.30179 3.40545 -0.009792 0.042139 0.021679
7.37500 -0.26771 0.93255 0.008804 0.004835 0.126321
6.34767 1.32632 2.10276 0.061837 0.013278 -0.050294
0.70598 0.56993 2.46983 -0.074508 0.016023 0.045171
8.24982 1.48922 3.85513 -0.023311 0.004493 -0.055784
2.74595 6.79001 0.25022 0.001795 0.030091 0.155882
3.66394 2.73241 6.88217 0.025461 0.001276 -0.017639
1.32580 5.47602 8.56304 -0.171804 -0.035615 -0.028038
8.12260 1.59280 1.20111 -0.060279 -0.072497 -0.047377
-----------------------------------------------------------------------------------
total drift: 0.001398 0.005869 -0.001172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2492515310 eV
energy without entropy= -320.2744794896 energy(sigma->0) = -320.25766085
d Force = 0.2421163E-01[ 0.106E-01, 0.379E-01] d Energy = 0.2396771E-01 0.244E-03
d Force = 0.1333906E+02[ 0.134E+02, 0.132E+02] d Ewald = 0.1333897E+02 0.909E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.023968 1 .order -0.024212 -0.037868 -0.010556
(g-gl).g = 0.793E-01 g.g = 0.783E-01 gl.gl = 0.807E-01
g(Force) = 0.783E-01 g(Stress)= 0.000E+00 ortho =-0.428E-02
gamma = 0.98174
trial = 0.51094
opt step = 0.72466 (harmonic = 0.70842) maximal distance =0.02811274
next E = -320.251441 (d E = -0.02616)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1263977E-01 (-0.7811347E+00)
number of electron 338.0000011 magnetization
augmentation part 48.3576293 magnetization
free energy = -0.320236614155E+03 energy without entropy= -0.320261732336E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.1425502E-01 (-0.1690393E-01)
number of electron 338.0000011 magnetization
augmentation part 48.3596906 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9217
0.9217
free energy = -0.320250869178E+03 energy without entropy= -0.320276032274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.8918500E-04 (-0.2395010E-03)
number of electron 338.0000011 magnetization
augmentation part 48.3585327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5653
1.0233 2.1073
free energy = -0.320250958363E+03 energy without entropy= -0.320276135294E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 4) ---------------------------------------
eigenvalue-minimisations : 3612
total energy-change (2. order) :-0.3679584E-03 (-0.2001309E-03)
number of electron 338.0000011 magnetization
augmentation part 48.3579221 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2961
2.3418 0.9326 0.6137
free energy = -0.320251326321E+03 energy without entropy= -0.320276384108E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 5) ---------------------------------------
eigenvalue-minimisations : 3747
total energy-change (2. order) : 0.1673080E-04 (-0.3855375E-04)
number of electron 338.0000011 magnetization
augmentation part 48.3581238 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.4209 0.9063 0.7711 0.7711
free energy = -0.320251309590E+03 energy without entropy= -0.320276442322E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 6) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.2652005E-04 (-0.1168876E-04)
number of electron 338.0000011 magnetization
augmentation part 48.3580558 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.4683 0.9637 0.9637 0.8147 0.6234
free energy = -0.320251283070E+03 energy without entropy= -0.320276375074E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 96( 7) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.7448165E-05 (-0.5211236E-05)
number of electron 338.0000011 magnetization
augmentation part 48.3580558 magnetization
free energy = -0.320251275622E+03 energy without entropy= -0.320276414446E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4586 2 -57.6543 3 -60.5072 4 -58.7058 5 -58.5608
6 -60.8318 7 -59.1877 8 -58.9740 9 -59.2471 10 -59.2502
11 -59.0803 12 -59.0665 13 -58.8091 14 -58.9944 15 -58.6034
16 -58.7179 17 -57.5236 18 -58.2668 19 -81.4354 20 -81.3452
21 -81.0706 22 -81.5230 23 -81.3400 24 -81.2516 25 -81.5275
26 -81.6884 27 -81.6068 28 -81.6940 29 -81.5005 30 -81.5111
31 -81.9683 32 -82.3555 33 -81.6707 34 -81.8258 35 -81.9092
36 -82.1575 37 -81.9394 38 -81.9550 39 -81.8153 40 -81.9961
41 -81.7490 42 -81.9148 43 -81.6294 44 -81.6065 45 -81.9836
46 -81.9734 47 -81.4780 48 -81.5338 49 -81.7409 50 -81.6521
51 -80.8913 52 -80.8132 53 -81.2972 54 -81.4490 55 -77.2539
56 -77.6084 57 -38.3137 58 -37.9232
E-fermi : -2.4070 XC(G=0): -7.9789 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.3971 2.00000
2 -28.2792 2.00000
3 -28.1312 2.00000
4 -28.0228 2.00000
5 -27.9942 2.00000
6 -27.7374 2.00000
7 -27.6491 2.00000
8 -27.5687 2.00000
9 -27.4340 2.00000
10 -27.3491 2.00000
11 -27.2709 2.00000
12 -27.1806 2.00000
13 -27.0100 2.00000
14 -26.9206 2.00000
15 -26.7450 2.00000
16 -26.5631 2.00000
17 -26.4089 2.00000
18 -26.2818 2.00000
19 -26.1653 2.00000
20 -26.1315 2.00000
21 -26.0832 2.00000
22 -25.9691 2.00000
23 -25.9304 2.00000
24 -25.8928 2.00000
25 -25.8705 2.00000
26 -25.8593 2.00000
27 -25.8425 2.00000
28 -25.6910 2.00000
29 -25.6697 2.00000
30 -25.6374 2.00000
31 -25.5539 2.00000
32 -25.5402 2.00000
33 -25.5280 2.00000
34 -25.4427 2.00000
35 -25.4119 2.00000
36 -24.8440 2.00000
37 -22.7050 2.00000
38 -22.3270 2.00000
39 -15.7842 2.00000
40 -15.6308 2.00000
41 -15.4840 2.00000
42 -15.2031 2.00000
43 -14.8176 2.00000
44 -14.4902 2.00000
45 -14.2522 2.00000
46 -13.8682 2.00000
47 -13.4228 2.00000
48 -12.9783 2.00000
49 -12.6591 2.00000
50 -12.5534 2.00000
51 -12.1773 2.00000
52 -11.7767 2.00000
53 -11.4879 2.00000
54 -11.3229 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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13.576 18.053 0.001 0.007 0.012 -0.002 -0.022 -0.038
0.000 0.001 -4.375 0.009 -0.006 8.575 -0.016 0.012
0.005 0.007 0.009 -4.372 -0.001 -0.016 8.572 0.002
0.009 0.012 -0.006 -0.001 -4.369 0.012 0.002 8.565
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-0.016 -0.022 -0.016 8.572 0.002 0.032 -18.943 -0.005
-0.029 -0.038 0.012 0.002 8.565 -0.024 -0.005 -18.929
total augmentation occupancy for first ion, spin component: 1
6.911 -3.188 0.186 0.337 0.344 0.033 0.068 0.080
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0.186 -0.118 1.414 0.067 -0.093 0.134 -0.015 0.005
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0.080 -0.056 0.005 -0.006 0.118 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1525.73536 -3043.13486 -5183.41175 111.15455 438.04992 -87.15245
Hartree 6838.97335 5504.03526 3621.05828 126.46328 261.92650 -128.89600
E(xc) -1775.26844 -1775.07546 -1775.67476 -0.15358 0.82001 0.12640
Local -10514.35581 -7653.72887 -3662.71823 -238.68415 -643.87034 240.04560
n-local -1553.57966 -1550.32864 -1551.74851 -1.42736 4.28199 2.18093
augment 646.36575 646.54495 650.05418 -0.01219 -7.81196 -3.26046
Kinetic 7261.03615 7233.81375 7261.05638 5.60667 -58.65366 -22.94676
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.6825063 -31.9923590 -35.5028956 2.9472158 -5.2575304 0.0972679
in kB -36.1845146 -69.3917304 -77.0061177 6.3925390 -11.4036333 0.2109751
external PRESSURE = -60.8607875 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+03 -.903E+01 -.185E+02 -.111E+03 0.849E+01 0.129E+02 0.983E+01 0.559E+00 0.531E+01 -.595E-04 -.159E-02 0.394E-02
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-----------------------------------------------------------------------------------------------
0.239E+02 -.173E+02 0.213E+02 0.917E-12 -.441E-12 -.462E-13 -.239E+02 0.174E+02 -.214E+02 -.427E-02 -.283E-01 0.515E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37382 5.08143 7.71578 0.082788 0.024232 -0.295178
2.20978 6.00902 8.22714 0.115373 -0.074422 -0.017843
2.81225 6.32934 1.53954 -0.099706 0.059948 -0.070739
2.45997 4.12298 5.26332 -0.116944 0.073842 0.098809
3.53495 4.04181 6.39002 0.009413 0.013836 -0.099318
4.43576 1.70358 6.35091 -0.036470 0.111715 0.032156
0.85193 2.60399 6.83504 0.041503 0.224694 -0.090732
1.26304 3.08721 5.35263 -0.056946 -0.199637 -0.099586
7.92157 3.61702 8.52488 0.013816 -0.053641 0.124089
8.42527 2.51852 7.42303 -0.275091 -0.186837 -0.307449
7.38309 6.18967 7.38431 -0.024269 -0.120839 -0.042053
7.06909 4.93929 8.29221 0.012539 0.099591 -0.085992
6.53019 6.53747 4.77336 -0.045015 0.183963 0.077752
7.44356 5.84176 5.84243 -0.024504 0.011215 -0.115358
8.36089 8.19250 3.70759 0.002782 -0.043341 -0.187592
6.95372 7.95919 4.32834 0.210866 -0.091067 -0.105740
7.56200 0.82337 1.73416 -0.000835 -0.140874 0.019194
8.45076 0.49344 2.93788 0.002278 -0.151612 -0.056845
3.68752 4.30424 8.79489 -0.021700 0.068462 0.091418
4.31052 6.03799 7.48937 0.156135 0.012276 -0.077810
1.92458 6.93168 7.27305 -0.003876 0.072865 -0.070556
