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 2025.07.06 21:16:48
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on NCORE= 1 cores, 4 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = strcuture opt. (Si4O8H)6 (72 atoms 0*B)
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: strcuture opt. (Si4O8H)6 (72 atoms 0*B)
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 0.860 0.451 0.277- 36 1.63 26 1.64 25 1.65 70 1.66
2 0.847 0.375 0.992- 27 1.62 26 1.64 28 1.64 48 1.66
3 0.292 0.226 0.254- 32 1.61 59 1.63 30 1.63 29 1.64
4 0.383 0.993 0.437- 32 1.61 50 1.61 47 1.63 44 1.64
5 0.178 0.673 0.101- 76 1.47 39 1.64 41 1.64 33 1.65
6 0.588 0.059 0.838- 58 1.63 35 1.65 34 1.66 68 1.67
7 0.023 0.226 0.354- 30 1.63 43 1.63 37 1.63 36 1.65
8 0.368 0.507 0.249- 46 1.61 39 1.63 29 1.63 38 1.65
9 0.964 0.624 0.903- 27 1.63 33 1.64 57 1.65 40 1.65
10 0.113 0.196 0.651- 43 1.62 31 1.63 42 1.63 61 1.66
11 0.607 0.138 0.453- 45 1.37 44 1.38 52 1.38 78 1.43
12 0.497 0.735 0.413- 46 1.62 71 1.62 47 1.63 65 1.63
13 0.639 0.508 0.133- 38 1.62 48 1.64 25 1.66 49 1.67
14 0.184 0.913 0.660- 50 1.60 31 1.62 54 1.62 51 1.64
15 0.827 0.004 0.359- 52 1.63 37 1.63 67 1.63 53 1.65
16 0.241 0.676 0.818- 41 1.62 55 1.63 40 1.64 54 1.65
17 0.711 0.769 0.795- 56 1.63 66 1.64 35 1.65 57 1.65
18 0.462 0.060 0.089- 77 1.45 72 1.63 58 1.65 59 1.67
19 0.861 0.151 0.799- 28 1.64 60 1.65 34 1.66 61 1.67
20 0.615 0.372 0.602- 69 1.62 62 1.62 63 1.64 45 1.64
21 0.491 0.623 0.668- 65 1.63 63 1.63 56 1.64 55 1.64
22 0.900 0.905 0.643- 67 1.62 66 1.62 51 1.63 60 1.66
23 0.382 0.251 0.769- 69 1.61 64 1.63 42 1.65 68 1.68
24 0.767 0.717 0.275- 71 1.62 53 1.65 70 1.66 49 1.67
25 0.699 0.436 0.266- 1 1.65 13 1.66
26 0.916 0.397 0.136- 2 1.64 1 1.64
27 0.921 0.472 0.890- 2 1.62 9 1.63
28 0.864 0.223 0.943- 19 1.64 2 1.64
29 0.357 0.361 0.313- 8 1.63 3 1.64
30 0.135 0.251 0.243- 3 1.63 7 1.63
31 0.148 0.056 0.719- 14 1.62 10 1.63
32 0.310 0.099 0.346- 4 1.61 3 1.61
33 0.026 0.658 0.048- 9 1.64 5 1.65
34 0.704 0.144 0.760- 19 1.66 6 1.66
35 0.631 0.904 0.837- 6 1.65 17 1.65
36 0.932 0.356 0.383- 1 1.63 7 1.65
37 0.934 0.104 0.298- 15 1.63 7 1.63
38 0.480 0.502 0.132- 13 1.62 8 1.65
39 0.225 0.547 0.190- 8 1.63 5 1.64
40 0.086 0.636 0.797- 16 1.64 9 1.65
41 0.275 0.670 0.973- 16 1.62 5 1.64
42 0.248 0.276 0.682- 10 1.63 23 1.65
43 0.093 0.192 0.493- 10 1.62 7 1.63
44 0.501 0.074 0.509- 11 1.38 4 1.64
45 0.633 0.266 0.483- 11 1.37 20 1.64
46 0.411 0.615 0.355- 8 1.61 12 1.62
47 0.440 0.871 0.352- 4 1.63 12 1.63
48 0.693 0.424 0.007- 13 1.64 2 1.66
49 0.696 0.661 0.139- 24 1.67 13 1.67
50 0.274 0.933 0.534- 14 1.60 4 1.61
51 0.045 0.842 0.621- 22 1.63 14 1.64
52 0.683 0.072 0.363- 11 1.38 15 1.63
53 0.828 0.866 0.274- 24 1.65 15 1.65
54 0.258 0.830 0.774- 14 1.62 16 1.65
55 0.347 0.591 0.734- 16 1.63 21 1.64
56 0.599 0.656 0.783- 17 1.63 21 1.64
57 0.835 0.720 0.886- 9 1.65 17 1.65
58 0.581 0.109 0.990- 6 1.63 18 1.65
59 0.368 0.189 0.119- 3 1.63 18 1.67
60 0.902 0.996 0.778- 19 1.65 22 1.66
61 0.967 0.236 0.709- 10 1.66 19 1.67
62 0.757 0.410 0.660- 74 0.97 20 1.62
63 0.544 0.511 0.567- 21 1.63 20 1.64
64 0.344 0.326 0.904- 73 0.98 23 1.63
65 0.476 0.750 0.571- 21 1.63 12 1.63
66 0.784 0.797 0.655- 22 1.62 17 1.64
67 0.868 0.990 0.513- 22 1.62 15 1.63
68 0.438 0.096 0.783- 6 1.67 23 1.68
69 0.510 0.321 0.710- 23 1.61 20 1.62
70 0.882 0.608 0.310- 1 1.66 24 1.66
71 0.652 0.720 0.385- 12 1.62 24 1.62
72 0.378 0.937 0.032- 75 0.97 18 1.63
73 0.408 0.332 0.974- 64 0.98
74 0.837 0.364 0.636- 62 0.97
75 0.341 0.935 0.944- 72 0.97
76 0.187 0.794 0.177- 5 1.47
77 0.527 0.018 0.209- 18 1.45
78 0.620 0.173 0.318- 11 1.43
LATTYP: Found a simple cubic cell.
ALAT = 10.2097013900
Lattice vectors:
A1 = ( 10.2097013900, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.2097013900, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.2097013900)
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 : 1064.2389
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
position of ions in fractional coordinates (direct lattice)
0.860043020 0.450570520 0.276987030
0.847149310 0.374976910 0.992235260
0.292140940 0.226498560 0.254166870
0.383242670 0.993210680 0.436812560
0.177741240 0.672549070 0.100881560
0.588403060 0.059495290 0.837775590
0.022655630 0.225515040 0.353662430
0.368164150 0.506894130 0.248552180
0.964427600 0.624499050 0.902658280
0.113198880 0.195672410 0.650571390
0.606809190 0.138128030 0.453088150
0.497000490 0.735171180 0.413411730
0.638705690 0.507554100 0.132602690
0.183500430 0.913236960 0.660428470
0.827002880 0.003772730 0.359179160
0.241132650 0.676020760 0.818121480
0.710723600 0.769448350 0.795306630
0.462475830 0.059958250 0.088901100
0.860688490 0.150891970 0.798871800
0.614614170 0.371803780 0.602419450
0.490632500 0.623039460 0.668308190
0.900167570 0.904965040 0.642605320
0.382331750 0.250837870 0.769268750
0.767036130 0.716852560 0.275101360
0.699053050 0.435835900 0.265546500
0.915646130 0.397387890 0.135595410
0.920913390 0.471891070 0.890370760
0.864470070 0.222853160 0.942722730
0.356936500 0.361046680 0.313328020
0.134861020 0.251052670 0.243014630
0.147933970 0.055968890 0.719250920
0.310076050 0.099147170 0.346158820
0.026206310 0.657721920 0.047526520
0.703575370 0.143527630 0.759648180
0.630896070 0.903746830 0.837300720
0.932347720 0.356472760 0.383227150
0.934432280 0.104363230 0.297550860
0.480059850 0.501775240 0.132003930
0.225315640 0.546955830 0.189522550
0.086382070 0.636431100 0.797210110
0.275422340 0.670217880 0.972874580
0.248129170 0.275877910 0.682179800
0.092915030 0.192407610 0.493270690
0.501381600 0.074334510 0.508979010
0.633109150 0.265915870 0.483197910
0.411378550 0.615066990 0.355052120
0.439686100 0.870729080 0.351592210
0.693336260 0.424166900 0.006551280
0.696213560 0.660654510 0.138938820
0.274403740 0.932961750 0.534115870
0.045346750 0.841630420 0.621136260
0.683228790 0.072353050 0.362653090
0.827546570 0.866409370 0.273997440
0.257677310 0.830048330 0.773642420
0.347084320 0.590679750 0.733651820
0.598810440 0.655924980 0.782539390
0.834998040 0.719542930 0.886097010
0.581041280 0.108734080 0.989879760
0.367705710 0.189294680 0.118737910
0.902006950 0.996169450 0.777541490
0.966758820 0.236483460 0.709105710
0.757211380 0.410369030 0.660318600
0.543734050 0.511266890 0.566765000
0.343554720 0.326224960 0.904196010
0.476142270 0.749533300 0.571413590
0.783840220 0.797032810 0.654571520
0.867848130 0.989576080 0.512814660
0.438418820 0.096328750 0.782689580
0.510074490 0.320843640 0.710116730
0.882365350 0.607772900 0.310478840
0.652406050 0.719833270 0.385374660
0.378447340 0.937077670 0.031798680
0.408034350 0.331800540 0.974463490
0.836656990 0.364197830 0.635582960
0.340633820 0.935143600 0.944494780
0.187321780 0.794352650 0.176984370
0.526890220 0.018383670 0.208527040
0.620373050 0.172788460 0.318061190
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
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
----------------------------------------------------------------------------------------
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)
0.048973029 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.048973029 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.048973029 0.000000000 0.000000000 0.500000000
Length of vectors
0.048973029 0.048973029 0.048973029
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
0.048973 0.000000 0.000000 1.000000
0.000000 0.048973 0.000000 1.000000
0.000000 0.000000 0.048973 1.000000
0.048973 0.048973 0.000000 1.000000
0.000000 0.048973 0.048973 1.000000
0.048973 0.000000 0.048973 1.000000
0.048973 0.048973 0.048973 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 236
number of dos NEDOS = 301 number of ions NIONS = 78
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1344 max aug-charges IRDMAX= 4126
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 24 48 6
NGX,Y,Z is equivalent to a cutoff of 8.14, 8.14, 8.14 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.28, 16.28, 16.28 a.u.