1.90640 5.34602 1.78600 -0.113921 -0.064245 0.055484
2.56754 7.35985 2.37512 0.026325 0.030652 -0.086531
4.04026 5.84801 1.83904 0.094688 0.052629 0.076587
3.05597 3.87875 4.05932 -0.043113 -0.063324 0.131161
1.99771 5.40148 5.21316 0.050988 -0.104359 0.019921
4.67587 4.41186 5.75994 0.056686 0.115367 0.061703
5.04375 2.00886 5.18822 0.053275 -0.010199 0.078287
3.66469 0.62223 6.13754 -0.010669 -0.082488 0.018185
5.34840 1.36464 7.28530 -0.028698 -0.065755 -0.003740
1.37399 1.37317 6.97817 -0.018472 -0.084409 0.109691
1.48222 3.46065 7.70447 0.080204 0.035238 0.051382
1.70095 1.97602 4.69963 -0.175518 0.049067 -0.004138
0.23830 3.63162 4.65035 0.130817 -0.140791 0.137335
6.98751 2.91246 0.19854 0.031743 -0.017221 -0.013716
8.93450 3.89589 0.35699 -0.056915 -0.038815 0.017347
8.43637 1.36358 8.15823 0.006354 0.076412 -0.055529
7.54056 2.32037 6.42094 0.113428 0.060754 0.183572
6.45760 7.14518 7.62892 -0.003668 -0.026634 0.037983
-0.46598 6.69436 7.80179 0.054298 -0.038976 -0.070113
6.93310 5.47288 0.50534 -0.009589 -0.078877 0.009588
5.89472 4.41433 7.89623 0.092009 0.000190 -0.049689
6.50155 5.71317 3.68573 0.064179 0.098813 0.094058
5.25927 6.70552 5.21776 -0.025178 0.038184 -0.000471
7.19285 4.51076 5.72035 -0.055791 0.070504 0.040861
-0.31580 6.04233 5.44708 0.024975 0.017103 -0.010113
0.25370 8.28682 4.70066 0.089801 0.010251 -0.030936
-0.35669 7.14832 2.88294 -0.023609 0.209785 0.053152
6.85320 8.77407 5.41424 -0.137006 0.123479 0.187562
6.01199 8.30769 3.40690 -0.039561 0.042649 0.021683
7.37167 -0.27561 0.93360 0.003521 0.012819 0.123573
6.34453 1.32664 2.09431 0.079194 -0.000288 -0.048405
0.70297 0.57306 2.46467 -0.069452 0.014290 0.053495
8.24681 1.48963 3.85132 -0.024382 0.019497 -0.051584
2.74484 6.79518 0.25033 0.025418 0.017037 0.229225
3.66567 2.73407 6.88526 0.051562 -0.060767 -0.002839
1.32774 5.47671 8.56928 -0.177245 -0.046346 -0.034054
8.12045 1.58536 1.19227 -0.058817 -0.065589 -0.050603
-----------------------------------------------------------------------------------
total drift: -0.001763 -0.002513 0.002054
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2512756221 eV
energy without entropy= -320.2764144465 energy(sigma->0) = -320.25965523
d Force = 0.2143393E-02[-0.128E-03, 0.442E-02] d Energy = 0.2024091E-02 0.119E-03
d Force = 0.5638817E+01[ 0.566E+01, 0.562E+01] d Ewald = 0.5638815E+01 0.129E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.5192883E-01 (-0.4089389E+01)
number of electron 338.0000029 magnetization
augmentation part 48.3663881 magnetization
free energy = -0.320199354238E+03 energy without entropy= -0.320224279177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.7573168E-01 (-0.8925600E-01)
number of electron 338.0000029 magnetization
augmentation part 48.3709985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
0.9134
free energy = -0.320275085914E+03 energy without entropy= -0.320300374153E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.1767868E-03 (-0.1290911E-02)
number of electron 338.0000029 magnetization
augmentation part 48.3666456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4906
1.0277 1.9536
free energy = -0.320275262701E+03 energy without entropy= -0.320300276843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 4) ---------------------------------------
eigenvalue-minimisations : 3621
total energy-change (2. order) :-0.1564564E-02 (-0.9959707E-03)
number of electron 338.0000029 magnetization
augmentation part 48.3662157 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
2.3215 0.9477 0.5564
free energy = -0.320276827265E+03 energy without entropy= -0.320302607791E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 5) ---------------------------------------
eigenvalue-minimisations : 3828
total energy-change (2. order) : 0.4054583E-04 (-0.2714673E-03)
number of electron 338.0000029 magnetization
augmentation part 48.3657081 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0827
2.3640 0.8922 0.5373 0.5373
free energy = -0.320276786719E+03 energy without entropy= -0.320301897057E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 6) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.1161860E-03 (-0.3888426E-04)
number of electron 338.0000029 magnetization
augmentation part 48.3656143 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1383
2.4410 0.9523 0.9523 0.8137 0.5322
free energy = -0.320276670533E+03 energy without entropy= -0.320301853379E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 7) ---------------------------------------
eigenvalue-minimisations : 3711
total energy-change (2. order) : 0.6761770E-04 (-0.4388461E-04)
number of electron 338.0000029 magnetization
augmentation part 48.3657328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.4813 1.0522 1.0522 0.8746 0.8746 0.5409
free energy = -0.320276602916E+03 energy without entropy= -0.320301773412E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 97( 8) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) :-0.1606790E-05 (-0.5845031E-05)
number of electron 338.0000029 magnetization
augmentation part 48.3657328 magnetization
free energy = -0.320276604522E+03 energy without entropy= -0.320301749938E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
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51 -80.9356 52 -80.8125 53 -81.3277 54 -81.4374 55 -77.2650
56 -77.6190 57 -38.2562 58 -37.9161
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k-point 1 : 0.0000 0.0000 0.0000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1540.15639 -3016.55720 -5197.89713 116.42674 436.11343 -85.59929
Hartree 6827.69641 5523.86450 3609.03741 128.70961 261.11551 -127.15656
E(xc) -1775.38918 -1775.16415 -1775.78852 -0.14163 0.81527 0.12374
Local -10489.09766 -7698.70381 -3636.69523 -245.71232 -641.39966 236.77332
n-local -1553.74034 -1550.43684 -1551.98705 -1.44341 4.21046 2.22941
augment 646.44116 646.43499 650.18930 -0.06428 -7.76276 -3.28191
Kinetic 7261.91033 7232.95182 7262.64316 5.03948 -58.29839 -22.97239
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.4541717 -31.7291908 -34.6165619 2.8141833 -5.2061311 0.1163087
in kB -35.6892547 -68.8209162 -75.0836514 6.1039902 -11.2921477 0.2522747
external PRESSURE = -59.8646074 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
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0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
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length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.409E+02 -.327E+02 0.883E+01 0.440E+02 0.370E+02 -.121E+02 -.319E+01 -.435E+01 0.321E+01 -.620E-03 -.137E-02 0.267E-03
-----------------------------------------------------------------------------------------------
0.225E+02 -.179E+02 0.183E+02 0.774E-12 -.689E-12 0.771E-12 -.225E+02 0.179E+02 -.183E+02 0.119E-01 -.880E-02 -.314E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.37985 5.08466 7.71443 0.029125 0.033866 -0.106573
2.21481 6.00796 8.23460 -0.038907 0.002186 -0.085199
2.81197 6.34024 1.54015 -0.078432 0.033671 0.082345
2.45530 4.11808 5.26772 0.003243 -0.051924 0.118429
3.53613 4.04149 6.39103 -0.046506 0.046284 -0.059199
4.43709 1.70367 6.35925 0.029299 0.092549 0.030822
0.85492 2.60342 6.83909 0.021346 0.007820 -0.071365
1.26216 3.07756 5.35722 -0.060968 -0.003261 0.108117
7.92540 3.61152 8.52454 0.045353 0.028935 -0.001661
8.42537 2.50930 7.41907 -0.116326 0.070377 -0.128759
7.38600 6.18719 7.38309 0.066960 -0.024650 -0.051509
7.07066 4.93498 8.28879 0.231903 0.170711 -0.063071
6.52628 6.54874 4.77646 -0.087123 0.031813 0.095087
7.44501 5.84587 5.83834 -0.086515 0.064397 -0.008637
8.35938 8.19058 3.69688 -0.007783 0.111520 -0.012423
6.95596 7.96301 4.32721 0.073681 0.113536 -0.012598
7.55548 0.81243 1.72421 0.023096 0.017023 0.025755
8.44591 0.49211 2.92921 -0.060889 -0.033988 -0.018793
3.69209 4.30962 8.79840 0.009631 0.055480 0.037304
4.31687 6.04184 7.48968 0.107089 -0.027728 -0.074307
1.92594 6.92858 7.27613 0.007156 0.038390 -0.033933
1.89803 5.36196 1.79187 -0.038767 -0.028173 0.046970
2.57690 7.37156 2.37943 0.021193 0.014733 -0.095648
4.03984 5.85229 1.83597 0.048643 0.033134 0.096650
3.04933 3.86499 4.06597 0.020527 -0.078407 0.032121
2.00233 5.39516 5.20969 -0.055251 0.009294 0.040398
4.67134 4.41634 5.75610 0.098744 0.100112 0.042353
5.04851 2.00785 5.20000 0.106202 0.048346 0.002774
3.66929 0.62394 6.13898 -0.111902 -0.140197 0.031908
5.34773 1.35768 7.29414 -0.027675 -0.028769 0.023617
1.37516 1.36745 6.98550 0.000593 0.022855 0.106470
1.48387 3.45984 7.70714 0.069722 0.028632 0.039193
1.69332 1.97063 4.70730 -0.096199 -0.119924 -0.115564
0.23545 3.62359 4.66419 0.021168 -0.079719 0.043147
6.99240 2.91098 0.19534 -0.053092 -0.085547 0.071925
8.93787 3.89358 0.35576 -0.053478 -0.054312 0.028890
8.43376 1.35747 8.15333 -0.005040 -0.031803 -0.030636
7.54438 2.32104 6.41990 -0.013475 0.019055 0.036192
6.46430 7.14666 7.63407 0.039726 -0.071482 0.026670
-0.45695 6.68899 7.79494 -0.045687 -0.075001 -0.058512
6.93661 5.46730 0.50258 -0.027199 -0.057421 0.044254
5.90165 4.41353 7.89203 -0.116836 -0.085933 -0.099400
6.48687 5.72115 3.69175 0.082905 0.098455 0.039964
5.25624 6.71780 5.22616 0.042822 0.069989 -0.000015
7.19030 4.51636 5.71933 -0.042187 0.042153 -0.024973
-0.31571 6.04777 5.43997 0.006281 -0.013131 -0.019272
0.25799 8.28533 4.68528 0.103836 0.019971 -0.006969
-0.36440 7.15118 2.87575 0.015924 0.036896 -0.081061
6.85977 8.78116 5.41801 -0.073989 0.009332 0.040317
6.01028 8.32139 3.41055 0.008257 0.000651 0.067951
7.36467 -0.29209 0.93915 -0.033775 -0.098756 0.026879
6.33997 1.32731 2.07503 0.067262 -0.031807 -0.011110
0.69470 0.58012 2.45511 0.002865 -0.015911 0.041000
8.23975 1.49100 3.84183 -0.034963 -0.035552 -0.084211
2.74317 6.80665 0.25669 0.002005 -0.066046 0.032070
3.67074 2.73598 6.89176 0.055116 -0.058089 0.011095
1.32713 5.47693 8.58165 0.002981 0.015226 -0.096275
8.11429 1.56775 1.17209 -0.051689 -0.089861 -0.018996
-----------------------------------------------------------------------------------
total drift: -0.008981 0.001512 -0.007088
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2766045223 eV
energy without entropy= -320.3017499375 energy(sigma->0) = -320.28498633
d Force = 0.2559800E-01[ 0.125E-01, 0.387E-01] d Energy = 0.2532890E-01 0.269E-03
d Force = 0.2328682E+01[ 0.238E+01, 0.227E+01] d Ewald = 0.2328662E+01 0.202E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.025329 1 .order -0.025598 -0.038731 -0.012465
(g-gl).g = 0.644E-01 g.g = 0.704E-01 gl.gl = 0.783E-01
g(Force) = 0.704E-01 g(Stress)= 0.000E+00 ortho =-0.601E-03
gamma = 0.82200
trial = 0.55369
opt step = 0.84360 (harmonic = 0.81645) maximal distance =0.02428706
next E = -320.279829 (d E = -0.02855)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.1814925E-01 (-0.1121541E+01)
number of electron 338.0000035 magnetization
augmentation part 48.3697272 magnetization
free energy = -0.320258453663E+03 energy without entropy= -0.320283510821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 2) ---------------------------------------
eigenvalue-minimisations : 3783
total energy-change (2. order) :-0.2047831E-01 (-0.2422481E-01)
number of electron 338.0000035 magnetization
augmentation part 48.3707013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
0.9192
free energy = -0.320278931973E+03 energy without entropy= -0.320304173965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 3) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) :-0.8852027E-04 (-0.3477014E-03)
number of electron 338.0000035 magnetization
augmentation part 48.3698753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5056
1.0286 1.9826
free energy = -0.320279020493E+03 energy without entropy= -0.320304135384E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 4) ---------------------------------------
eigenvalue-minimisations : 3639
total energy-change (2. order) :-0.4929486E-03 (-0.2802535E-03)
number of electron 338.0000035 magnetization
augmentation part 48.3700991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
2.3273 0.9529 0.5464
free energy = -0.320279513442E+03 energy without entropy= -0.320304973872E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 5) ---------------------------------------
eigenvalue-minimisations : 3846
total energy-change (2. order) : 0.1882452E-04 (-0.8089102E-04)
number of electron 338.0000035 magnetization
augmentation part 48.3698016 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.3662 0.9014 0.5181 0.5181
free energy = -0.320279494617E+03 energy without entropy= -0.320304652722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 6) ---------------------------------------
eigenvalue-minimisations : 3630
total energy-change (2. order) : 0.3179520E-04 (-0.1049775E-04)
number of electron 338.0000035 magnetization
augmentation part 48.3697434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1301
2.4387 0.9333 0.9333 0.8256 0.5193
free energy = -0.320279462822E+03 energy without entropy= -0.320304657531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 7) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) : 0.1986801E-04 (-0.1199938E-04)
number of electron 338.0000035 magnetization
augmentation part 48.3697364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1416
2.4826 1.0664 1.0664 0.8512 0.8512 0.5320
free energy = -0.320279442954E+03 energy without entropy= -0.320304635886E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 98( 8) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.1549051E-06 (-0.1701785E-05)
number of electron 338.0000035 magnetization
augmentation part 48.3697364 magnetization
free energy = -0.320279443109E+03 energy without entropy= -0.320304622516E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4573 2 -57.6485 3 -60.4755 4 -58.6941 5 -58.5727
6 -60.8292 7 -59.1467 8 -58.9739 9 -59.2061 10 -59.2431
11 -59.0469 12 -59.0546 13 -58.8234 14 -58.9973 15 -58.6452
16 -58.7314 17 -57.5325 18 -58.2821 19 -81.3943 20 -81.3576
21 -81.0246 22 -81.4800 23 -81.3087 24 -81.2101 25 -81.5125
26 -81.7287 27 -81.6304 28 -81.6916 29 -81.5091 30 -81.4917
31 -81.8954 32 -82.3767 33 -81.7507 34 -81.8375 35 -81.9440
36 -82.1330 37 -81.9705 38 -82.0266 39 -81.7921 40 -81.9474
41 -81.7239 42 -81.9788 43 -81.6310 44 -81.6003 45 -81.9964
46 -81.9857 47 -81.4646 48 -81.6442 49 -81.6913 50 -81.6552
51 -80.9585 52 -80.8127 53 -81.3445 54 -81.4332 55 -77.2696
56 -77.6242 57 -38.2267 58 -37.9118
E-fermi : -2.4127 XC(G=0): -7.9781 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4298 2.00000
2 -28.3104 2.00000
3 -28.1321 2.00000
4 -28.0219 2.00000
5 -27.9645 2.00000
6 -27.7866 2.00000
7 -27.6547 2.00000
8 -27.5806 2.00000
9 -27.4560 2.00000
10 -27.3808 2.00000
11 -27.2957 2.00000
12 -27.2398 2.00000
13 -27.0311 2.00000
14 -26.8966 2.00000
15 -26.8048 2.00000
16 -26.5882 2.00000
17 -26.4129 2.00000
18 -26.3301 2.00000
19 -26.1706 2.00000
20 -26.1524 2.00000
21 -26.0365 2.00000
22 -26.0195 2.00000
23 -25.9395 2.00000
24 -25.9028 2.00000
25 -25.8826 2.00000
26 -25.8735 2.00000
27 -25.8243 2.00000
28 -25.6893 2.00000
29 -25.6626 2.00000
30 -25.5875 2.00000
31 -25.5731 2.00000
32 -25.5609 2.00000
33 -25.5136 2.00000
34 -25.4424 2.00000
35 -25.3951 2.00000
36 -24.8895 2.00000
37 -22.7294 2.00000
38 -22.3515 2.00000
39 -15.7819 2.00000
40 -15.6325 2.00000
41 -15.4713 2.00000
42 -15.2028 2.00000
43 -14.8209 2.00000
44 -14.4782 2.00000
45 -14.2403 2.00000
46 -13.8666 2.00000
47 -13.4167 2.00000
48 -12.9810 2.00000
49 -12.6558 2.00000
50 -12.5478 2.00000
51 -12.1706 2.00000
52 -11.7791 2.00000
53 -11.4845 2.00000
54 -11.3306 2.00000
55 -11.0899 2.00000
56 -11.0344 2.00000
57 -10.7873 2.00000
58 -10.6341 2.00000
59 -10.4983 2.00000
60 -10.4704 2.00000
61 -10.2799 2.00000
62 -10.2176 2.00000
63 -10.1529 2.00000
64 -10.0921 2.00000
65 -10.0722 2.00000
66 -9.8879 2.00000
67 -9.8834 2.00000
68 -9.7969 2.00000
69 -9.7716 2.00000
70 -9.7286 2.00000
71 -9.6574 2.00000
72 -9.6123 2.00000
73 -9.5231 2.00000
74 -9.5056 2.00000
75 -9.4611 2.00000
76 -9.3558 2.00000
77 -9.2897 2.00000
78 -9.2606 2.00000
79 -9.1886 2.00000
80 -9.0895 2.00000
81 -9.0342 2.00000
82 -8.9974 2.00000
83 -8.9217 2.00000
84 -8.8720 2.00000
85 -8.8509 2.00000
86 -8.7459 2.00000
87 -8.6436 2.00000
88 -8.4959 2.00000
89 -8.4369 2.00000
90 -8.2487 2.00000
91 -8.1086 2.00000
92 -7.9618 2.00000
93 -7.9557 2.00000
94 -7.2637 2.00000
95 -7.0943 2.00000
96 -6.9506 2.00000
97 -6.8485 2.00000
98 -6.7823 2.00000
99 -6.5792 2.00000
100 -6.5598 2.00000
101 -6.5011 2.00000
102 -6.4611 2.00000
103 -6.4043 2.00000
104 -6.3534 2.00000
105 -6.3056 2.00000
106 -6.2280 2.00000
107 -6.1884 2.00000
108 -6.1137 2.00000
109 -6.0784 2.00000
110 -6.0335 2.00000
111 -5.9691 2.00000
112 -5.8994 2.00000
113 -5.8664 2.00000
114 -5.8080 2.00000
115 -5.7891 2.00000
116 -5.7371 2.00000
117 -5.7235 2.00000
118 -5.6636 2.00000
119 -5.6413 2.00000
120 -5.6110 2.00000
121 -5.5575 2.00000
122 -5.5313 2.00000
123 -5.4748 2.00000
124 -5.4505 2.00000
125 -5.4416 2.00000
126 -5.3533 2.00000
127 -5.2929 2.00000
128 -5.2780 2.00000
129 -5.2237 2.00000
130 -5.2093 2.00000
131 -5.1877 2.00000
132 -5.1395 2.00000
133 -5.0973 2.00000
134 -5.0684 2.00000
135 -5.0266 2.00000
136 -5.0143 2.00000
137 -4.9681 2.00000
138 -4.9380 2.00000
139 -4.8817 2.00000
140 -4.8481 2.00000
141 -4.8427 2.00000