SYSTEM = strcuture opt. (Si4O8H)6 (72 atoms 0*B)
POSCAR = strcuture opt. (Si4O8H)6 (72 atoms 0*B)
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.65 16.65 16.65*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 800 number of steps for IOM
NBLOCK = 1; KBLOCK = 800 inner block; outer block
IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 1 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.238E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 390.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 13.64 92.07
Fermi-wavevector in a.u.,A,eV,Ry = 1.171521 2.213853 18.673464 1.372461
Thomas-Fermi vector in A = 2.307963
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 41
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 : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04897303 0.00000000 0.00000000 0.125
0.00000000 0.04897303 0.00000000 0.125
0.00000000 0.00000000 0.04897303 0.125
0.04897303 0.04897303 0.00000000 0.125
0.00000000 0.04897303 0.04897303 0.125
0.04897303 0.00000000 0.04897303 0.125
0.04897303 0.04897303 0.04897303 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)
0.86004302 0.45057052 0.27698703
0.84714931 0.37497691 0.99223526
0.29214094 0.22649856 0.25416687
0.38324267 0.99321068 0.43681256
0.17774124 0.67254907 0.10088156
0.58840306 0.05949529 0.83777559
0.02265563 0.22551504 0.35366243
0.36816415 0.50689413 0.24855218
0.96442760 0.62449905 0.90265828
0.11319888 0.19567241 0.65057139
0.60680919 0.13812803 0.45308815
0.49700049 0.73517118 0.41341173
0.63870569 0.50755410 0.13260269
0.18350043 0.91323696 0.66042847
0.82700288 0.00377273 0.35917916
0.24113265 0.67602076 0.81812148
0.71072360 0.76944835 0.79530663
0.46247583 0.05995825 0.08890110
0.86068849 0.15089197 0.79887180
0.61461417 0.37180378 0.60241945
0.49063250 0.62303946 0.66830819
0.90016757 0.90496504 0.64260532
0.38233175 0.25083787 0.76926875
0.76703613 0.71685256 0.27510136
0.69905305 0.43583590 0.26554650
0.91564613 0.39738789 0.13559541
0.92091339 0.47189107 0.89037076
0.86447007 0.22285316 0.94272273
0.35693650 0.36104668 0.31332802
0.13486102 0.25105267 0.24301463
0.14793397 0.05596889 0.71925092
0.31007605 0.09914717 0.34615882
0.02620631 0.65772192 0.04752652
0.70357537 0.14352763 0.75964818
0.63089607 0.90374683 0.83730072
0.93234772 0.35647276 0.38322715
0.93443228 0.10436323 0.29755086
0.48005985 0.50177524 0.13200393
0.22531564 0.54695583 0.18952255
0.08638207 0.63643110 0.79721011
0.27542234 0.67021788 0.97287458
0.24812917 0.27587791 0.68217980
0.09291503 0.19240761 0.49327069
0.50138160 0.07433451 0.50897901
0.63310915 0.26591587 0.48319791
0.41137855 0.61506699 0.35505212
0.43968610 0.87072908 0.35159221
0.69333626 0.42416690 0.00655128
0.69621356 0.66065451 0.13893882
0.27440374 0.93296175 0.53411587
0.04534675 0.84163042 0.62113626
0.68322879 0.07235305 0.36265309
0.82754657 0.86640937 0.27399744
0.25767731 0.83004833 0.77364242
0.34708432 0.59067975 0.73365182
0.59881044 0.65592498 0.78253939
0.83499804 0.71954293 0.88609701
0.58104128 0.10873408 0.98987976
0.36770571 0.18929468 0.11873791
0.90200695 0.99616945 0.77754149
0.96675882 0.23648346 0.70910571
0.75721138 0.41036903 0.66031860
0.54373405 0.51126689 0.56676500
0.34355472 0.32622496 0.90419601
0.47614227 0.74953330 0.57141359
0.78384022 0.79703281 0.65457152
0.86784813 0.98957608 0.51281466
0.43841882 0.09632875 0.78268958
0.51007449 0.32084364 0.71011673
0.88236535 0.60777290 0.31047884
0.65240605 0.71983327 0.38537466
0.37844734 0.93707767 0.03179868
0.40803435 0.33180054 0.97446349
0.83665699 0.36419783 0.63558296
0.34063382 0.93514360 0.94449478
0.18732178 0.79435265 0.17698437
0.52689022 0.01838367 0.20852704
0.62037305 0.17278846 0.31806119
position of ions in cartesian coordinates (Angst):
8.78078242 4.60019046 2.82795487
8.64914149 3.82840228 10.13042571
2.98267176 2.31248266 2.59496785
3.91279322 10.14038446 4.45972580
1.81468499 6.86652517 1.02997060
6.00741954 0.60742915 8.55343861
0.23130722 2.30244122 3.61078780
3.75884603 5.17523770 2.53764354
9.84651781 6.37594882 9.21587150
1.15572676 1.99775688 6.64213962
6.19534063 1.41024594 4.62589471
5.07422659 7.50587822 4.22081031
6.52099437 5.18197580 1.35383387
1.87348460 9.32387666 6.74277747
8.44345245 0.03851845 3.66711197
2.46189235 6.90197009 8.35277601
7.25627573 7.85583789 8.11984321
4.72174012 0.61215583 0.90765368
8.78737247 1.54056196 8.15624253
6.27502715 3.79600557 6.15052270
5.00921132 6.36104684 6.82322706
9.19044209 9.23942283 6.56080843
3.90349300 2.56097975 7.85400423
7.83120984 7.31885058 2.80870274
7.13712290 4.44975439 2.71115047
9.34847357 4.05721169 1.38438865
9.40225072 4.81786691 9.09041959
8.82598128 2.27526422 9.62491757
3.64421508 3.68617879 3.19898552
1.37689074 2.56317279 2.48110681
1.51036166 0.57142565 7.34333712
3.16578388 1.01226300 3.53417819
0.26755860 6.71514440 0.48523158
7.18329443 1.46537424 7.75578108
6.44126048 9.22698527 8.54859032
9.51899181 3.63948043 3.91263477
9.54027455 1.06551741 3.03790543
4.90126772 5.12297537 1.34772071
2.30040540 5.58425570 1.93496864
0.88193514 6.49777149 8.13927717
2.81197985 6.84272442 9.93275895
2.53332473 2.81663108 6.96485205
0.94863471 1.96442424 5.03614645
5.11895642 0.75893315 5.19652371
6.46385537 2.71492163 4.93330637
4.20005215 6.27965030 3.62497612
4.48906379 8.88988390 3.58965148
7.07875618 4.33061739 0.06688661
7.10813255 6.74508527 1.41852386
2.80158025 9.52526088 5.45316354
0.46297678 8.59279527 6.34161574
6.97556193 0.73870304 3.70257976
8.44900337 8.84578095 2.79743204
2.63080839 8.47454559 7.89865809
3.54362726 6.03066386 7.49036601
6.11367578 6.69679818 7.98949350
8.52508065 7.34631845 9.04678587
5.93225796 1.11014249 10.10637676
3.75416550 1.93264216 1.21227860
9.20922161 10.17059262 7.93846643
9.87031887 2.41442551 7.23975755
7.73090208 4.18974526 6.74165573
5.55136229 5.21988228 5.78650141
3.50759110 3.33065943 9.23157126
4.86127040 7.65251117 5.83396212
8.00277458 8.13746699 6.68297976
8.86047026 10.10327628 5.23568455
4.47612524 0.98348777 7.99102689
5.20770823 3.27571776 7.25007977
9.00868674 6.20517982 3.16989624
6.66087096 7.34928274 3.93456020
3.86383433 9.56728319 0.32465503
4.16590887 3.38758443 9.94898125
8.54201803 3.71835109 6.48911223
3.47776959 9.54753691 9.64300967
1.91249944 8.11010335 1.80695757
5.37939181 0.18769178 2.12899881
6.33382359 1.76411858 3.24730977
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19381
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19242
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19242
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19242
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 19344
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 19344
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 19344
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19400
maximum and minimum number of plane-waves per node : 19400 19242
maximum number of plane-waves: 19400
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -17 IYMIN= -17 IZMIN= -17
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 219428. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7724. kBytes
fftplans : 9085. kBytes
grid : 21280. kBytes
one-center: 239. kBytes
wavefun : 151100. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 390.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1269
Maximum index for augmentation-charges 974 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3864
total energy-change (2. order) : 0.2477046E+04 (-0.1764338E+05)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -10470.28499574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.79104885
PAW double counting = 18762.15024611 -18426.30094098
entropy T*S EENTRO = -0.00499544
eigenvalues EBANDS = -651.85412563
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2477.04554464 eV
energy without entropy = 2477.05054008 energy(sigma->0) = 2477.04720979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4524
total energy-change (2. order) :-0.2891361E+04 (-0.2834583E+04)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -10470.28499574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.79104885
PAW double counting = 18762.15024611 -18426.30094098
entropy T*S EENTRO = 0.00824051
eigenvalues EBANDS = -3543.22874318
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.31583697 eV
energy without entropy = -414.32407748 energy(sigma->0) = -414.31858380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.2272205E+03 (-0.2261265E+03)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -10470.28499574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.79104885
PAW double counting = 18762.15024611 -18426.30094098
entropy T*S EENTRO = 0.01176369
eigenvalues EBANDS = -3770.45279809
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -641.53636869 eV
energy without entropy = -641.54813238 energy(sigma->0) = -641.54028992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.4661293E+01 (-0.4644951E+01)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -10470.28499574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.79104885
PAW double counting = 18762.15024611 -18426.30094098
entropy T*S EENTRO = 0.01159896
eigenvalues EBANDS = -3775.11392608
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.19766142 eV
energy without entropy = -646.20926037 energy(sigma->0) = -646.20152774
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1159911E+00 (-0.1158195E+00)
number of electron 389.9999971 magnetization
augmentation part 34.9768749 magnetization
Broyden mixing:
rms(total) = 0.70537E+01 rms(broyden)= 0.70498E+01
rms(prec ) = 0.83174E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -10470.28499574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1144.79104885
PAW double counting = 18762.15024611 -18426.30094098
entropy T*S EENTRO = 0.01159902
eigenvalues EBANDS = -3775.22991722
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -646.31365249 eV
energy without entropy = -646.32525152 energy(sigma->0) = -646.31751883
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.7581186E+02 (-0.3251439E+02)
number of electron 389.9999978 magnetization
augmentation part 28.2563328 magnetization
Broyden mixing:
rms(total) = 0.33805E+01 rms(broyden)= 0.33787E+01
rms(prec ) = 0.35213E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1639
1.1639
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11330.47218928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1201.81762672
PAW double counting = 33170.05828335 -32849.67826964
entropy T*S EENTRO = 0.01168385
eigenvalues EBANDS = -2880.78823858
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.50179610 eV
energy without entropy = -570.51347996 energy(sigma->0) = -570.50569072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.4494469E+00 (-0.1075207E+01)
number of electron 389.9999978 magnetization
augmentation part 27.7721780 magnetization
Broyden mixing:
rms(total) = 0.12672E+01 rms(broyden)= 0.12670E+01
rms(prec ) = 0.13748E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2638
1.2112 1.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11445.14542937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1209.34766819
PAW double counting = 48954.96374051 -48634.35420012
entropy T*S EENTRO = 0.01182470
eigenvalues EBANDS = -2773.42526057
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -570.05234920 eV
energy without entropy = -570.06417390 energy(sigma->0) = -570.05629077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2037226E+00 (-0.8230396E-01)
number of electron 389.9999977 magnetization
augmentation part 27.9076241 magnetization
Broyden mixing:
rms(total) = 0.52512E+00 rms(broyden)= 0.52510E+00
rms(prec ) = 0.58124E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5612
1.0848 1.0848 2.5140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11487.70282280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1212.06542784
PAW double counting = 57094.75706569 -56774.21806158
entropy T*S EENTRO = 0.01182866
eigenvalues EBANDS = -2733.31137191
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.84862663 eV
energy without entropy = -569.86045529 energy(sigma->0) = -569.85256951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.2835595E-01 (-0.3104016E-01)
number of electron 389.9999977 magnetization
augmentation part 27.8634298 magnetization
Broyden mixing:
rms(total) = 0.92443E-01 rms(broyden)= 0.92419E-01
rms(prec ) = 0.10769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
2.4644 1.0308 1.0308 1.4106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11544.18187586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1215.83417538
PAW double counting = 63347.09874562 -63026.93436617
entropy T*S EENTRO = 0.01186162
eigenvalues EBANDS = -2680.25483063
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.87698258 eV
energy without entropy = -569.88884420 energy(sigma->0) = -569.88093645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.6729278E-02 (-0.4262669E-02)
number of electron 389.9999977 magnetization
augmentation part 27.8409940 magnetization
Broyden mixing:
rms(total) = 0.54673E-01 rms(broyden)= 0.54651E-01
rms(prec ) = 0.64782E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3933
2.4840 1.6604 1.0107 1.0107 0.8009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11549.80726441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.09175276
PAW double counting = 62909.89879483 -62589.71476929
entropy T*S EENTRO = 0.01185559
eigenvalues EBANDS = -2674.91338880
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88371185 eV
energy without entropy = -569.89556745 energy(sigma->0) = -569.88766372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.1440145E-02 (-0.7240756E-03)
number of electron 389.9999977 magnetization
augmentation part 27.8471903 magnetization
Broyden mixing:
rms(total) = 0.28539E-01 rms(broyden)= 0.28536E-01
rms(prec ) = 0.36816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
2.4871 1.8963 1.0059 1.0059 1.1202 1.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11552.03191290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.16937571
PAW double counting = 62754.84098961 -62434.60644689
entropy T*S EENTRO = 0.01185176
eigenvalues EBANDS = -2672.81831676
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88515200 eV
energy without entropy = -569.89700376 energy(sigma->0) = -569.88910259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.1332406E-03 (-0.2886836E-03)
number of electron 389.9999977 magnetization
augmentation part 27.8478610 magnetization
Broyden mixing:
rms(total) = 0.98689E-02 rms(broyden)= 0.98613E-02
rms(prec ) = 0.17116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
2.7379 2.5270 1.1201 1.1201 0.9171 1.0244 1.0244
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11554.08646194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.23647181
PAW double counting = 62582.38297239 -62262.12346369
entropy T*S EENTRO = 0.01185187
eigenvalues EBANDS = -2670.85596315
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88528524 eV
energy without entropy = -569.89713711 energy(sigma->0) = -569.88923587
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2732228E-03 (-0.1013005E-03)
number of electron 389.9999977 magnetization
augmentation part 27.8490000 magnetization
Broyden mixing:
rms(total) = 0.76624E-02 rms(broyden)= 0.76602E-02
rms(prec ) = 0.10040E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4705
2.7869 2.4743 1.3696 1.0985 1.0985 1.0422 1.0422 0.8517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11555.84347264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.28589394
PAW double counting = 62455.97099763 -62135.68335067
entropy T*S EENTRO = 0.01185600
eigenvalues EBANDS = -2669.17624375
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88501202 eV
energy without entropy = -569.89686802 energy(sigma->0) = -569.88896402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5636903E-06 (-0.7065961E-04)
number of electron 389.9999977 magnetization
augmentation part 27.8497917 magnetization
Broyden mixing:
rms(total) = 0.54167E-02 rms(broyden)= 0.54138E-02
rms(prec ) = 0.68882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
2.7972 2.4843 1.4095 1.0861 1.0861 1.0231 1.0231 0.8320 0.3926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11556.24016035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.29395125
PAW double counting = 62489.08638822 -62168.79735771
entropy T*S EENTRO = 0.01185750
eigenvalues EBANDS = -2668.78899782
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88501145 eV
energy without entropy = -569.89686895 energy(sigma->0) = -569.88896395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.2161349E-04 (-0.7715298E-05)
number of electron 389.9999977 magnetization
augmentation part 27.8486167 magnetization
Broyden mixing:
rms(total) = 0.30522E-02 rms(broyden)= 0.30517E-02
rms(prec ) = 0.42828E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4720
2.9686 2.4606 1.9388 1.0719 1.0719 1.1123 1.1123 1.1112 0.9364 0.9364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11556.46161567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.30110315
PAW double counting = 62498.60843734 -62178.32081394
entropy T*S EENTRO = 0.01185758
eigenvalues EBANDS = -2668.57326576
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88498984 eV
energy without entropy = -569.89684742 energy(sigma->0) = -569.88894237
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.1219197E-04 (-0.8319087E-05)
number of electron 389.9999977 magnetization
augmentation part 27.8483985 magnetization
Broyden mixing:
rms(total) = 0.12697E-02 rms(broyden)= 0.12680E-02
rms(prec ) = 0.18605E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5468
3.6385 2.6549 2.4170 1.2875 1.0992 0.9973 0.9285 1.0399 1.0399 0.9562
0.9562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11556.78412366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.30703187
PAW double counting = 62518.59453246 -62198.30635664
entropy T*S EENTRO = 0.01185819
eigenvalues EBANDS = -2668.25722731
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88497765 eV
energy without entropy = -569.89683583 energy(sigma->0) = -569.88893038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3240
total energy-change (2. order) :-0.2177258E-06 (-0.2648013E-05)
number of electron 389.9999977 magnetization
augmentation part 27.8483985 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 486.74247022
Ewald energy TEWEN = -11665.27627794
-Hartree energ DENC = -11556.84014640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1216.30691792
PAW double counting = 62523.61507807 -62203.32795115
entropy T*S EENTRO = 0.01185822
eigenvalues EBANDS = -2668.20004199
atomic energy EATOM = 23297.08311518
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -569.88497787 eV
energy without entropy = -569.89683609 energy(sigma->0) = -569.88893061
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -88.0500 7 -88.0411 8 -87.7507 9 -87.8742 10 -88.1433
11 -86.5692 12 -87.7897 13 -87.8485 14 -87.8007 15 -88.1532
16 -87.8139 17 -88.1085 18 -86.6811 19 -88.4008 20 -87.7042
21 -87.8479 22 -87.9379 23 -87.6112 24 -88.0997 25 -73.4302
26 -73.6013 27 -73.5060 28 -73.9497 29 -73.4572 30 -73.5516
31 -73.7205 32 -73.6420 33 -73.5201 34 -73.9350 35 -73.8022
36 -73.9749 37 -73.9133 38 -73.7471 39 -73.5129 40 -73.6098
41 -73.4224 42 -73.7292 43 -73.9032 44 -74.7737 45 -74.5178
46 -73.7338 47 -73.7414 48 -73.5956 49 -73.6319 50 -73.8778
51 -73.7068 52 -75.0183 53 -73.9724 54 -73.8291 55 -73.7612
56 -73.7402 57 -73.7435 58 -73.2746 59 -73.1739 60 -73.8239
61 -74.0864 62 -73.3229 63 -73.5205 64 -72.9088 65 -73.5887
66 -73.6623 67 -73.9244 68 -73.5796 69 -73.4665 70 -73.6509