142 -4.8079 2.00000
143 -4.7888 2.00000
144 -4.7465 2.00000
145 -4.7095 2.00000
146 -4.7041 2.00000
147 -4.6653 2.00000
148 -4.6534 2.00000
149 -4.5977 2.00000
150 -4.5517 2.00000
151 -4.4246 2.00000
152 -4.4097 2.00000
153 -4.3742 2.00000
154 -4.3402 2.00000
155 -4.2918 2.00000
156 -4.2169 2.00000
157 -4.1958 2.00000
158 -4.1638 2.00000
159 -4.1017 2.00000
160 -4.0812 2.00000
161 -3.9523 2.00000
162 -3.8445 2.00000
163 -3.5433 2.00000
164 -3.4123 2.00000
165 -3.2520 2.00000
166 -3.0558 2.00005
167 -2.8689 2.00582
168 -2.5911 2.01989
169 -2.5719 1.97791
170 3.5885 0.00000
171 3.7586 0.00000
172 4.0644 0.00000
173 4.1322 0.00000
174 4.5609 0.00000
175 4.6233 0.00000
176 4.6836 0.00000
177 4.7302 0.00000
178 4.9854 0.00000
179 5.2390 0.00000
180 5.3245 0.00000
181 5.6541 0.00000
182 5.7102 0.00000
183 5.8848 0.00000
184 6.1699 0.00000
185 6.3980 0.00000
186 6.6227 0.00000
187 6.6711 0.00000
188 6.7914 0.00000
189 6.8943 0.00000
190 6.9629 0.00000
191 7.1063 0.00000
192 7.2150 0.00000
193 7.3366 0.00000
194 7.4139 0.00000
195 7.5136 0.00000
196 7.6976 0.00000
197 7.7844 0.00000
198 7.8430 0.00000
199 7.9461 0.00000
200 7.9687 0.00000
201 8.0380 0.00000
202 8.2745 0.00000
203 8.3386 0.00000
204 8.3912 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -28.3981 2.00000
2 -28.3446 2.00000
3 -28.1423 2.00000
4 -28.0242 2.00000
5 -27.9636 2.00000
6 -27.7724 2.00000
7 -27.6517 2.00000
8 -27.5857 2.00000
9 -27.4589 2.00000
10 -27.3904 2.00000
11 -27.3256 2.00000
12 -27.1947 2.00000
13 -27.0406 2.00000
14 -26.8950 2.00000
15 -26.8052 2.00000
16 -26.5869 2.00000
17 -26.4100 2.00000
18 -26.3308 2.00000
19 -26.1790 2.00000
20 -26.1560 2.00000
21 -26.0494 2.00000
22 -26.0161 2.00000
23 -25.9412 2.00000
24 -25.9050 2.00000
25 -25.8748 2.00000
26 -25.8684 2.00000
27 -25.8208 2.00000
28 -25.6883 2.00000
29 -25.6642 2.00000
30 -25.5907 2.00000
31 -25.5735 2.00000
32 -25.5599 2.00000
33 -25.5221 2.00000
34 -25.4433 2.00000
35 -25.3966 2.00000
36 -24.8904 2.00000
37 -22.7301 2.00000
38 -22.3518 2.00000
39 -15.7753 2.00000
40 -15.6461 2.00000
41 -15.4769 2.00000
42 -15.1847 2.00000
43 -14.8196 2.00000
44 -14.4709 2.00000
45 -14.2667 2.00000
46 -13.8392 2.00000
47 -13.4203 2.00000
48 -13.0122 2.00000
49 -12.6332 2.00000
50 -12.5767 2.00000
51 -12.1318 2.00000
52 -11.7590 2.00000
53 -11.4398 2.00000
54 -11.4006 2.00000
55 -11.0835 2.00000
56 -11.0518 2.00000
57 -10.7656 2.00000
58 -10.6662 2.00000
59 -10.5098 2.00000
60 -10.4443 2.00000
61 -10.3600 2.00000
62 -10.2375 2.00000
63 -10.1468 2.00000
64 -10.0782 2.00000
65 -10.0383 2.00000
66 -9.8951 2.00000
67 -9.8906 2.00000
68 -9.7991 2.00000
69 -9.7561 2.00000
70 -9.7021 2.00000
71 -9.6300 2.00000
72 -9.6089 2.00000
73 -9.5404 2.00000
74 -9.4997 2.00000
75 -9.4454 2.00000
76 -9.3480 2.00000
77 -9.2772 2.00000
78 -9.2273 2.00000
79 -9.2018 2.00000
80 -9.1217 2.00000
81 -9.0565 2.00000
82 -9.0161 2.00000
83 -8.9247 2.00000
84 -8.8724 2.00000
85 -8.8522 2.00000
86 -8.7620 2.00000
87 -8.5829 2.00000
88 -8.5693 2.00000
89 -8.4329 2.00000
90 -8.2514 2.00000
91 -8.1062 2.00000
92 -7.9697 2.00000
93 -7.9408 2.00000
94 -7.2458 2.00000
95 -7.0965 2.00000
96 -7.0083 2.00000
97 -6.8161 2.00000
98 -6.7736 2.00000
99 -6.6126 2.00000
100 -6.5521 2.00000
101 -6.5000 2.00000
102 -6.4736 2.00000
103 -6.3805 2.00000
104 -6.3693 2.00000
105 -6.3374 2.00000
106 -6.2069 2.00000
107 -6.0990 2.00000
108 -6.0795 2.00000
109 -6.0548 2.00000
110 -6.0204 2.00000
111 -5.9818 2.00000
112 -5.9274 2.00000
113 -5.8906 2.00000
114 -5.8130 2.00000
115 -5.7664 2.00000
116 -5.7289 2.00000
117 -5.6999 2.00000
118 -5.6796 2.00000
119 -5.6297 2.00000
120 -5.5998 2.00000
121 -5.5800 2.00000
122 -5.5424 2.00000
123 -5.4777 2.00000
124 -5.4567 2.00000
125 -5.4270 2.00000
126 -5.3693 2.00000
127 -5.3250 2.00000
128 -5.2592 2.00000
129 -5.2476 2.00000
130 -5.2194 2.00000
131 -5.1942 2.00000
132 -5.1353 2.00000
133 -5.1251 2.00000
134 -5.1000 2.00000
135 -5.0971 2.00000
136 -4.9874 2.00000
137 -4.9717 2.00000
138 -4.9007 2.00000
139 -4.8725 2.00000
140 -4.8425 2.00000
141 -4.8241 2.00000
142 -4.8184 2.00000
143 -4.7669 2.00000
144 -4.7428 2.00000
145 -4.7245 2.00000
146 -4.7062 2.00000
147 -4.6491 2.00000
148 -4.6454 2.00000
149 -4.6018 2.00000
150 -4.5485 2.00000
151 -4.4944 2.00000
152 -4.4227 2.00000
153 -4.3629 2.00000
154 -4.3269 2.00000
155 -4.2863 2.00000
156 -4.2280 2.00000
157 -4.1844 2.00000
158 -4.1649 2.00000
159 -4.0943 2.00000
160 -4.0655 2.00000
161 -3.9630 2.00000
162 -3.8110 2.00000
163 -3.5665 2.00000
164 -3.3966 2.00000
165 -3.2892 2.00000
166 -3.0466 2.00007
167 -2.8756 2.00509
168 -2.5903 2.01841
169 -2.5789 1.99502
170 3.6336 0.00000
171 3.7705 0.00000
172 3.9524 0.00000
173 4.1270 0.00000
174 4.4748 0.00000
175 4.6051 0.00000
176 4.6934 0.00000
177 4.7797 0.00000
178 5.0868 0.00000
179 5.2488 0.00000
180 5.3409 0.00000
181 5.6443 0.00000
182 5.8388 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1547.70311 -3002.75721 -5205.41413 119.25583 435.06050 -84.78013
Hartree 6821.78402 5534.16554 3602.83072 129.92700 260.66367 -126.23073
E(xc) -1775.44888 -1775.20690 -1775.84424 -0.13522 0.81259 0.12226
Local -10475.86047 -7722.04067 -3623.21691 -249.50330 -640.03313 235.03568
n-local -1553.81772 -1550.48879 -1552.10739 -1.45434 4.17808 2.25321
augment 646.48109 646.37900 650.26352 -0.09120 -7.73758 -3.29287
Kinetic 7262.36871 7232.50366 7263.48004 4.74764 -58.11765 -22.98152
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -16.3148586 -31.5638687 -34.1268894 2.7464054 -5.1735189 0.1258937
in kB -35.3870831 -68.4623308 -74.0215472 5.9569793 -11.2214117 0.2730646
external PRESSURE = -59.2903204 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.176E+03 0.406E+03 0.529E+02 -.209E+03 -.453E+03 -.626E+02 0.328E+02 0.470E+02 0.974E+01 0.280E-02 0.374E-02 -.212E-02
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0.155E+03 -.649E+02 0.392E+03 -.198E+03 0.869E+02 -.422E+03 0.429E+02 -.219E+02 0.299E+02 0.133E-02 -.432E-02 0.571E-02
0.268E+03 0.195E+03 -.374E+03 -.307E+03 -.223E+03 0.402E+03 0.387E+02 0.274E+02 -.288E+02 0.307E-02 -.172E-02 -.189E-02
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0.148E+03 0.162E+03 0.191E+03 -.187E+03 -.171E+03 -.234E+03 0.383E+02 0.918E+01 0.431E+02 0.272E-02 0.621E-03 -.181E-02
0.207E+03 -.401E+03 -.223E+03 -.245E+03 0.442E+03 0.235E+03 0.380E+02 -.414E+02 -.116E+02 0.316E-02 0.977E-03 0.683E-03
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0.559E+02 -.162E+03 -.485E+03 -.626E+02 0.183E+03 0.536E+03 0.663E+01 -.216E+02 -.506E+02 0.258E-02 -.236E-02 -.895E-03
0.188E+03 0.140E+03 -.148E+03 -.239E+03 -.162E+03 0.133E+03 0.503E+02 0.221E+02 0.152E+02 0.596E-02 -.991E-03 -.279E-02
0.898E+02 0.254E+03 0.453E+03 -.933E+02 -.288E+03 -.497E+03 0.368E+01 0.338E+02 0.442E+02 -.204E-02 0.272E-02 0.383E-02
0.404E+03 -.180E+03 0.747E+02 -.457E+03 0.187E+03 -.567E+02 0.532E+02 -.623E+01 -.180E+02 -.115E-02 0.280E-02 0.137E-02
0.508E+02 0.246E+03 0.217E+03 -.617E+02 -.300E+03 -.225E+03 0.108E+02 0.542E+02 0.776E+01 -.826E-04 0.146E-02 -.232E-02
-.291E+03 -.779E+02 0.142E+03 0.345E+03 0.857E+02 -.159E+03 -.539E+02 -.779E+01 0.165E+02 0.917E-03 0.178E-02 -.624E-02
-.384E+03 -.504E+02 -.156E+03 0.423E+03 0.536E+02 0.195E+03 -.388E+02 -.311E+01 -.390E+02 -.122E-02 -.459E-03 -.908E-02
-.141E+03 0.237E+03 0.312E+03 0.155E+03 -.279E+03 -.346E+03 -.141E+02 0.427E+02 0.335E+02 -.315E-02 0.273E-02 -.659E-03
0.909E+02 -.197E+03 -.206E+03 -.956E+02 0.231E+03 0.249E+03 0.463E+01 -.336E+02 -.428E+02 0.345E-02 0.457E-02 0.652E-03
0.427E+03 -.115E+03 0.312E+03 -.467E+03 0.130E+03 -.348E+03 0.398E+02 -.152E+02 0.361E+02 0.166E-02 0.537E-02 0.340E-05
0.975E+02 0.174E+03 0.181E+03 -.106E+03 -.217E+03 -.213E+03 0.859E+01 0.425E+02 0.316E+02 0.406E-03 -.329E-02 0.373E-02
0.442E+03 -.174E+03 0.355E+01 -.490E+03 0.195E+03 0.903E+01 0.483E+02 -.208E+02 -.126E+02 0.128E-02 -.167E-02 -.444E-02
-.467E+03 -.871E+02 0.262E+03 0.517E+03 0.911E+02 -.280E+03 -.505E+02 -.403E+01 0.177E+02 -.529E-02 0.505E-03 0.470E-03
0.581E+02 -.252E+03 0.225E+02 -.660E+02 0.292E+03 0.126E+02 0.784E+01 -.400E+02 -.352E+02 -.552E-03 -.174E-02 -.244E-02
-.378E+02 -.377E+03 -.331E+02 0.498E+02 0.418E+03 0.186E+02 -.120E+02 -.411E+02 0.144E+02 -.181E-02 0.373E-02 0.494E-02
0.584E+02 0.181E+03 -.236E+03 -.783E+02 -.189E+03 0.272E+03 0.200E+02 0.779E+01 -.362E+02 0.164E-02 0.250E-03 -.251E-03
0.419E+02 0.954E+01 -.383E+02 -.468E+02 -.125E+02 0.402E+02 0.504E+01 0.298E+01 -.203E+01 -.381E-03 -.254E-03 0.234E-03
-.408E+02 -.324E+02 0.891E+01 0.440E+02 0.366E+02 -.122E+02 -.318E+01 -.432E+01 0.324E+01 -.316E-03 -.769E-03 0.148E-03