71 -73.6992 72 -73.0655 73 -36.9747 74 -37.4691 75 -37.2122
76 -33.4644 77 -33.1121 78 -33.3760
E-fermi : 4.5060 XC(G=0): -8.4128 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -19.6669 2.00000
3 -19.5038 2.00000
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168 -0.9381 2.00000
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172 -0.8139 2.00000
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175 -0.7131 2.00000
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178 -0.6154 2.00000
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183 -0.4636 2.00000
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190 -0.1151 2.00000
191 -0.0724 2.00000
192 0.0050 2.00000
193 0.1129 2.00000
194 0.3458 2.00000
195 4.3015 2.05463
196 5.4837 -0.00000
197 6.6932 -0.00000
198 6.7534 -0.00000
199 6.9665 -0.00000
200 7.1271 -0.00000
201 7.3629 -0.00000
202 7.5259 -0.00000
203 7.5432 -0.00000
204 7.7494 -0.00000
205 7.8188 -0.00000
206 8.0694 -0.00000
207 8.1437 -0.00000
208 8.1941 -0.00000
209 8.2403 -0.00000
210 8.2857 -0.00000
211 8.4103 -0.00000
212 8.4438 -0.00000
213 8.4721 -0.00000
214 8.5280 -0.00000
215 8.6471 -0.00000
216 8.6875 -0.00000
217 8.7153 -0.00000
218 8.7505 -0.00000
219 8.8042 -0.00000
220 8.9309 -0.00000
221 8.9592 -0.00000
222 8.9822 -0.00000
223 9.0496 -0.00000
224 9.1345 -0.00000
225 9.1664 -0.00000
226 9.2081 -0.00000
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230 9.4468 -0.00000
231 9.4914 -0.00000
232 9.5161 -0.00000
233 9.5717 -0.00000
234 9.6186 -0.00000
235 9.7307 -0.00000
236 9.7589 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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2 -19.6980 2.00000
3 -19.4365 2.00000
4 -19.3138 2.00000
5 -19.2660 2.00000
6 -19.1583 2.00000
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98 -4.3376 2.00000
99 -4.1971 2.00000
100 -3.9753 2.00000
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188 -0.2841 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
18.924 26.406 0.002 0.006 0.005 0.003 0.010 0.010
26.406 36.851 0.002 0.008 0.008 0.004 0.014 0.014
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0.006 0.008 -0.001 4.241 0.000 -0.002 7.907 0.001
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total augmentation occupancy for first ion, spin component: 1
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0.018 -0.004 0.219 -0.137 -1.864 -0.083 0.052 0.631
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3312.14453 -3515.63326 -4837.60761 -142.19563 -654.74894 -783.98981
Hartree 4078.14776 4176.25195 3302.35771 -74.34602 -702.49486 -460.53512
E(xc) -1815.63951 -1816.23969 -1815.74999 -0.48450 -0.40266 0.41873
Local -6445.83452 -6378.89024 -4184.36280 207.29770 1381.21822 1235.15246
n-local -407.31230 -415.99684 -441.36354 0.78806 15.15313 -15.38752
augment 208.55905 211.94079 213.62327 1.07656 -2.60049 0.48483
Kinetic 7206.40062 7270.58542 7290.52824 14.73324 -42.04799 11.37253
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.0809507 18.7606007 14.1677490 6.8694080 -5.9235991 -12.4839072
in kB -1.6273365 28.2434796 21.3290895 10.3416723 -8.9177875 -18.7941199
external PRESSURE = 15.9817442 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
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)
-----------------------------------------------------------------------------------
8.78078 4.60019 2.82795 -0.122230 0.103019 -0.142539
8.64914 3.82840 10.13043 -0.064888 0.053029 0.083799
2.98267 2.31248 2.59497 0.765073 0.067121 -0.148534
3.91279 10.14038 4.45973 -1.265841 -0.288598 -0.473659
1.81468 6.86653 1.02997 -0.001864 -0.051258 0.013354
6.00742 0.60743 8.55344 -0.162909 -0.035416 0.202274
0.23131 2.30244 3.61079 0.269161 0.121364 -0.044538
3.75885 5.17524 2.53764 0.005838 -0.327596 -0.063645
9.84652 6.37595 9.21587 0.051984 0.019913 0.042609
1.15573 1.99776 6.64214 0.094177 0.007458 0.032062
6.19534 1.41025 4.62589 -2.232241 0.968097 -2.617177
5.07423 7.50588 4.22081 0.018388 -0.281721 -0.048397
6.52099 5.18198 1.35383 -0.115337 -0.172370 0.087850
1.87348 9.32388 6.74278 -0.113215 -0.033691 0.123463
8.44345 0.03852 3.66711 1.586219 -1.554142 -0.119614
2.46189 6.90197 8.35278 -0.022054 -0.005018 0.061179
7.25628 7.85584 8.11984 0.075096 -0.016991 0.047105
4.72174 0.61216 0.90765 0.142246 0.387836 0.576572
8.78737 1.54056 8.15624 0.192026 -0.028164 0.083218
6.27503 3.79601 6.15052 0.034543 0.814480 0.836682
5.00921 6.36105 6.82323 -0.106929 -0.008104 0.151998
9.19044 9.23942 6.56081 0.170844 -0.045906 0.076499
3.90349 2.56098 7.85400 -0.258544 0.283121 0.590386
7.83121 7.31885 2.80870 0.092398 -0.037000 -0.111117
7.13712 4.44975 2.71115 0.163609 0.125177 0.076231
9.34847 4.05721 1.38439 0.033737 -0.003076 -0.001609
9.40225 4.81787 9.09042 -0.008877 -0.017705 -0.018942
8.82598 2.27526 9.62492 -0.000687 -0.027309 -0.049190
3.64422 3.68618 3.19899 -0.228630 0.266656 0.038019
1.37689 2.56317 2.48111 -0.145094 -0.054923 0.057231
1.51036 0.57143 7.34334 0.006709 0.008186 -0.016001
3.16578 1.01226 3.53418 -0.105399 -0.412126 0.431773
0.26756 6.71514 0.48523 -0.007150 0.018949 0.002174
7.18329 1.46537 7.75578 -0.009596 -0.008104 -0.140848
6.44126 9.22699 8.54859 0.000196 0.025026 -0.040443
9.51899 3.63948 3.91263 -0.034322 -0.081017 0.067899
9.54027 1.06552 3.03791 -0.330526 -0.019377 0.000165
4.90127 5.12298 1.34772 -0.008594 0.091391 0.020754
2.30041 5.58426 1.93497 -0.048814 0.088491 -0.021125
0.88194 6.49777 8.13928 0.000042 0.025129 -0.013168
2.81198 6.84272 9.93276 -0.018334 0.042699 -0.021944
2.53332 2.81663 6.96485 -0.003525 -0.042537 -0.143271
0.94863 1.96442 5.03615 -0.059643 -0.032816 -0.064539
5.11896 0.75893 5.19652 -11.451849 -7.845885 7.134174
6.46386 2.71492 4.93331 4.046416 16.349541 6.821854
4.20005 6.27965 3.62498 0.043590 0.168401 0.090210
4.48906 8.88988 3.58965 0.108194 0.243728 0.186214
7.07876 4.33062 0.06689 0.073381 0.012164 -0.055199
7.10813 6.74509 1.41852 -0.006060 0.045040 0.011052
2.80158 9.52526 5.45316 0.208050 0.057078 -0.151751
0.46298 8.59280 6.34162 0.043166 -0.029765 -0.009692
6.97556 0.73870 3.70258 13.259153 -13.227568 -7.180885
8.44900 8.84578 2.79743 0.061998 -0.122863 -0.209735
2.63081 8.47455 7.89866 0.006876 0.000044 -0.021806
3.54363 6.03066 7.49037 0.098378 0.013495 -0.062231
6.11368 6.69680 7.98949 -0.016546 -0.024448 -0.058068
8.52508 7.34632 9.04679 -0.037708 0.019345 -0.032413
5.93226 1.11014 10.10638 0.074080 -0.059970 -0.204066
3.75417 1.93264 1.21228 -0.179863 -0.175306 -0.082365
9.20922 10.17059 7.93847 -0.035655 0.059637 0.038078
9.87032 2.41443 7.23976 -0.046171 0.014867 -0.008071
7.73090 4.18975 6.74166 -0.005954 0.177821 0.089689
5.55136 5.21988 5.78650 0.096456 -0.123517 -0.078225
3.50759 3.33066 9.23157 0.012879 -0.123664 -0.198149
4.86127 7.65251 5.83396 0.002874 0.045122 -0.006524
8.00277 8.13747 6.68298 -0.011982 -0.000574 -0.011685
8.86047 10.10328 5.23568 0.322284 0.177720 0.283226
4.47613 0.98349 7.99103 0.120607 -0.139898 -0.116898
5.20771 3.27572 7.25008 0.269163 0.099256 -0.377344
9.00869 6.20518 3.16990 0.028102 -0.000291 0.037713
6.66087 7.34928 3.93456 -0.109017 0.018952 0.063717
3.86383 9.56728 0.32466 -0.061828 -0.104180 -0.031185
4.16591 3.38758 9.94898 -0.171596 -0.092457 -0.027427
8.54202 3.71835 6.48911 0.145696 -0.022731 -0.004630
3.47777 9.54754 9.64301 -0.088550 0.016909 -0.127128
1.91250 8.11010 1.80696 -0.006199 0.007558 0.014645
5.37939 0.18769 2.12900 -0.074730 -0.205777 -0.256666
6.33382 1.76412 3.24731 -4.944680 4.840039 -4.861424
-----------------------------------------------------------------------------------
total drift: 0.039130 0.022919 0.044484
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -569.8849778660 eV
energy without entropy= -569.8968360902 energy(sigma->0) = -569.88893061
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.7712415E+02 (-0.5677378E+03)
number of electron 389.9999911 magnetization
augmentation part 27.3993280 magnetization
free energy = -0.492760824644E+03 energy without entropy= -0.492750984807E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) :-0.3635321E+02 (-0.5268958E+02)
number of electron 389.9999902 magnetization
augmentation part 28.6839907 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
1.2440
free energy = -0.529114037158E+03 energy without entropy= -0.529128690942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.5905250E+01 (-0.6741694E+01)
number of electron 389.9999899 magnetization
augmentation part 27.2728934 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1775
0.8001 1.5549
free energy = -0.523208786923E+03 energy without entropy= -0.523247406520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.4343479E+00 (-0.2370974E+01)
number of electron 389.9999911 magnetization
augmentation part 27.6599938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0353
1.2382 1.2382 0.6294
free energy = -0.522774439038E+03 energy without entropy= -0.522786061114E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.4926600E+00 (-0.2468677E+00)
number of electron 389.9999904 magnetization
augmentation part 27.7260920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.6995 1.6995 0.6890 0.6890
free energy = -0.522281779033E+03 energy without entropy= -0.522331944667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.7834448E-01 (-0.1707253E+00)
number of electron 389.9999905 magnetization
augmentation part 27.7292871 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1217
1.7989 1.7989 0.7071 0.7071 0.5966
free energy = -0.522360123511E+03 energy without entropy= -0.522386465372E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 5296
total energy-change (2. order) : 0.7856249E-01 (-0.1177325E+00)
number of electron 389.9999904 magnetization
augmentation part 27.6981303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.3944 1.3159 0.8863 0.8863 0.6287 0.5183
free energy = -0.522281561021E+03 energy without entropy= -0.522328652739E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) : 0.2055846E-01 (-0.3312666E-01)
number of electron 389.9999906 magnetization
augmentation part 27.6712950 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.4815 1.1883 1.1883 0.7435 0.7435 0.7329 0.4555
free energy = -0.522261002563E+03 energy without entropy= -0.522285260256E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.8718708E-03 (-0.6380366E-02)
number of electron 389.9999905 magnetization
augmentation part 27.6591882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0202
2.0242 2.0083 0.8418 0.8418 0.7037 0.7037 0.5190 0.5190
free energy = -0.522261874434E+03 energy without entropy= -0.522293929579E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.1491394E-02 (-0.9318013E-03)
number of electron 389.9999905 magnetization
augmentation part 27.6700827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.5039 1.6540 1.0775 1.0775 0.8158 0.8158 0.6638 0.6638 0.4626
free energy = -0.522260383040E+03 energy without entropy= -0.522292828147E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 11) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.2708999E-03 (-0.5572657E-03)
number of electron 389.9999905 magnetization
augmentation part 27.6606917 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1092
2.3948 1.9568 1.2886 1.2886 0.8396 0.8396 0.7985 0.6128 0.6128 0.4603
free energy = -0.522260112140E+03 energy without entropy= -0.522296264691E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 12) ---------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) : 0.8423909E-04 (-0.2200797E-03)
number of electron 389.9999905 magnetization
augmentation part 27.6640404 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0839
2.3754 1.9285 1.3650 1.3650 0.8648 0.8648 0.7328 0.7328 0.6181 0.6181
0.4580
free energy = -0.522260027901E+03 energy without entropy= -0.522295708522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 13) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2531948E-03 (-0.9601888E-04)
number of electron 389.9999905 magnetization
augmentation part 27.6630519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1260
2.3325 2.3325 1.4855 1.4855 0.9084 0.9084 0.8008 0.8008 0.7808 0.6102
0.6102 0.4559
free energy = -0.522259774707E+03 energy without entropy= -0.522299218070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 14) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.5819119E-04 (-0.1781582E-04)
number of electron 389.9999905 magnetization
augmentation part 27.6639534 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1815
2.5019 2.5019 2.0756 1.1544 1.1544 1.0202 0.8580 0.8580 0.7755 0.7755
0.6139 0.6139 0.4565
free energy = -0.522259716515E+03 energy without entropy= -0.522298672330E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 15) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.2092803E-04 (-0.6912685E-05)
number of electron 389.9999905 magnetization
augmentation part 27.6635539 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.7942 2.5313 2.0663 1.2651 1.2651 0.8723 0.8723 0.8219 0.8219 0.8294
0.8294 0.6157 0.6157 0.4562
free energy = -0.522259695587E+03 energy without entropy= -0.522299247605E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 16) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.7355411E-06 (-0.5619567E-05)
number of electron 389.9999905 magnetization
augmentation part 27.6635539 magnetization
free energy = -0.522259694852E+03 energy without entropy= -0.522299245158E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8637 2 -87.8873 3 -88.3408 4 -87.2067 5 -87.2901
6 -87.9792 7 -87.6789 8 -88.1266 9 -87.8569 10 -88.0867
11 -89.9016 12 -87.5603 13 -88.0665 14 -87.7730 15 -88.1572
16 -87.7992 17 -87.9497 18 -87.3467 19 -88.2813 20 -86.5970
21 -87.2974 22 -87.7726 23 -87.6911 24 -87.8488 25 -73.6906
26 -73.6464 27 -73.4539 28 -73.9178 29 -74.3107 30 -73.5836
31 -73.7248 32 -74.3762 33 -73.5550 34 -73.7577 35 -73.6755
36 -73.7087 37 -72.9601 38 -74.1443 39 -73.7056 40 -73.6070
41 -73.4978 42 -73.7391 43 -73.7700 44 -74.5835 45 -74.5443
46 -73.7395 47 -73.5732 48 -73.7640 49 -73.6094 50 -73.7332
51 -73.7179 52 -75.8773 53 -73.5709 54 -73.8167 55 -73.6283
56 -73.4812 57 -73.6697 58 -73.5766 59 -74.1945 60 -73.7256
61 -73.9665 62 -72.6145 63 -72.4387 64 -73.4092 65 -73.1207
66 -73.4764 67 -73.5795 68 -73.4299 69 -73.1971 70 -73.5724
71 -73.4697 72 -73.2002 73 -37.5091 74 -36.8077 75 -37.2719
76 -33.5179 77 -34.1674 78 -35.0490
E-fermi : 1.1894 XC(G=0): -8.4081 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.9486 2.00000
2 -19.5408 2.00000
3 -19.3899 2.00000
4 -19.3358 2.00000
5 -19.2223 2.00000
6 -19.2054 2.00000
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70 -6.0183 2.00000
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170 -0.8299 2.00000
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190 -0.0370 2.00000
191 -0.0178 2.00000
192 0.2781 2.00000
193 0.4925 2.00001
194 0.6994 2.00289
195 0.9945 2.04448
196 1.5042 -0.04850
197 3.8106 -0.00000
198 4.4553 -0.00000
199 5.5328 -0.00000
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201 6.8628 0.00000
202 7.0285 0.00000
203 7.1635 0.00000
204 7.4331 0.00000
205 7.5059 0.00000
206 7.5831 0.00000
207 7.7964 0.00000
208 7.8654 0.00000
209 8.0858 0.00000
210 8.1574 0.00000
211 8.2426 0.00000
212 8.2582 0.00000
213 8.4323 0.00000
214 8.4679 0.00000
215 8.5175 0.00000
216 8.5345 0.00000
217 8.6320 0.00000
218 8.6758 0.00000
219 8.7447 0.00000
220 8.8089 0.00000
221 8.8547 0.00000
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223 8.9711 0.00000
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230 9.3824 0.00000
231 9.4244 0.00000
232 9.4832 0.00000
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234 9.5835 0.00000
235 9.6153 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.9429 2.00000
2 -19.5454 2.00000
3 -19.3821 2.00000
4 -19.2965 2.00000
5 -19.2606 2.00000
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232 9.4957 0.00000
233 9.5670 0.00000
234 9.6266 0.00000
235 9.6666 0.00000
236 9.7533 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
18.921 26.402 0.002 0.002 0.002 0.004 0.005 0.004
26.402 36.845 0.003 0.003 0.003 0.005 0.007 0.005
0.002 0.003 4.239 -0.001 -0.000 7.904 -0.001 -0.001
0.002 0.003 -0.001 4.240 0.000 -0.001 7.906 0.001
0.002 0.003 -0.000 0.000 4.241 -0.001 0.001 7.906
0.004 0.005 7.904 -0.001 -0.001 14.747 -0.002 -0.001
0.005 0.007 -0.001 7.906 0.001 -0.002 14.751 0.001
0.004 0.005 -0.001 0.001 7.906 -0.001 0.001 14.752
total augmentation occupancy for first ion, spin component: 1
12.613 -6.642 -0.254 -0.329 -0.252 0.100 0.136 0.108
-6.642 3.655 0.158 0.178 0.129 -0.058 -0.075 -0.061
-0.254 0.158 5.961 0.235 -0.519 -1.944 -0.090 0.193
-0.329 0.178 0.235 5.663 0.321 -0.091 -1.849 -0.114
-0.252 0.129 -0.519 0.321 5.867 0.193 -0.114 -1.925
0.100 -0.058 -1.944 -0.091 0.193 0.659 0.035 -0.073
0.136 -0.075 -0.090 -1.849 -0.114 0.035 0.624 0.043
0.108 -0.061 0.193 -0.114 -1.925 -0.073 0.043 0.655
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3331.34363 -3691.16611 -4524.35037 -250.35184 -639.15495 -616.05270
Hartree 4022.05072 4228.35109 3413.24762 -122.53037 -670.21497 -430.24472
E(xc) -1822.14686 -1819.41444 -1821.77164 0.60450 -0.73754 -0.52332
Local -6331.54516 -6299.49598 -4584.02373 350.77504 1339.07626 1057.96883
n-local -343.21875 -415.02552 -376.52692 -16.19423 21.16136 1.34530
augment 199.22234 206.04075 203.67093 1.32286 -2.54590 0.18145
Kinetic 7247.68394 7312.13628 7308.99513 9.54647 -27.27073 9.97983
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 127.4450768 8.1685528 105.9834838 -26.8275688 20.3135299 22.6546666
in kB 191.8644554 12.2974930 159.5547189 -40.3880402 30.5813646 34.1058704
external PRESSURE = 121.2388891 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.165E+03 0.974E+01 -.165E+03 -.240E-13 -.230E-12 0.338E-12 0.165E+03 -.974E+01 0.165E+03 -.968E-02 0.202E-01 0.229E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77489 4.60516 2.82108 0.747607 -0.190980 0.645918
8.64601 3.83096 10.13447 0.326592 -0.131044 -0.296807
3.01958 2.31572 2.58780 -2.237318 -0.223493 0.680028
3.85173 10.12646 4.43688 -6.815784 -6.700811 -9.725746
1.81460 6.86405 1.03061 -0.128549 0.232001 -0.115635
5.99956 0.60572 8.56320 0.221668 -0.208092 -0.913625
0.24429 2.30830 3.60864 -1.190706 -0.970541 -0.090211
3.75913 5.15943 2.53457 -0.061428 1.686673 0.145229
9.84903 6.37691 9.21793 -0.208291 -0.025332 -0.130688
1.16027 1.99812 6.64369 -0.320814 0.016880 -0.268583
6.08765 1.45695 4.49964 0.894073 1.105879 -1.039039
5.07511 7.49229 4.21848 0.192389 0.562685 0.716052
6.51543 5.17366 1.35807 0.512774 0.523115 -0.156292
1.86802 9.32225 6.74873 0.385490 0.029876 -0.539049
8.51998 -0.03646 3.66134 136.888940 -20.160236 44.938100
2.46083 6.90173 8.35573 0.165277 -0.067135 -0.340708
7.25990 7.85502 8.12212 -0.266037 -0.101783 -0.221291
4.72860 0.63087 0.93547 -0.224695 -1.055853 -1.905785
8.79664 1.53920 8.16026 -0.240841 0.032419 -0.238225
6.27669 3.83530 6.19089 -31.968657 30.841810 79.672086
5.00405 6.36066 6.83056 0.534835 -0.302082 -1.089690
9.19868 9.23721 6.56450 -0.330182 0.097465 0.007882
3.89102 2.57464 7.88249 1.170377 -0.507182 -1.709449
7.83567 7.31707 2.80334 0.061457 0.389606 0.259219
7.14502 4.45579 2.71483 -0.545196 -0.198165 -0.280890
9.35010 4.05706 1.38431 -0.041271 0.015643 -0.055312
9.40182 4.81701 9.08951 0.009470 0.024194 0.123274
8.82595 2.27395 9.62254 -0.041470 0.178799 0.202663
3.63319 3.69904 3.20082 0.198134 -0.848455 0.305879
1.36989 2.56052 2.48387 1.883101 -0.007635 -0.429543
1.51069 0.57182 7.34257 0.037348 -0.034646 0.048941
3.16070 0.99238 3.55501 -0.415898 2.353402 -2.088325
0.26721 6.71606 0.48534 0.092204 0.011075 0.086874
7.18283 1.46498 7.74899 -0.036916 -0.119748 0.052419