-----------------------------------------------------------------------------------------------
0.217E+02 -.182E+02 0.168E+02 0.199E-12 0.263E-12 0.104E-11 -.217E+02 0.182E+02 -.167E+02 0.831E-02 -.315E-02 -.213E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38301 5.08635 7.71372 0.002212 0.038280 -0.008067
2.21745 6.00741 8.23851 -0.119897 0.044036 -0.120972
2.81183 6.34594 1.54048 -0.066579 0.018809 0.166268
2.45285 4.11551 5.27002 0.066421 -0.118488 0.128701
3.53674 4.04132 6.39155 -0.075306 0.062238 -0.038031
4.43778 1.70371 6.36362 0.063196 0.081468 0.030728
0.85649 2.60312 6.84122 0.010458 -0.105243 -0.060084
1.26169 3.07250 5.35962 -0.063051 0.102300 0.219148
7.92740 3.60864 8.52436 0.062768 0.073018 -0.067258
8.42543 2.50448 7.41700 -0.030772 0.204481 -0.033378
7.38752 6.18589 7.38244 0.114748 0.026379 -0.055960
7.07148 4.93273 8.28700 0.349085 0.209575 -0.049704
6.52423 6.55465 4.77808 -0.109288 -0.047295 0.104433
7.44577 5.84802 5.83620 -0.119068 0.092949 0.046893
8.35859 8.18957 3.69127 -0.014701 0.197124 0.081755
6.95713 7.96501 4.32662 0.003101 0.220037 0.034359
7.55206 0.80670 1.71900 0.037285 0.101538 0.028321
8.44337 0.49142 2.92466 -0.095276 0.026996 0.000028
3.69448 4.31243 8.80024 0.026056 0.048749 0.007798
4.32019 6.04386 7.48985 0.082355 -0.048240 -0.072556
1.92666 6.92695 7.27774 0.013147 0.020042 -0.014221
1.89364 5.37031 1.79495 0.002298 -0.008677 0.042126
2.58180 7.37770 2.38168 0.018212 0.006760 -0.099855
4.03962 5.85453 1.83436 0.022494 0.023559 0.106304
3.04586 3.85779 4.06945 0.053736 -0.085488 -0.018737
2.00474 5.39184 5.20788 -0.110205 0.069151 0.051021
4.66897 4.41868 5.75409 0.120008 0.091388 0.032528
5.05100 2.00733 5.20616 0.134008 0.077524 -0.036052
3.67170 0.62483 6.13973 -0.165361 -0.169800 0.038776
5.34737 1.35404 7.29877 -0.026806 -0.009104 0.036391
1.37578 1.36445 6.98934 0.010613 0.076530 0.105278
1.48473 3.45942 7.70854 0.064533 0.025579 0.032830
1.68933 1.96780 4.71132 -0.054205 -0.211325 -0.176246
0.23395 3.61938 4.67144 -0.037210 -0.047257 -0.007513
6.99496 2.91020 0.19366 -0.098240 -0.121869 0.117572
8.93964 3.89236 0.35512 -0.051979 -0.061882 0.035614
8.43239 1.35427 8.15076 -0.011245 -0.088857 -0.017448
7.54638 2.32139 6.41936 -0.081583 -0.002943 -0.042854
6.46781 7.14743 7.63676 0.062289 -0.095140 0.019939
-0.45222 6.68617 7.79135 -0.097345 -0.093108 -0.051932
6.93844 5.46438 0.50113 -0.036959 -0.046104 0.061779
5.90529 4.41311 7.88983 -0.227752 -0.131712 -0.126552
6.47919 5.72533 3.69490 0.094982 0.098460 0.010999
5.25466 6.72423 5.23057 0.078452 0.085616 -0.001184
7.18896 4.51929 5.71880 -0.034645 0.027670 -0.060095
-0.31567 6.05061 5.43626 -0.003560 -0.028086 -0.024035
0.26024 8.28454 4.67722 0.109872 0.025137 0.004636
-0.36843 7.15268 2.87198 0.037845 -0.056908 -0.153309
6.86321 8.78487 5.41998 -0.042160 -0.048496 -0.034330
6.00938 8.32857 3.41247 0.034094 -0.021803 0.091645
7.36101 -0.30072 0.94205 -0.054395 -0.158174 -0.023533
6.33758 1.32766 2.06493 0.061745 -0.050825 0.007335
0.69037 0.58382 2.45010 0.040982 -0.032035 0.035010
8.23605 1.49173 3.83686 -0.041041 -0.063412 -0.099871
2.74229 6.81265 0.26002 -0.009859 -0.108992 -0.072845
3.67339 2.73697 6.89516 0.055960 -0.055738 0.018300
1.32681 5.47704 8.58813 0.095050 0.045767 -0.128495
8.11107 1.55854 1.16152 -0.049519 -0.104156 -0.001401
-----------------------------------------------------------------------------------
total drift: -0.008378 0.000935 -0.006914
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.2794431089 eV
energy without entropy= -320.3046225157 energy(sigma->0) = -320.28783624
d Force = 0.2901751E-02[-0.723E-03, 0.653E-02] d Energy = 0.2838587E-02 0.632E-04
d Force = 0.1263684E+01[ 0.128E+01, 0.125E+01] d Ewald = 0.1263686E+01-0.242E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.7471706E-01 (-0.4971883E+01)
number of electron 338.0000022 magnetization
augmentation part 48.3614002 magnetization
free energy = -0.320204725894E+03 energy without entropy= -0.320229791178E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.9366233E-01 (-0.1096971E+00)
number of electron 338.0000021 magnetization
augmentation part 48.3671565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9079
0.9079
free energy = -0.320298388221E+03 energy without entropy= -0.320322949755E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 3) ---------------------------------------
eigenvalue-minimisations : 3882
total energy-change (2. order) :-0.3426983E-03 (-0.1510566E-02)
number of electron 338.0000021 magnetization
augmentation part 48.3599780 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5143
1.0138 2.0148
free energy = -0.320298730919E+03 energy without entropy= -0.320323425704E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 4) ---------------------------------------
eigenvalue-minimisations : 3657
total energy-change (2. order) :-0.1822613E-02 (-0.1375374E-02)
number of electron 338.0000021 magnetization
augmentation part 48.3568494 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2731
2.3201 0.9431 0.5561
free energy = -0.320300553532E+03 energy without entropy= -0.320324890246E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 5) ---------------------------------------
eigenvalue-minimisations : 3810
total energy-change (2. order) : 0.1145114E-03 (-0.5051228E-03)
number of electron 338.0000021 magnetization
augmentation part 48.3575881 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.3653 0.8912 0.5133 0.5133
free energy = -0.320300439020E+03 energy without entropy= -0.320325022793E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 6) ---------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1482786E-03 (-0.4937899E-04)
number of electron 338.0000021 magnetization
augmentation part 48.3576603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1378
2.4552 0.9496 0.9496 0.8422 0.4922
free energy = -0.320300290742E+03 energy without entropy= -0.320324785956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 7) ---------------------------------------
eigenvalue-minimisations : 3693
total energy-change (2. order) : 0.8554000E-04 (-0.5373346E-04)
number of electron 338.0000021 magnetization
augmentation part 48.3581996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
2.4785 1.0673 1.0673 0.8286 0.8286 0.4956
free energy = -0.320300205202E+03 energy without entropy= -0.320324716053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 99( 8) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3128662E-08 (-0.8274505E-05)
number of electron 338.0000021 magnetization
augmentation part 48.3581996 magnetization
free energy = -0.320300205205E+03 energy without entropy= -0.320324738603E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4672 2 -57.6544 3 -60.4680 4 -58.7276 5 -58.6055
6 -60.8174 7 -59.1653 8 -58.9983 9 -59.2209 10 -59.2636
11 -59.0715 12 -59.0522 13 -58.8284 14 -58.9984 15 -58.6518
16 -58.7360 17 -57.5203 18 -58.2869 19 -81.3623 20 -81.3640
21 -81.0320 22 -81.4730 23 -81.3512 24 -81.1676 25 -81.5070
26 -81.7350 27 -81.6313 28 -81.6851 29 -81.4306 30 -81.4917
31 -81.9050 32 -82.3768 33 -81.7121 34 -81.8740 35 -81.9056
36 -82.1569 37 -81.9456 38 -82.0856 39 -81.7909 40 -81.9888
41 -81.7351 42 -81.8712 43 -81.6201 44 -81.6397 45 -81.9928
46 -81.9734 47 -81.4617 48 -81.6275 49 -81.6967 50 -81.6692
51 -80.9260 52 -80.8269 53 -81.3308 54 -81.4518 55 -77.2537
56 -77.6526 57 -38.2383 58 -37.9440
E-fermi : -2.4231 XC(G=0): -7.9790 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -28.4002 2.00000
2 -28.2601 2.00000
3 -28.1217 2.00000
4 -27.9947 2.00000
5 -27.9568 2.00000
6 -27.7781 2.00000
7 -27.6630 2.00000
8 -27.5824 2.00000
9 -27.4710 2.00000
10 -27.3751 2.00000
11 -27.2841 2.00000
12 -27.2030 2.00000
13 -27.0032 2.00000
14 -26.9158 2.00000
15 -26.8039 2.00000
16 -26.5637 2.00000
17 -26.4185 2.00000
18 -26.3227 2.00000
19 -26.1597 2.00000
20 -26.1314 2.00000
21 -26.0406 2.00000
22 -26.0134 2.00000
23 -25.9316 2.00000
24 -25.9084 2.00000
25 -25.8582 2.00000
26 -25.8336 2.00000
27 -25.8257 2.00000
28 -25.6819 2.00000
29 -25.6139 2.00000
30 -25.6008 2.00000
31 -25.5648 2.00000
32 -25.5448 2.00000
33 -25.4966 2.00000
34 -25.4400 2.00000
35 -25.3732 2.00000
36 -24.8829 2.00000
37 -22.7512 2.00000
38 -22.3218 2.00000
39 -15.8068 2.00000
40 -15.6789 2.00000
41 -15.4944 2.00000
42 -15.2378 2.00000
43 -14.8426 2.00000
44 -14.4826 2.00000
45 -14.2404 2.00000
46 -13.8775 2.00000
47 -13.4326 2.00000
48 -12.9963 2.00000
49 -12.6606 2.00000
50 -12.5500 2.00000
51 -12.1715 2.00000
52 -11.7867 2.00000
53 -11.4834 2.00000
54 -11.3312 2.00000
55 -11.0939 2.00000
56 -11.0275 2.00000
57 -10.7883 2.00000
58 -10.6340 2.00000
59 -10.5037 2.00000
60 -10.4725 2.00000