6.44127 9.22819 8.54664 -0.001414 0.064251 0.076905
9.51734 3.63557 3.91591 -0.121976 0.253451 -0.309785
9.52433 1.06458 3.03791 2.794170 1.708747 0.306427
4.90085 5.12738 1.34872 -0.207108 -0.236212 0.019898
2.29805 5.58852 1.93395 0.315504 -0.339408 0.205210
0.88194 6.49898 8.13864 0.008888 0.022215 0.033551
2.81110 6.84478 9.93170 0.005823 -0.004153 0.188297
2.53315 2.81458 6.95794 0.278580 0.095432 0.159907
0.94576 1.96284 5.03303 0.284199 -0.020179 0.407305
4.56649 0.38043 5.54070 12.914255 8.278844 9.062042
6.65907 3.50367 5.26241 31.192004 -37.999876 -86.046837
4.20216 6.28777 3.62933 -0.597740 -0.917867 -0.793397
4.49428 8.90164 3.59863 0.289687 -0.246263 -0.677473
7.08230 4.33120 0.06422 -0.317542 0.039072 0.186060
7.10784 6.74726 1.41906 -0.241412 -0.441694 -0.134830
2.81162 9.52801 5.44584 -4.237302 -2.314226 1.328028
0.46506 8.59136 6.34115 0.130921 -0.156738 0.014401
7.61522 0.10057 3.35615 -145.496903 27.591230 -41.251493
8.45199 8.83985 2.78731 4.302663 -8.056614 -3.092859
2.63114 8.47455 7.89761 0.005329 -0.020100 0.083288
3.54837 6.03131 7.48736 -0.623208 0.075622 0.441712
6.11288 6.69562 7.98669 0.224589 0.215262 0.310801
8.52326 7.34725 9.04522 0.231105 -0.095697 0.132726
5.93583 1.10725 10.09653 -0.341006 0.166884 1.186103
3.74549 1.92418 1.20831 0.233217 0.214702 -0.043325
9.20750 10.17347 7.94030 0.104820 -0.128100 0.087776
9.86809 2.41514 7.23937 0.233416 -0.029460 -0.035835
7.73061 4.19832 6.74598 3.555494 2.124221 4.373745
5.55602 5.21392 5.78273 -2.133432 3.667737 1.756281
3.50821 3.32469 9.22201 -0.243082 0.512663 1.249310
4.86141 7.65469 5.83365 -0.091989 -0.009553 -0.055618
8.00220 8.13744 6.68242 0.145064 0.096439 0.048669
8.87602 10.11185 5.24935 0.420506 -0.024590 0.796902
4.48194 0.97674 7.98539 -0.190585 0.532701 0.555662
5.22069 3.28051 7.23188 -1.712159 -1.223702 1.294425
9.01004 6.20517 3.17172 0.017309 -0.242717 -0.027250
6.65561 7.35020 3.93763 0.389941 -0.003738 -0.359927
3.86085 9.56226 0.32315 0.422991 0.682427 0.485679
4.15763 3.38312 9.94766 -0.212132 0.012035 -0.119868
8.54905 3.71725 6.48889 -0.574682 0.309756 0.100549
3.47350 9.54835 9.63688 0.056049 0.088159 0.022580
1.91220 8.11047 1.80766 -0.000309 -0.042139 -0.001782
5.37579 0.17776 2.11662 0.343350 -0.198533 0.593896
6.09528 1.99761 3.01278 -0.803573 -0.248600 1.192470
-----------------------------------------------------------------------------------
total drift: 0.000385 0.021227 0.033994
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -522.2596948519 eV
energy without entropy= -522.2992451584 energy(sigma->0) = -522.27287829
d Force =-0.4390810E+02[-0.140E+03, 0.518E+02] d Energy =-0.4762528E+02 0.372E+01
d Force =-0.4122311E+02[-0.504E+03, 0.422E+03] d Ewald =-0.1185252E+03 0.773E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 47.625283 1 .order 43.908103 -51.763791 139.579998
(g-gl).g = 0.518E+02 g.g = 0.518E+02 gl.gl = 0.000E+00
g(Force) = 0.518E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.24875 (harmonic = 0.27053) maximal distance =0.19619716
next E = -576.265782 (d E = -6.38080)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) :-0.1037192E+02 (-0.4193361E+03)
number of electron 389.9999984 magnetization
augmentation part 27.0412596 magnetization
free energy = -0.532631615742E+03 energy without entropy= -0.532636270028E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4372
total energy-change (2. order) :-0.4695787E+02 (-0.5509275E+02)
number of electron 389.9999976 magnetization
augmentation part 28.7875832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7793
0.7793
free energy = -0.579589488213E+03 energy without entropy= -0.579617269631E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.2610909E+01 (-0.4470635E+01)
number of electron 389.9999979 magnetization
augmentation part 28.1999202 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5004
0.7927 0.2080
free energy = -0.576978579179E+03 energy without entropy= -0.576990187085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.4809816E+00 (-0.3554649E+00)
number of electron 389.9999981 magnetization
augmentation part 28.0465506 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8700
0.7886 0.9106 0.9106
free energy = -0.576497597606E+03 energy without entropy= -0.576509203223E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.5461465E+00 (-0.1247553E+00)
number of electron 389.9999980 magnetization
augmentation part 28.1368533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2753
2.1479 1.4682 0.7426 0.7426
free energy = -0.577043744116E+03 energy without entropy= -0.577055349637E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.6395889E+00 (-0.9683510E-01)
number of electron 389.9999980 magnetization
augmentation part 28.0562000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1640
2.3963 1.1058 0.8244 0.7467 0.7467
free energy = -0.576404155193E+03 energy without entropy= -0.576415758129E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.7692472E+00 (-0.1961615E+00)
number of electron 389.9999981 magnetization
augmentation part 27.9318398 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9997
2.3933 1.0751 0.8320 0.6716 0.6716 0.3549
free energy = -0.575634907990E+03 energy without entropy= -0.575646510856E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) :-0.7222246E-02 (-0.2107982E-01)
number of electron 389.9999982 magnetization
augmentation part 27.9392527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0062
2.4322 0.9904 0.8571 0.7234 0.7234 0.6583 0.6583
free energy = -0.575642130236E+03 energy without entropy= -0.575653733143E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 9) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.6558173E-01 (-0.6615350E-02)
number of electron 389.9999982 magnetization
augmentation part 27.9023579 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1544
2.0292 1.4815 1.4815 1.2207 0.8759 0.8759 0.6353 0.6353
free energy = -0.575576548510E+03 energy without entropy= -0.575588151495E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 10) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.5961625E-01 (-0.2297039E-01)
number of electron 389.9999982 magnetization
augmentation part 27.8589269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.5236 1.6330 1.6330 0.9762 0.9762 0.8023 0.8023 0.6621 0.6621
free energy = -0.575516932260E+03 energy without entropy= -0.575528535363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 11) ---------------------------------------
eigenvalue-minimisations : 4344
total energy-change (2. order) : 0.1976856E-02 (-0.3091499E-02)
number of electron 389.9999982 magnetization
augmentation part 27.8721434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
2.4497 1.6350 1.6350 0.7166 0.7166 1.0130 1.0130 0.7232 0.6597 0.6597
free energy = -0.575514955404E+03 energy without entropy= -0.575526558580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 12) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) : 0.7970105E-03 (-0.2701907E-03)
number of electron 389.9999983 magnetization
augmentation part 27.8707533 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.4504 1.7150 1.7150 1.2325 0.9501 0.9501 0.8521 0.8026 0.8026 0.6490
0.6490
free energy = -0.575514158394E+03 energy without entropy= -0.575525761590E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 13) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.6807903E-03 (-0.9125044E-04)
number of electron 389.9999983 magnetization
augmentation part 27.8729069 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2586
2.7156 2.7156 1.5620 1.5620 1.0046 1.0046 0.6903 0.6903 0.8780 0.8780
0.7011 0.7011
free energy = -0.575513477604E+03 energy without entropy= -0.575525080823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 14) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.5091473E-03 (-0.3439068E-03)
number of electron 389.9999983 magnetization
augmentation part 27.8723775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3088
3.5064 2.6323 1.6715 1.6715 1.0504 1.0504 0.8110 0.8110 0.6946 0.6946
0.8697 0.8697 0.6816
free energy = -0.575512968456E+03 energy without entropy= -0.575524571728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 15) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) :-0.5219220E-04 (-0.7169067E-04)
number of electron 389.9999983 magnetization
augmentation part 27.8735088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2858
3.2418 2.6224 1.7702 1.7702 1.0544 1.0544 0.9288 0.9288 0.6922 0.6922
0.7964 0.7964 0.8263 0.8263
free energy = -0.575513020648E+03 energy without entropy= -0.575524623932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 16) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.8504139E-07 (-0.5048968E-05)
number of electron 389.9999983 magnetization
augmentation part 27.8735088 magnetization
free energy = -0.575513020563E+03 energy without entropy= -0.575524623850E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8688 2 -87.8652 3 -87.7448 4 -87.8022 5 -87.2163
6 -88.0837 7 -87.9232 8 -87.8342 9 -87.8639 10 -88.1297
11 -87.8198 12 -87.7100 13 -87.8931 14 -87.7564 15 -87.4937
16 -87.8039 17 -88.0942 18 -86.8323 19 -88.4198 20 -87.0747
21 -87.7288 22 -87.9384 23 -87.6291 24 -88.0071 25 -73.4742
26 -73.6030 27 -73.4755 28 -73.9606 29 -73.6541 30 -73.5313
31 -73.7126 32 -73.7543 33 -73.5195 34 -74.0009 35 -73.8177
36 -73.8913 37 -73.5983 38 -73.8384 39 -73.5497 40 -73.6040
41 -73.4334 42 -73.7341 43 -73.8627 44 -74.8919 45 -74.4693
46 -73.7183 47 -73.6317 48 -73.6311 49 -73.6127 50 -73.6876
51 -73.7078 52 -74.3159 53 -73.7220 54 -73.8111 55 -73.7298
56 -73.6845 57 -73.7332 58 -73.3649 59 -73.4125 60 -73.8501
61 -74.0704 62 -72.9322 63 -73.2777 64 -73.0281 65 -73.4756
66 -73.6580 67 -73.9118 68 -73.5750 69 -73.3584 70 -73.6057
71 -73.6275 72 -73.0940 73 -37.1047 74 -37.1736 75 -37.2254
76 -33.4614 77 -33.3115 78 -32.3484