61 -10.2836 2.00000
62 -10.2074 2.00000
63 -10.1579 2.00000
64 -10.0929 2.00000
65 -10.0672 2.00000
66 -9.8917 2.00000
67 -9.8735 2.00000
68 -9.7834 2.00000
69 -9.7630 2.00000
70 -9.7216 2.00000
71 -9.6370 2.00000
72 -9.6134 2.00000
73 -9.5276 2.00000
74 -9.5011 2.00000
75 -9.4513 2.00000
76 -9.3548 2.00000
77 -9.2889 2.00000
78 -9.2593 2.00000
79 -9.1859 2.00000
80 -9.0840 2.00000
81 -9.0311 2.00000
82 -8.9964 2.00000
83 -8.9151 2.00000
84 -8.8672 2.00000
85 -8.8403 2.00000
86 -8.7378 2.00000
87 -8.6469 2.00000
88 -8.4920 2.00000
89 -8.4302 2.00000
90 -8.2437 2.00000
91 -8.1040 2.00000
92 -7.9621 2.00000
93 -7.9536 2.00000
94 -7.2635 2.00000
95 -7.0891 2.00000
96 -6.9433 2.00000
97 -6.8457 2.00000
98 -6.7678 2.00000
99 -6.5836 2.00000
100 -6.5516 2.00000
101 -6.5006 2.00000
102 -6.4681 2.00000
103 -6.3955 2.00000
104 -6.3606 2.00000
105 -6.2942 2.00000
106 -6.2251 2.00000
107 -6.1845 2.00000
108 -6.1021 2.00000
109 -6.0715 2.00000
110 -6.0194 2.00000
111 -5.9549 2.00000
112 -5.8933 2.00000
113 -5.8627 2.00000
114 -5.7993 2.00000
115 -5.7907 2.00000
116 -5.7404 2.00000
117 -5.7243 2.00000
118 -5.6643 2.00000
119 -5.6368 2.00000
120 -5.6150 2.00000
121 -5.5546 2.00000
122 -5.5292 2.00000
123 -5.4764 2.00000
124 -5.4486 2.00000
125 -5.4373 2.00000
126 -5.3511 2.00000
127 -5.2941 2.00000
128 -5.2791 2.00000
129 -5.2163 2.00000
130 -5.2074 2.00000
131 -5.1892 2.00000
132 -5.1422 2.00000
133 -5.0960 2.00000
134 -5.0719 2.00000
135 -5.0266 2.00000
136 -5.0081 2.00000
137 -4.9666 2.00000
138 -4.9347 2.00000
139 -4.8722 2.00000
140 -4.8447 2.00000
141 -4.8300 2.00000
142 -4.8071 2.00000
143 -4.7836 2.00000
144 -4.7364 2.00000
145 -4.7068 2.00000
146 -4.7009 2.00000
147 -4.6701 2.00000
148 -4.6475 2.00000
149 -4.5993 2.00000
150 -4.5480 2.00000
151 -4.4185 2.00000
152 -4.4073 2.00000
153 -4.3522 2.00000
154 -4.3387 2.00000
155 -4.2977 2.00000
156 -4.2137 2.00000
157 -4.1918 2.00000
158 -4.1625 2.00000
159 -4.1183 2.00000
160 -4.0884 2.00000
161 -3.9526 2.00000
162 -3.8566 2.00000
163 -3.5361 2.00000
164 -3.4357 2.00000
165 -3.2729 2.00000
166 -3.0649 2.00006
167 -2.9052 2.00342
168 -2.6010 2.01911
169 -2.5830 1.97974
170 3.5512 0.00000
171 3.7219 0.00000
172 4.0316 0.00000
173 4.1114 0.00000
174 4.4980 0.00000
175 4.5772 0.00000
176 4.6590 0.00000
177 4.7065 0.00000
178 4.9477 0.00000
179 5.2070 0.00000
180 5.2971 0.00000
181 5.6317 0.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.576 0.001 0.005 0.009 -0.002 -0.015 -0.028
13.576 18.053 0.001 0.006 0.012 -0.003 -0.020 -0.037
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total augmentation occupancy for first ion, spin component: 1
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0.341 -0.352 -0.088 -0.069 1.421 0.005 -0.006 0.117
0.034 -0.020 0.132 -0.013 0.005 0.016 -0.004 0.002
0.066 -0.044 -0.013 0.120 -0.006 -0.004 0.014 -0.001
0.079 -0.055 0.005 -0.006 0.117 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1566.50283 -2986.39004 -5219.60484 120.31227 430.94039 -80.76919
Hartree 6804.20312 5551.72191 3586.86405 132.24715 259.83447 -123.18347
E(xc) -1775.32766 -1775.09392 -1775.70311 -0.14373 0.79878 0.12672
Local -10439.86974 -7756.50252 -3592.89041 -253.24555 -635.81660 227.96103
n-local -1553.52843 -1550.07579 -1552.03928 -1.28195 4.16193 2.24036
augment 646.40826 646.27007 650.26012 -0.13602 -7.67304 -3.27816
Kinetic 7261.61794 7231.70319 7263.21930 4.40321 -57.48621 -22.86946
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.1178357 -32.4855999 -34.0126605 2.1553837 -5.2402907 0.2278241
in kB -37.1287481 -70.4615747 -73.7737836 4.6750477 -11.3662402 0.4941527
external PRESSURE = -60.4547021 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.102E+03 -.947E+01 -.185E+02 -.112E+03 0.882E+01 0.133E+02 0.967E+01 0.677E+00 0.540E+01 -.376E-02 0.111E-03 -.679E-03
0.762E+02 -.124E+02 -.869E+02 -.795E+02 0.223E+01 0.883E+02 0.335E+01 0.103E+02 -.146E+01 -.265E-02 0.610E-03 -.776E-03
-.163E+02 -.729E+02 -.310E+02 0.163E+02 0.729E+02 0.291E+02 0.241E-02 -.110E+00 0.199E+01 -.266E-02 -.192E-02 -.256E-02
0.114E+00 0.243E+02 0.544E+02 -.502E+00 -.304E+02 -.469E+02 0.484E+00 0.604E+01 -.760E+01 -.275E-02 0.202E-02 0.459E-05
0.726E+02 -.137E+02 -.143E+02 -.804E+02 0.186E+02 0.160E+02 0.797E+01 -.491E+01 -.166E+01 -.243E-02 0.205E-02 -.176E-02
0.333E+02 0.936E+02 -.217E+02 -.339E+02 -.926E+02 0.217E+02 0.541E+00 -.107E+01 -.580E-01 0.181E-04 0.405E-02 -.321E-02
0.318E+02 0.441E+02 0.515E+01 -.394E+02 -.419E+02 -.122E+02 0.767E+01 -.238E+01 0.721E+01 -.161E-02 0.198E-02 -.309E-02
-.250E+02 0.131E+02 0.286E+02 0.292E+02 -.940E+01 -.210E+02 -.424E+01 -.373E+01 -.759E+01 -.426E-02 0.279E-02 0.173E-02
-.438E+02 -.354E+01 -.230E+02 0.432E+02 0.641E+01 0.128E+02 0.556E+00 -.284E+01 0.102E+02 0.429E-02 0.345E-03 -.392E-02
-.526E+02 -.493E+01 -.553E+02 0.583E+02 0.129E+02 0.570E+02 -.561E+01 -.780E+01 -.157E+01 0.150E-02 0.921E-03 -.455E-02
-.146E+02 -.284E+02 -.397E+02 0.129E+02 0.201E+02 0.356E+02 0.174E+01 0.840E+01 0.404E+01 0.356E-02 0.516E-03 -.458E-02
-.842E+02 -.298E+02 -.748E+02 0.926E+02 0.304E+02 0.695E+02 -.856E+01 -.728E+00 0.527E+01 0.490E-02 0.929E-03 -.357E-02
0.324E+00 -.319E+02 0.597E+02 0.733E+01 0.360E+02 -.565E+02 -.757E+01 -.406E+01 -.328E+01 0.195E-02 -.236E-02 0.682E-03
0.301E+02 -.804E+02 0.914E+01 -.368E+02 0.878E+02 -.597E+01 0.667E+01 -.739E+01 -.310E+01 0.123E-02 -.138E-02 -.700E-03
-.528E+01 -.241E+02 0.737E+02 -.157E+01 0.302E+02 -.747E+02 0.693E+01 -.603E+01 0.113E+01 -.107E-03 -.143E-03 0.351E-02
0.101E+02 0.855E+01 0.618E+02 -.357E+01 -.159E+02 -.629E+02 -.661E+01 0.737E+01 0.118E+01 0.433E-03 -.109E-02 0.241E-02
-.342E+02 -.701E+02 0.554E+02 0.431E+02 0.758E+02 -.553E+02 -.895E+01 -.576E+01 -.107E+00 0.120E-02 -.254E-03 0.321E-03
-.807E+01 -.598E+01 0.106E+03 0.693E+00 -.496E+00 -.110E+03 0.738E+01 0.657E+01 0.380E+01 0.921E-03 -.913E-03 0.493E-02
-.185E+02 0.300E+03 -.473E+03 0.316E+02 -.330E+03 0.515E+03 -.131E+02 0.307E+02 -.423E+02 -.378E-02 0.726E-02 -.108E-02
-.388E+02 -.396E+03 -.660E+02 0.764E+02 0.435E+03 0.572E+02 -.377E+02 -.393E+02 0.874E+01 0.582E-02 0.276E-02 -.646E-02
0.164E+02 -.392E+03 0.936E+02 -.284E+02 0.430E+03 -.132E+03 0.120E+02 -.380E+02 0.383E+02 -.358E-02 -.676E-02 0.746E-03
0.192E+03 0.239E+03 -.123E+03 -.228E+03 -.278E+03 0.136E+03 0.362E+02 0.386E+02 -.123E+02 -.874E-02 0.118E-01 0.389E-02
-.526E+02 -.392E+03 -.158E+03 0.435E+02 0.436E+03 0.193E+03 0.906E+01 -.440E+02 -.356E+02 0.292E-02 0.696E-02 0.491E-02
-.293E+03 0.634E+02 -.139E+03 0.343E+03 -.836E+02 0.151E+03 -.505E+02 0.202E+02 -.117E+02 -.438E-02 0.367E-02 0.184E-02
-.168E+03 0.117E+03 0.548E+03 0.193E+03 -.127E+03 -.597E+03 -.241E+02 0.941E+01 0.491E+02 -.747E-02 -.427E-02 0.105E-01
0.760E+01 -.357E+03 0.196E+03 -.254E+02 0.410E+03 -.201E+03 0.177E+02 -.531E+02 0.501E+01 -.214E-02 -.381E-02 -.162E-02
-.125E+03 -.315E+02 0.305E+03 0.171E+03 0.470E+02 -.332E+03 -.464E+02 -.155E+02 0.267E+02 0.210E-02 0.749E-02 -.498E-02
-.753E+02 0.670E+02 0.475E+03 0.102E+03 -.551E+02 -.525E+03 -.269E+02 -.117E+02 0.501E+02 0.995E-02 0.459E-02 0.830E-02
0.175E+03 0.401E+03 0.546E+02 -.208E+03 -.448E+03 -.644E+02 0.323E+02 0.463E+02 0.981E+01 -.402E-02 -.245E-02 -.806E-03
-.412E+02 0.256E+03 -.383E+03 0.785E+02 -.272E+03 0.423E+03 -.373E+02 0.156E+02 -.394E+02 0.706E-02 -.366E-02 0.344E-02
-.167E+03 0.455E+03 -.192E+03 0.189E+03 -.508E+03 0.199E+03 -.224E+02 0.529E+02 -.660E+01 -.450E-02 -.261E-02 0.436E-02
-.107E+03 -.386E+01 -.345E+03 0.131E+03 0.326E+02 0.380E+03 -.234E+02 -.288E+02 -.354E+02 0.397E-03 0.432E-02 0.449E-03
-.182E+03 0.331E+03 0.362E+03 0.198E+03 -.377E+03 -.390E+03 -.169E+02 0.462E+02 0.283E+02 -.122E-01 -.350E-02 0.316E-02
0.155E+03 -.668E+02 0.392E+03 -.198E+03 0.887E+02 -.422E+03 0.432E+02 -.219E+02 0.301E+02 -.149E-02 -.529E-02 0.140E-01
0.267E+03 0.191E+03 -.372E+03 -.305E+03 -.218E+03 0.401E+03 0.384E+02 0.271E+02 -.286E+02 0.689E-02 -.245E-02 -.330E-02
-.254E+03 -.112E+02 -.425E+03 0.294E+03 0.221E+02 0.461E+03 -.396E+02 -.110E+02 -.366E+02 0.565E-02 0.123E-02 -.273E-02
-.759E+02 0.389E+03 -.241E+03 0.752E+02 -.436E+03 0.267E+03 0.634E+00 0.475E+02 -.265E+02 0.993E-03 -.781E-02 -.103E-01
0.149E+03 0.159E+03 0.192E+03 -.188E+03 -.168E+03 -.236E+03 0.387E+02 0.912E+01 0.434E+02 0.633E-02 0.170E-02 -.742E-02
0.206E+03 -.399E+03 -.224E+03 -.244E+03 0.440E+03 0.236E+03 0.379E+02 -.413E+02 -.120E+02 0.131E-01 -.456E-02 -.508E-02
-.266E+03 -.270E+03 -.235E+03 0.313E+03 0.294E+03 0.251E+03 -.477E+02 -.231E+02 -.159E+02 0.686E-02 -.760E-02 -.119E-01
0.573E+02 -.158E+03 -.486E+03 -.644E+02 0.179E+03 0.536E+03 0.712E+01 -.211E+02 -.507E+02 0.763E-02 -.497E-02 -.811E-03
0.185E+03 0.140E+03 -.149E+03 -.233E+03 -.161E+03 0.134E+03 0.491E+02 0.217E+02 0.146E+02 -.143E-02 -.422E-02 -.158E-01
0.914E+02 0.255E+03 0.454E+03 -.952E+02 -.288E+03 -.498E+03 0.388E+01 0.338E+02 0.442E+02 -.412E-02 0.719E-02 0.148E-01
0.405E+03 -.181E+03 0.727E+02 -.459E+03 0.187E+03 -.544E+02 0.536E+02 -.654E+01 -.183E+02 0.522E-03 0.596E-02 0.524E-02
0.500E+02 0.246E+03 0.219E+03 -.610E+02 -.300E+03 -.227E+03 0.109E+02 0.541E+02 0.770E+01 0.242E-02 0.638E-02 -.403E-02
-.291E+03 -.759E+02 0.145E+03 0.345E+03 0.834E+02 -.162E+03 -.536E+02 -.761E+01 0.166E+02 0.364E-02 0.390E-03 -.383E-02
-.386E+03 -.484E+02 -.154E+03 0.425E+03 0.513E+02 0.192E+03 -.391E+02 -.285E+01 -.385E+02 0.167E-02 -.446E-02 -.418E-02
-.140E+03 0.239E+03 0.310E+03 0.154E+03 -.281E+03 -.343E+03 -.138E+02 0.425E+02 0.334E+02 -.219E-02 -.477E-02 -.404E-02
0.874E+02 -.196E+03 -.206E+03 -.920E+02 0.229E+03 0.249E+03 0.460E+01 -.334E+02 -.430E+02 0.779E-02 0.320E-02 0.452E-02
0.429E+03 -.116E+03 0.310E+03 -.469E+03 0.131E+03 -.346E+03 0.400E+02 -.154E+02 0.360E+02 0.189E-02 0.581E-02 0.117E-01
0.985E+02 0.174E+03 0.180E+03 -.107E+03 -.217E+03 -.211E+03 0.866E+01 0.427E+02 0.308E+02 0.923E-03 -.154E-01 -.909E-03
0.443E+03 -.175E+03 0.940E+00 -.492E+03 0.196E+03 0.113E+02 0.485E+02 -.212E+02 -.122E+02 0.210E-03 -.583E-03 -.449E-02
-.467E+03 -.893E+02 0.261E+03 0.518E+03 0.936E+02 -.278E+03 -.504E+02 -.436E+01 0.176E+02 -.670E-02 0.189E-02 0.926E-03
0.585E+02 -.257E+03 0.217E+02 -.664E+02 0.297E+03 0.136E+02 0.782E+01 -.403E+02 -.353E+02 -.282E-02 -.771E-03 0.195E-03
-.377E+02 -.374E+03 -.306E+02 0.494E+02 0.415E+03 0.158E+02 -.117E+02 -.411E+02 0.146E+02 -.727E-02 0.168E-02 0.335E-02
0.594E+02 0.179E+03 -.236E+03 -.793E+02 -.186E+03 0.273E+03 0.199E+02 0.717E+01 -.364E+02 0.224E-02 0.293E-02 0.330E-02
0.416E+02 0.980E+01 -.386E+02 -.465E+02 -.127E+02 0.405E+02 0.503E+01 0.296E+01 -.206E+01 -.559E-04 0.219E-03 -.258E-03
-.409E+02 -.317E+02 0.955E+01 0.441E+02 0.360E+02 -.130E+02 -.321E+01 -.431E+01 0.336E+01 0.358E-03 -.119E-03 -.621E-03
-----------------------------------------------------------------------------------------------
0.210E+02 -.153E+02 0.172E+02 0.313E-12 -.711E-14 -.107E-11 -.211E+02 0.153E+02 -.171E+02 0.203E-01 0.569E-02 -.109E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.38932 5.09081 7.71208 -0.031507 0.027979 0.171712
2.21916 6.00760 8.24270 -0.018587 0.121791 -0.115504
2.80960 6.35778 1.54597 0.048698 -0.095531 0.075176
2.44996 4.10697 5.27834 0.093041 -0.036273 -0.079597
3.53575 4.04281 6.39148 0.116942 0.039264 0.081842
4.44100 1.70619 6.37315 0.019477 -0.154928 -0.063165
0.85989 2.59945 6.84366 -0.013353 -0.157516 0.115330
1.25894 3.06550 5.37077 0.006613 -0.047127 0.030717
7.93319 3.60508 8.52204 -0.090951 0.026729 -0.022917
8.42464 2.50091 7.41192 0.087033 0.156309 0.162763
7.39389 6.18410 7.37954 0.034373 0.070503 -0.058987
7.08332 4.93439 8.28201 -0.146618 -0.117779 0.016173
6.51698 6.56494 4.78435 0.084525 0.020109 -0.018407
7.44379 5.85499 5.83334 -0.037564 0.006616 0.063589
8.35659 8.19335 3.68257 0.076431 0.068986 0.096441
6.95954 7.97541 4.32645 -0.091567 0.064447 0.133914
7.54640 0.79833 1.70953 -0.043643 -0.069899 -0.034656
8.43556 0.49083 2.91569 0.005971 0.092635 -0.035336
3.69997 4.31943 8.80410 0.022832 0.058501 -0.080460
4.32917 6.04644 7.48805 -0.043791 -0.078114 -0.048835
1.92846 6.92432 7.28052 -0.016959 0.051859 -0.045998
1.88504 5.38656 1.80226 0.060064 0.022298 0.061859
2.59202 7.39002 2.38321 -0.024464 0.077494 -0.022306
4.03985 5.85965 1.83430 -0.081968 0.022005 0.118979
3.04055 3.84104 4.07578 0.037837 -0.069404 0.030871
2.00630 5.38732 5.20578 -0.111672 -0.034298 0.078129
4.66779 4.42599 5.75107 -0.016834 0.020057 0.040047
5.05984 2.00856 5.21730 0.102904 0.069597 -0.001746
3.67163 0.62162 6.14236 -0.052560 0.027850 0.059794
5.34589 1.34657 7.30899 -0.025726 0.017420 0.036481
1.37731 1.36076 7.00002 0.041360 0.108315 0.078134
1.48833 3.45933 7.71226 -0.000728 -0.030214 -0.033941
1.67985 1.95603 4.71410 -0.066971 -0.056540 -0.053155
0.22991 3.60969 4.68556 -0.067603 0.016397 -0.013237
6.99715 2.90509 0.19378 -0.007198 0.012051 0.007834
8.94161 3.88816 0.35489 -0.016621 -0.073912 0.040676
8.42935 1.34535 8.14517 -0.024087 0.012850 -0.082022
7.54795 2.32200 6.41703 -0.147598 0.002815 -0.125173
6.47657 7.14618 7.64268 0.057681 -0.082093 0.014371
-0.44571 6.67789 7.78274 0.032355 -0.019561 -0.000206
6.94098 5.45726 0.50008 0.006909 -0.030267 -0.056028
5.90581 4.40843 7.88178 0.197351 0.022110 -0.013503
6.46677 5.73647 3.70145 0.080779 0.061952 -0.034779
5.25382 6.73945 5.23923 -0.020762 0.106750 0.044573
7.18531 4.52589 5.71600 -0.020357 0.032766 -0.095559
-0.31569 6.05542 5.42820 -0.125809 -0.033973 -0.009947
0.26789 8.28374 4.66144 0.057372 0.048166 -0.023678
-0.37530 7.15397 2.86005 -0.009132 0.002641 -0.085661
6.86879 8.79078 5.42287 0.009383 -0.002322 -0.029214
6.00861 8.34212 3.41893 0.007273 0.001723 0.053984
7.35217 -0.32241 0.94710 -0.050690 -0.094549 -0.012793
6.33466 1.32687 2.04517 0.002068 -0.050720 0.056900
0.68301 0.59020 2.44122 0.049861 -0.057719 0.021258
8.22754 1.49130 3.82411 -0.077296 0.006770 -0.027378
2.74027 6.82134 0.26447 -0.028203 -0.168386 -0.156416
3.68028 2.73732 6.90242 0.017948 0.071898 -0.007473
1.32896 5.47860 8.59719 0.123988 0.025174 -0.152304
8.10325 1.53726 1.14058 0.029748 -0.033701 -0.051163
-----------------------------------------------------------------------------------
total drift: -0.005410 0.007854 -0.002300
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.3002052047 eV
energy without entropy= -320.3247386025 energy(sigma->0) = -320.30838300
d Force = 0.2100560E-01[ 0.537E-02, 0.366E-01] d Energy = 0.2076210E-01 0.244E-03
d Force = 0.1662310E+02[ 0.167E+02, 0.166E+02] d Ewald = 0.1662323E+02-0.129E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020762 1 .order -0.021006 -0.036641 -0.005371
(g-gl).g = 0.666E-01 g.g = 0.628E-01 gl.gl = 0.704E-01
g(Force) = 0.628E-01 g(Stress)= 0.000E+00 ortho =-0.249E-02
gamma = 0.94593
trial = 0.60606
opt step = 0.71623 (harmonic = 0.71015) maximal distance =0.01920538
next E = -320.300692 (d E = -0.02125)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 1) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.2723993E-02 (-0.1644578E+00)
number of electron 338.0000018 magnetization
augmentation part 48.3566571 magnetization
free energy = -0.320297481209E+03 energy without entropy= -0.320321997305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 2) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.3032947E-02 (-0.3561921E-02)
number of electron 338.0000018 magnetization
augmentation part 48.3566725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
0.9187
free energy = -0.320300514156E+03 energy without entropy= -0.320324927765E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 3) ---------------------------------------
eigenvalue-minimisations : 3873
total energy-change (2. order) :-0.3668888E-04 (-0.5064347E-04)
number of electron 338.0000018 magnetization
augmentation part 48.3564340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4245
1.0124 1.8367
free energy = -0.320300550845E+03 energy without entropy= -0.320325027126E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 4) ---------------------------------------
eigenvalue-minimisations : 3765
total energy-change (2. order) :-0.6194308E-04 (-0.4163244E-04)
number of electron 338.0000018 magnetization
augmentation part 48.3561758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2634
2.3416 0.9600 0.4886
free energy = -0.320300612788E+03 energy without entropy= -0.320324952937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 5) ---------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) : 0.3384695E-05 (-0.1866497E-04)
number of electron 338.0000018 magnetization
augmentation part 48.3562799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0479
2.3682 0.9080 0.4576 0.4576
free energy = -0.320300609403E+03 energy without entropy= -0.320325040201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 100( 6) ---------------------------------------
eigenvalue-minimisations : 2163
total energy-change (2. order) : 0.3420064E-05 (-0.1327463E-05)
number of electron 338.0000018 magnetization
augmentation part 48.3562799 magnetization
free energy = -0.320300605983E+03 energy without entropy= -0.320325029989E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.7167 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -58.4692 2 -57.6562 3 -60.4667 4 -58.7348 5 -58.6116
6 -60.8150 7 -59.1688 8 -59.0031 9 -59.2238 10 -59.2680
11 -59.0758 12 -59.0523 13 -58.8300 14 -58.9994 15 -58.6535