E-fermi : 2.6161 XC(G=0): -8.4106 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.1187 2.00000
2 -19.5960 2.00000
3 -19.4464 2.00000
4 -19.4202 2.00000
5 -19.2726 2.00000
6 -19.0716 2.00000
7 -18.9908 2.00000
8 -18.9075 2.00000
9 -18.8123 2.00000
10 -18.7303 2.00000
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12 -18.6070 2.00000
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14 -18.4151 2.00000
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21 -17.8579 2.00000
22 -17.8362 2.00000
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27 -17.5459 2.00000
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31 -17.4527 2.00000
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35 -17.3768 2.00000
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37 -17.3196 2.00000
38 -17.3016 2.00000
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44 -17.1707 2.00000
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54 -8.1375 2.00000
55 -7.9650 2.00000
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57 -7.6261 2.00000
58 -7.5934 2.00000
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60 -7.2096 2.00000
61 -7.1916 2.00000
62 -7.0036 2.00000
63 -6.9502 2.00000
64 -6.7917 2.00000
65 -6.7118 2.00000
66 -6.6286 2.00000
67 -6.5008 2.00000
68 -6.2682 2.00000
69 -6.1376 2.00000
70 -6.0375 2.00000
71 -5.9424 2.00000
72 -5.8138 2.00000
73 -5.7710 2.00000
74 -5.6073 2.00000
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76 -5.4787 2.00000
77 -5.4346 2.00000
78 -5.3476 2.00000
79 -5.3073 2.00000
80 -5.2703 2.00000
81 -5.2309 2.00000
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83 -5.1613 2.00000
84 -5.0855 2.00000
85 -5.0320 2.00000
86 -4.9987 2.00000
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88 -4.8916 2.00000
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93 -4.6608 2.00000
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95 -4.5791 2.00000
96 -4.4889 2.00000
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100 -3.9687 2.00000
101 -3.7561 2.00000
102 -3.6745 2.00000
103 -3.6297 2.00000
104 -3.5584 2.00000
105 -3.5059 2.00000
106 -3.4681 2.00000
107 -3.3046 2.00000
108 -3.2671 2.00000
109 -3.1993 2.00000
110 -3.1007 2.00000
111 -3.0517 2.00000
112 -2.9873 2.00000
113 -2.9438 2.00000
114 -2.8918 2.00000
115 -2.8711 2.00000
116 -2.8164 2.00000
117 -2.7772 2.00000
118 -2.6838 2.00000
119 -2.6658 2.00000
120 -2.6438 2.00000
121 -2.5625 2.00000
122 -2.5365 2.00000
123 -2.4899 2.00000
124 -2.4574 2.00000
125 -2.4224 2.00000
126 -2.3860 2.00000
127 -2.3712 2.00000
128 -2.3275 2.00000
129 -2.2609 2.00000
130 -2.2098 2.00000
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132 -2.1382 2.00000
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134 -2.0709 2.00000
135 -2.0062 2.00000
136 -1.9952 2.00000
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139 -1.8506 2.00000
140 -1.8094 2.00000
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146 -1.6091 2.00000
147 -1.5722 2.00000
148 -1.5216 2.00000
149 -1.5128 2.00000
150 -1.4610 2.00000
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152 -1.4135 2.00000
153 -1.3982 2.00000
154 -1.3883 2.00000
155 -1.3512 2.00000
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157 -1.2464 2.00000
158 -1.1929 2.00000
159 -1.1502 2.00000
160 -1.1000 2.00000
161 -1.0744 2.00000
162 -1.0547 2.00000
163 -1.0474 2.00000
164 -1.0314 2.00000
165 -0.9847 2.00000
166 -0.9784 2.00000
167 -0.9386 2.00000
168 -0.9021 2.00000
169 -0.8824 2.00000
170 -0.8636 2.00000
171 -0.8286 2.00000
172 -0.8169 2.00000
173 -0.7572 2.00000
174 -0.7151 2.00000
175 -0.6828 2.00000
176 -0.6694 2.00000
177 -0.5934 2.00000
178 -0.5765 2.00000
179 -0.5434 2.00000
180 -0.5259 2.00000
181 -0.5089 2.00000
182 -0.4644 2.00000
183 -0.4267 2.00000
184 -0.4067 2.00000
185 -0.3654 2.00000
186 -0.3029 2.00000
187 -0.2895 2.00000
188 -0.2546 2.00000
189 -0.1139 2.00000
190 -0.0961 2.00000
191 -0.0481 2.00000
192 0.0180 2.00000
193 0.0741 2.00000
194 0.2581 2.00000
195 2.4446 2.00665
196 5.0278 -0.00000
197 5.8182 -0.00000
198 6.7653 -0.00000
199 6.9838 -0.00000
200 7.0818 -0.00000
201 7.3798 -0.00000
202 7.5293 -0.00000
203 7.5487 -0.00000
204 7.6868 -0.00000
205 7.8382 -0.00000
206 7.9340 -0.00000
207 8.1110 0.00000
208 8.2434 0.00000
209 8.2971 0.00000
210 8.3475 0.00000
211 8.4083 0.00000
212 8.4755 0.00000
213 8.5272 0.00000
214 8.5409 0.00000
215 8.6016 0.00000
216 8.6705 0.00000
217 8.7328 0.00000
218 8.7695 0.00000
219 8.8364 0.00000
220 8.9319 0.00000
221 8.9869 0.00000
222 9.0252 0.00000
223 9.1145 0.00000
224 9.1471 0.00000
225 9.1839 0.00000
226 9.2340 0.00000
227 9.2688 0.00000
228 9.3737 0.00000
229 9.3874 0.00000
230 9.4884 0.00000
231 9.5241 0.00000
232 9.5348 0.00000
233 9.6102 0.00000
234 9.6441 0.00000
235 9.6819 0.00000
236 9.7790 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.1090 2.00000
2 -19.6524 2.00000
3 -19.4195 2.00000
4 -19.3598 2.00000
5 -19.2728 2.00000
6 -19.1207 2.00000
7 -18.9800 2.00000
8 -18.9566 2.00000
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17 -18.1210 2.00000
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27 -17.5801 2.00000
28 -17.5443 2.00000
29 -17.4924 2.00000
30 -17.4782 2.00000
31 -17.4489 2.00000
32 -17.4315 2.00000
33 -17.3907 2.00000
34 -17.3764 2.00000
35 -17.3698 2.00000
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38 -17.2955 2.00000
39 -17.2872 2.00000
40 -17.2675 2.00000
41 -17.2270 2.00000
42 -17.2167 2.00000
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44 -17.1710 2.00000
45 -17.1431 2.00000
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48 -16.9233 2.00000
49 -9.1153 2.00000
50 -8.6939 2.00000
51 -8.5585 2.00000
52 -8.4234 2.00000
53 -8.2875 2.00000
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55 -7.9376 2.00000
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63 -6.9166 2.00000
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80 -5.2485 2.00000
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84 -5.1024 2.00000
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86 -4.9488 2.00000
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91 -4.7621 2.00000
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94 -4.6228 2.00000
95 -4.5581 2.00000
96 -4.4905 2.00000
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98 -4.1886 2.00000
99 -4.0161 2.00000
100 -3.9505 2.00000
101 -3.7298 2.00000
102 -3.6718 2.00000
103 -3.6437 2.00000
104 -3.5696 2.00000
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106 -3.4275 2.00000
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184 -0.4036 2.00000
185 -0.3196 2.00000
186 -0.3121 2.00000
187 -0.2735 2.00000
188 -0.2450 2.00000
189 -0.1789 2.00000
190 -0.1028 2.00000
191 -0.0580 2.00000
192 0.0124 2.00000
193 0.0936 2.00000
194 0.2595 2.00000
195 2.4501 1.99468
196 5.2218 -0.00000
197 6.4637 -0.00000
198 6.5759 -0.00000
199 6.6493 -0.00000
200 6.8645 -0.00000
201 6.8940 -0.00000
202 7.2214 -0.00000
203 7.5392 -0.00000
204 7.6169 -0.00000
205 7.7835 -0.00000
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208 8.2122 0.00000
209 8.3142 0.00000
210 8.3782 0.00000
211 8.4344 0.00000
212 8.4994 0.00000
213 8.5619 0.00000
214 8.6270 0.00000
215 8.6853 0.00000
216 8.7453 0.00000
217 8.7863 0.00000
218 8.9102 0.00000
219 8.9468 0.00000
220 8.9783 0.00000
221 9.0322 0.00000
222 9.0723 0.00000
223 9.1750 0.00000
224 9.1866 0.00000
225 9.2713 0.00000
226 9.3420 0.00000
227 9.3623 0.00000
228 9.3846 0.00000
229 9.4126 0.00000
230 9.4772 0.00000
231 9.4963 0.00000
232 9.5352 0.00000
233 9.5597 0.00000
234 9.6489 0.00000
235 9.7054 0.00000
236 9.7760 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
18.921 26.402 0.002 0.005 0.005 0.003 0.009 0.009
26.402 36.845 0.002 0.007 0.006 0.004 0.012 0.012
0.002 0.002 4.239 -0.001 -0.001 7.904 -0.001 -0.001
0.005 0.007 -0.001 4.240 0.000 -0.001 7.906 0.001
0.005 0.006 -0.001 0.000 4.240 -0.001 0.001 7.905
0.003 0.004 7.904 -0.001 -0.001 14.747 -0.003 -0.002
0.009 0.012 -0.001 7.906 0.001 -0.003 14.752 0.001
0.009 0.012 -0.001 0.001 7.905 -0.002 0.001 14.750
total augmentation occupancy for first ion, spin component: 1
12.584 -6.623 -0.316 -0.224 -0.072 0.126 0.097 0.040
-6.623 3.642 0.195 0.111 0.013 -0.074 -0.051 -0.018
-0.316 0.195 5.987 0.164 -0.571 -1.956 -0.063 0.212
-0.224 0.111 0.164 5.717 0.365 -0.064 -1.870 -0.131
-0.072 0.013 -0.571 0.365 5.754 0.212 -0.131 -1.878
0.126 -0.074 -1.956 -0.064 0.212 0.663 0.024 -0.081
0.097 -0.051 -0.063 -1.870 -0.131 0.024 0.632 0.049
0.040 -0.018 0.212 -0.131 -1.878 -0.081 0.049 0.637
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3336.72225 -3582.47178 -4809.32610 -185.41074 -650.62490 -730.06828
Hartree 4048.71421 4160.47399 3300.83092 -92.73844 -698.69614 -449.91058
E(xc) -1814.85625 -1815.08433 -1815.01376 -0.16975 -0.32501 0.02196
Local -6388.77675 -6304.17793 -4210.47227 266.30323 1374.62261 1176.25632
n-local -409.33241 -425.89917 -440.38319 -3.75286 14.23694 -9.29028
augment 209.30357 213.01338 213.91596 1.06623 -2.59613 0.44931
Kinetic 7200.26472 7265.74272 7280.97307 12.77664 -41.60167 13.27254
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6626969 -1.6606515 7.2671055 -1.9256752 -4.9842831 0.7309862
in kB -7.0195399 -2.5000573 10.9403931 -2.8990420 -7.5036776 1.1004761
external PRESSURE = 0.4735986 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.614E+02 0.237E+02 -.263E+02 0.274E-12 -.313E-12 0.220E-12 0.613E+02 -.237E+02 0.263E+02 0.634E-01 -.178E-01 0.127E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77932 4.60143 2.82624 0.089920 0.035934 0.064723
8.64836 3.82904 10.13143 0.035264 0.048917 -0.017705
2.99185 2.31329 2.59319 -0.047569 -0.079648 0.091871
3.89760 10.13692 4.45404 -3.093889 -2.181233 -1.542626
1.81466 6.86591 1.03013 -0.034373 0.026093 -0.009672
6.00546 0.60700 8.55587 -0.151273 -0.083841 0.060599