16 -58.7367 17 -57.5168 18 -58.2886 19 -81.3575 20 -81.3633
21 -81.0352 22 -81.4738 23 -81.3555 24 -81.1614 25 -81.5081
26 -81.7388 27 -81.6314 28 -81.6856 29 -81.4166 30 -81.4888
31 -81.9056 32 -82.3767 33 -81.7045 34 -81.8830 35 -81.8990
36 -82.1610 37 -81.9409 38 -82.0963 39 -81.7919 40 -81.9955
41 -81.7382 42 -81.8527 43 -81.6216 44 -81.6451 45 -81.9946
46 -81.9714 47 -81.4632 48 -81.6235 49 -81.6962 50 -81.6713
51 -80.9152 52 -80.8292 53 -81.3291 54 -81.4572 55 -77.2502
56 -77.6572 57 -38.2410 58 -37.9487
E-fermi : -2.4247 XC(G=0): -7.9793 alpha+bet : -5.8648
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.208 13.576 0.001 0.005 0.009 -0.002 -0.015 -0.028
13.576 18.053 0.001 0.006 0.012 -0.003 -0.020 -0.037
0.001 0.001 -4.375 0.008 -0.006 8.577 -0.016 0.012
0.005 0.006 0.008 -4.373 -0.001 -0.016 8.574 0.002
0.009 0.012 -0.006 -0.001 -4.370 0.012 0.002 8.567
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-0.015 -0.020 -0.016 8.574 0.002 0.032 -18.948 -0.005
-0.028 -0.037 0.012 0.002 8.567 -0.024 -0.005 -18.935
total augmentation occupancy for first ion, spin component: 1
6.818 -3.131 0.188 0.326 0.340 0.034 0.066 0.079
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0.188 -0.121 1.405 0.074 -0.087 0.132 -0.013 0.006
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0.079 -0.055 0.006 -0.006 0.117 0.002 -0.001 0.013
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 605.88150 605.88150 605.88150
Ewald -1569.89545 -2983.47356 -5222.15687 120.51933 430.17748 -80.04210
Hartree 6801.09151 5554.83312 3583.99452 132.66514 259.69029 -122.62962
E(xc) -1775.30391 -1775.07172 -1775.67566 -0.14531 0.79614 0.12758
Local -10433.43570 -7762.61732 -3587.43187 -253.93057 -635.04818 226.67940
n-local -1553.47602 -1549.99853 -1552.02323 -1.25031 4.15757 2.23696
augment 646.39612 646.25090 650.25905 -0.14448 -7.66062 -3.27534
Kinetic 7261.49244 7231.56249 7263.17253 4.33962 -57.36358 -22.84913
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -17.2495123 -32.6331119 -33.9800153 2.0534193 -5.2509050 0.2477413
in kB -37.4143559 -70.7815297 -73.7029759 4.4538860 -11.3892627 0.5373533
external PRESSURE = -60.6329538 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 738.67
direct lattice vectors reciprocal lattice vectors
9.039610330 0.000000000 0.000000000 0.110624237 0.000000000 0.000000000
0.000000000 9.039610330 0.000000000 0.000000000 0.110624237 0.000000000
0.000000000 0.000000000 9.039610330 0.000000000 0.000000000 0.110624237
length of vectors
9.039610330 9.039610330 9.039610330 0.110624237 0.110624237 0.110624237
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.209E+02 -.147E+02 0.172E+02 0.156E-12 0.320E-12 0.133E-11 -.209E+02 0.147E+02 -.172E+02 0.261E-01 0.582E-02 0.172E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
3.39047 5.09162 7.71178 -0.037752 0.027068 0.203968
2.21947 6.00764 8.24346 0.000107 0.134867 -0.113810
2.80919 6.35993 1.54697 0.069561 -0.114448 0.058793
2.44943 4.10542 5.27985 0.098110 -0.021397 -0.117834
3.53557 4.04308 6.39146 0.152020 0.034726 0.103867
4.44158 1.70663 6.37488 0.012920 -0.198156 -0.078394
0.86051 2.59879 6.84410 -0.018270 -0.167768 0.148283
1.25843 3.06422 5.37280 0.020636 -0.074069 -0.004768
7.93424 3.60443 8.52162 -0.119069 0.018228 -0.014770
8.42449 2.50026 7.41100 0.108704 0.147822 0.199132
7.39504 6.18377 7.37901 0.019229 0.078930 -0.059442
7.08547 4.93469 8.28110 -0.234227 -0.176551 0.029401
6.51566 6.56681 4.78548 0.119042 0.032531 -0.040025
7.44343 5.85625 5.83282 -0.022724 -0.008645 0.066347
8.35623 8.19404 3.68099 0.092487 0.044681 0.098493
6.95998 7.97730 4.32642 -0.108198 0.036862 0.151457
7.54537 0.79681 1.70780 -0.059344 -0.102239 -0.047254
8.43414 0.49072 2.91405 0.025318 0.105188 -0.042469
3.70096 4.32070 8.80480 0.022132 0.058945 -0.096410
4.33080 6.04691 7.48772 -0.066246 -0.082914 -0.044669
1.92879 6.92385 7.28102 -0.022762 0.057770 -0.051391
1.88348 5.38951 1.80359 0.071775 0.026864 0.065059
2.59388 7.39226 2.38349 -0.033547 0.089887 -0.006904
4.03989 5.86058 1.83428 -0.101143 0.020782 0.121716
3.03959 3.83800 4.07693 0.035282 -0.064873 0.040099
2.00659 5.38649 5.20539 -0.112131 -0.053837 0.083055
4.66758 4.42731 5.75053 -0.040795 0.006354 0.040790
5.06145 2.00878 5.21933 0.095550 0.067957 0.004283
3.67161 0.62104 6.14284 -0.033103 0.062830 0.062922
5.34562 1.34521 7.31085 -0.024931 0.022950 0.035625
1.37759 1.36009 7.00196 0.047099 0.113715 0.072148
1.48899 3.45931 7.71294 -0.012675 -0.039838 -0.045893
1.67812 1.95389 4.71461 -0.068291 -0.028324 -0.030996
0.22917 3.60793 4.68812 -0.071944 0.028551 -0.014865
6.99755 2.90416 0.19381 0.009198 0.036333 -0.012161
8.94197 3.88739 0.35485 -0.010276 -0.075838 0.041551
8.42879 1.34373 8.14416 -0.026180 0.032483 -0.092838
7.54823 2.32211 6.41661 -0.159769 0.003858 -0.139751
6.47816 7.14595 7.64375 0.056450 -0.079951 0.012603
-0.44453 6.67638 7.78117 0.055833 -0.004905 0.010278
6.94145 5.45597 0.49989 0.014844 -0.026769 -0.077758
5.90591 4.40758 7.88031 0.270227 0.048529 0.006581
6.46451 5.73849 3.70265 0.078913 0.055416 -0.043086
5.25367 6.74222 5.24081 -0.039823 0.109937 0.052356
7.18464 4.52709 5.71549 -0.017385 0.034349 -0.102034
-0.31569 6.05629 5.42673 -0.147820 -0.035555 -0.006916
0.26929 8.28359 4.65857 0.045670 0.052786 -0.028979
-0.37655 7.15421 2.85788 -0.016898 0.013405 -0.072678
6.86980 8.79186 5.42340 0.018373 0.006166 -0.027774
6.00847 8.34458 3.42011 0.002812 0.005026 0.045981
7.35057 -0.32636 0.94802 -0.049814 -0.081064 -0.011279
6.33413 1.32672 2.04158 -0.006547 -0.051150 0.066942
0.68167 0.59135 2.43961 0.050684 -0.062942 0.019534
8.22599 1.49122 3.82179 -0.083218 0.018050 -0.014779
2.73991 6.82292 0.26528 -0.031339 -0.179008 -0.171815
3.68153 2.73738 6.90374 0.009381 0.095252 -0.012261
1.32935 5.47889 8.59884 0.129449 0.021957 -0.156928
8.10183 1.53339 1.13678 0.044419 -0.020813 -0.060335
-----------------------------------------------------------------------------------
total drift: -0.000342 0.006008 0.001484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -320.3006059833 eV
energy without entropy= -320.3250299892 energy(sigma->0) = -320.30874732
d Force = 0.4358739E-03[-0.105E-03, 0.976E-03] d Energy = 0.4007785E-03 0.351E-04
d Force = 0.3028258E+01[ 0.303E+01, 0.303E+01] d Ewald = 0.3028256E+01 0.190E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 4.7 %
volume of typ 2: 7.6 %
volume of typ 3: 0.4 %
volume of typ 4: 0.0 %
total charge
# of ion s p d tot
------------------------------------------
1 0.669 1.290 0.076 2.035
2 0.670 1.354 0.069 2.093
3 0.636 1.290 0.135 2.062
4 0.667 1.339 0.082 2.088
5 0.665 1.315 0.073 2.053
6 0.634 1.286 0.136 2.056
7 0.669 1.323 0.079 2.071
8 0.665 1.331 0.083 2.079
9 0.668 1.298 0.076 2.042
10 0.665 1.314 0.082 2.061
11 0.666 1.335 0.083 2.083
12 0.668 1.324 0.081 2.073
13 0.667 1.346 0.084 2.096
14 0.669 1.339 0.082 2.090
15 0.666 1.349 0.082 2.098
16 0.669 1.347 0.081 2.098
17 0.672 1.375 0.080 2.127
18 0.671 1.354 0.081 2.106
19 1.484 3.725 0.012 5.220
20 1.485 3.734 0.012 5.232
21 1.481 3.730 0.012 5.222
22 1.482 3.729 0.011 5.222
23 1.483 3.730 0.012 5.225
24 1.483 3.728 0.012 5.223
25 1.484 3.720 0.012 5.216
26 1.484 3.726 0.012 5.222
27 1.485 3.736 0.013 5.233
28 1.484 3.732 0.012 5.228
29 1.484 3.730 0.012 5.226
30 1.483 3.732 0.012 5.227
31 1.486 3.724 0.013 5.223
32 1.484 3.741 0.011 5.236
33 1.485 3.725 0.012 5.222
34 1.484 3.730 0.012 5.227
35 1.486 3.727 0.012 5.226
36 1.484 3.725 0.012 5.221
37 1.485 3.724 0.012 5.221
38 1.484 3.734 0.013 5.232
39 1.485 3.723 0.012 5.220
40 1.484 3.728 0.012 5.224
41 1.484 3.716 0.012 5.212
42 1.485 3.745 0.013 5.243
43 1.484 3.720 0.012 5.215
44 1.484 3.728 0.012 5.225
45 1.486 3.735 0.012 5.233
46 1.486 3.730 0.012 5.228
47 1.483 3.723 0.012 5.218
48 1.483 3.723 0.012 5.217
49 1.483 3.722 0.011 5.217
50 1.485 3.722 0.012 5.219
51 1.480 3.725 0.011 5.216
52 1.481 3.727 0.011 5.219
53 1.483 3.719 0.011 5.213
54 1.483 3.728 0.011 5.222
55 1.255 2.925 0.020 4.200
56 1.245 2.950 0.019 4.213
57 0.167 0.002 0.000 0.170
58 0.171 0.003 0.000 0.174
--------------------------------------------------
tot 68.21 163.98 2.01 234.21
total amount of memory used by VASP MPI-rank0 242351. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 19631. kBytes
fftplans : 20519. kBytes
grid : 50707. kBytes
one-center: 178. kBytes
wavefun : 121316. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 3276.012
User time (sec): 2628.128
System time (sec): 647.884
Elapsed time (sec): 3313.070
Maximum memory used (kb): 732776.
Average memory used (kb): N/A
Minor page faults: 484539
Major page faults: 0
Voluntary context switches: 739942