0.23454 2.30390 3.61025 -0.137048 -0.229439 -0.123981
3.75892 5.17131 2.53688 -0.007675 0.171323 0.014378
9.84714 6.37619 9.21638 -0.001916 -0.021190 0.005329
1.15686 1.99785 6.64252 0.012926 -0.002346 -0.059114
6.16855 1.42186 4.59449 -0.682217 2.764558 -5.449691
5.07445 7.50250 4.22023 0.009302 -0.023053 0.073620
6.51961 5.17991 1.35489 0.057431 0.013798 0.044742
1.87213 9.32347 6.74426 0.149221 0.003386 -0.213657
8.46249 0.01987 3.66568 8.961269 -4.157104 -0.291403
2.46163 6.90191 8.35351 0.019899 -0.005212 -0.036261
7.25718 7.85563 8.12041 -0.000998 -0.105894 0.005229
4.72345 0.61681 0.91457 0.021019 -0.012375 0.023184
8.78968 1.54022 8.15724 0.189160 0.067625 0.042862
6.27544 3.80578 6.16056 -0.652519 5.163922 5.812183
5.00793 6.36095 6.82505 0.057996 -0.100296 -0.167461
9.19249 9.23887 6.56173 0.131381 -0.075271 0.056519
3.90039 2.56438 7.86109 0.141054 0.189049 0.031668
7.83232 7.31841 2.80737 0.154514 0.226255 -0.012735
7.13909 4.45126 2.71207 -0.001426 0.056261 -0.029155
9.34888 4.05717 1.38437 0.010213 -0.003969 -0.024825
9.40214 4.81765 9.09019 0.001766 -0.004501 0.032732
8.82597 2.27494 9.62433 -0.031304 -0.019968 -0.024192
3.64147 3.68938 3.19944 -0.105351 -0.011726 0.088138
1.37515 2.56251 2.48179 0.383622 -0.033260 -0.056183
1.51044 0.57152 7.34315 -0.017606 0.021049 0.017742
3.16452 1.00732 3.53936 -0.190676 0.305131 -0.243412
0.26747 6.71537 0.48526 0.014783 0.018232 0.017323
7.18318 1.46528 7.75409 -0.063876 -0.075256 -0.231821
6.44126 9.22729 8.54811 -0.000301 0.076391 -0.037365
9.51858 3.63851 3.91345 -0.059498 0.011023 -0.032179
9.53631 1.06528 3.03791 0.519168 0.325864 0.064990
4.90116 5.12407 1.34797 -0.054313 0.003990 0.017818
2.29982 5.58532 1.93472 0.045802 -0.021933 0.035291
0.88194 6.49807 8.13912 0.001539 0.027074 -0.001973
2.81176 6.84324 9.93250 -0.009833 0.027729 0.025668
2.53328 2.81612 6.96313 0.063323 -0.014772 -0.066462
0.94792 1.96403 5.03537 0.017632 -0.028244 0.079642
4.98153 0.66478 5.28213 2.169414 0.594140 3.102781
6.51241 2.91112 5.01517 1.611933 -4.023673 -3.216797
4.20058 6.28167 3.62606 -0.113456 -0.123325 -0.133148
4.49036 8.89281 3.59189 0.152461 0.029323 -0.020244
7.07964 4.33076 0.06622 -0.024422 0.009772 0.009679
7.10806 6.74563 1.41866 -0.065630 -0.089931 -0.029427
2.80408 9.52595 5.45134 -0.602214 -0.315472 0.250756
0.46349 8.59244 6.34150 -0.030372 -0.024659 0.007921
7.13467 0.57997 3.61641 -5.176718 -0.783674 1.918958
8.44975 8.84431 2.79492 0.413091 -1.056166 -0.360941
2.63089 8.47455 7.89840 0.000167 -0.023235 0.025851
3.54481 6.03083 7.48962 -0.059080 0.023497 0.050533
6.11348 6.69650 7.98880 0.045643 0.052216 0.029932
8.52463 7.34655 9.04640 0.010225 0.012952 -0.007268
5.93315 1.10942 10.10393 -0.005952 -0.001212 0.080717
3.75201 1.93054 1.21129 -0.042421 -0.058023 -0.062874
9.20879 10.17131 7.93892 -0.028646 0.026151 0.022961
9.86976 2.41460 7.23966 0.001604 -0.031664 -0.007631
7.73083 4.19188 6.74273 0.532634 0.411570 0.697454
5.55252 5.21840 5.78556 -0.225614 0.530497 0.205731
3.50775 3.32918 9.22919 -0.050659 0.005140 0.133697
4.86130 7.65305 5.83388 -0.000925 0.020164 0.007302
8.00263 8.13746 6.68284 0.014318 0.059541 -0.012517
8.86434 10.10541 5.23908 0.184404 0.080387 0.487318
4.47757 0.98181 7.98962 0.080470 -0.014028 0.003263
5.21094 3.27691 7.24555 -0.308468 -0.245671 0.151409
9.00902 6.20518 3.17035 0.016748 -0.081234 0.007848
6.65956 7.34951 3.93532 -0.001073 0.005963 -0.009787
3.86309 9.56603 0.32428 0.076508 0.110600 0.088392
4.16385 3.38647 9.94865 -0.182450 -0.066096 -0.050921
8.54377 3.71808 6.48906 -0.087684 0.112778 0.026424
3.47671 9.54774 9.64148 -0.051589 0.032515 -0.084313
1.91243 8.11019 1.80713 -0.004373 -0.006291 0.009022
5.37850 0.18522 2.12592 0.020506 -0.180783 -0.061018
6.27449 1.82220 3.18897 -4.012929 2.714860 -1.295438
-----------------------------------------------------------------------------------
total drift: 0.029710 0.003812 0.033218
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -575.5130205634 eV
energy without entropy= -575.5246238501 energy(sigma->0) = -575.51688833
d Force = 0.5366557E+02[ 0.247E+01, 0.105E+03] d Energy = 0.5325333E+02 0.412E+00
d Force = 0.1517055E+03[-0.752E+02, 0.379E+03] d Ewald = 0.1816601E+03-0.300E+02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.2594559E-01 (-0.2980355E+00)
number of electron 389.9999989 magnetization
augmentation part 27.8721969 magnetization
free energy = -0.575538966240E+03 energy without entropy= -0.575550570312E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.3317799E-02 (-0.7495639E-02)
number of electron 389.9999989 magnetization
augmentation part 27.8728031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
1.0471
free energy = -0.575542284039E+03 energy without entropy= -0.575553888064E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1485372E-02 (-0.3154115E-03)
number of electron 389.9999989 magnetization
augmentation part 27.8733079 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4350
1.0433 1.8266
free energy = -0.575540798667E+03 energy without entropy= -0.575552402681E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.2486286E-03 (-0.2342504E-03)
number of electron 389.9999989 magnetization
augmentation part 27.8730223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3112
1.8846 1.0245 1.0245
free energy = -0.575540550038E+03 energy without entropy= -0.575552154070E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) :-0.1410928E-04 (-0.3857969E-04)
number of electron 389.9999989 magnetization
augmentation part 27.8731384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3322
2.2326 1.1340 1.1340 0.8284
free energy = -0.575540564147E+03 energy without entropy= -0.575552168176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.3723646E-05 (-0.6996610E-05)
number of electron 389.9999989 magnetization
augmentation part 27.8731384 magnetization
free energy = -0.575540560424E+03 energy without entropy= -0.575552164452E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8693 2 -87.8658 3 -87.7318 4 -87.8198 5 -87.2153
6 -88.0844 7 -87.9299 8 -87.8276 9 -87.8658 10 -88.1319
11 -87.7159 12 -87.7145 13 -87.8895 14 -87.7608 15 -87.5377
16 -87.8053 17 -88.0980 18 -86.8190 19 -88.4225 20 -87.1160
21 -87.7378 22 -87.9435 23 -87.6289 24 -88.0144 25 -73.4680
26 -73.6019 27 -73.4782 28 -73.9618 29 -73.6395 30 -73.5318
31 -73.7151 32 -73.7402 33 -73.5197 34 -74.0005 35 -73.8192
36 -73.8941 37 -73.6105 38 -73.8328 39 -73.5471 40 -73.6051
41 -73.4325 42 -73.7346 43 -73.8650 44 -74.8871 45 -74.4749
46 -73.7183 47 -73.6316 48 -73.6292 49 -73.6144 50 -73.6951
51 -73.7108 52 -74.3481 53 -73.7373 54 -73.8137 55 -73.7325
56 -73.6891 57 -73.7357 58 -73.3587 59 -73.3958 60 -73.8514
61 -74.0737 62 -72.9571 63 -73.2901 64 -73.0213 65 -73.4821
66 -73.6612 67 -73.9122 68 -73.5757 69 -73.3605 70 -73.6088
71 -73.6315 72 -73.0912 73 -37.0966 74 -37.1934 75 -37.2240
76 -33.4608 77 -33.2911 78 -32.3014
E-fermi : 2.7554 XC(G=0): -8.4105 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -20.1367 2.00000
2 -19.5930 2.00000
3 -19.4513 2.00000
4 -19.4105 2.00000
5 -19.2724 2.00000
6 -19.0748 2.00000
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68 -6.2699 2.00000
69 -6.1432 2.00000
70 -6.0391 2.00000
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78 -5.3493 2.00000
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80 -5.2717 2.00000
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84 -5.0886 2.00000
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100 -3.9713 2.00000
101 -3.7563 2.00000
102 -3.6759 2.00000
103 -3.6320 2.00000
104 -3.5609 2.00000
105 -3.5041 2.00000
106 -3.4673 2.00000
107 -3.3056 2.00000
108 -3.2693 2.00000
109 -3.1989 2.00000
110 -3.1025 2.00000
111 -3.0523 2.00000
112 -2.9893 2.00000
113 -2.9445 2.00000
114 -2.8940 2.00000
115 -2.8691 2.00000
116 -2.8202 2.00000
117 -2.7790 2.00000
118 -2.6842 2.00000
119 -2.6641 2.00000
120 -2.6434 2.00000
121 -2.5648 2.00000
122 -2.5370 2.00000
123 -2.4891 2.00000
124 -2.4587 2.00000
125 -2.4230 2.00000
126 -2.3893 2.00000
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128 -2.3274 2.00000
129 -2.2632 2.00000
130 -2.2098 2.00000
131 -2.1755 2.00000
132 -2.1416 2.00000
133 -2.1230 2.00000
134 -2.0729 2.00000
135 -2.0080 2.00000
136 -1.9978 2.00000
137 -1.9523 2.00000
138 -1.9377 2.00000
139 -1.8541 2.00000
140 -1.8117 2.00000
141 -1.7908 2.00000
142 -1.7410 2.00000
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145 -1.6469 2.00000
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147 -1.5733 2.00000
148 -1.5224 2.00000
149 -1.5125 2.00000
150 -1.4618 2.00000
151 -1.4455 2.00000
152 -1.4144 2.00000
153 -1.4014 2.00000
154 -1.3920 2.00000
155 -1.3509 2.00000
156 -1.3070 2.00000
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158 -1.1959 2.00000
159 -1.1525 2.00000
160 -1.1007 2.00000
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162 -1.0560 2.00000
163 -1.0489 2.00000
164 -1.0333 2.00000
165 -0.9882 2.00000
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168 -0.9029 2.00000
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170 -0.8711 2.00000
171 -0.8308 2.00000
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175 -0.6874 2.00000
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180 -0.5289 2.00000
181 -0.5109 2.00000
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183 -0.4311 2.00000
184 -0.4075 2.00000
185 -0.3651 2.00000
186 -0.3078 2.00000
187 -0.2906 2.00000
188 -0.2571 2.00000
189 -0.1193 2.00000
190 -0.0988 2.00000
191 -0.0454 2.00000
192 0.0245 2.00000
193 0.0637 2.00000
194 0.2626 2.00000
195 2.5835 2.00757
196 5.0837 -0.00000
197 5.8589 -0.00000
198 6.7627 -0.00000
199 6.9812 -0.00000
200 7.0930 -0.00000
201 7.3810 -0.00000
202 7.5320 -0.00000
203 7.5510 -0.00000
204 7.7001 -0.00000
205 7.8385 -0.00000
206 7.9564 -0.00000
207 8.1096 0.00000
208 8.2415 0.00000
209 8.2966 0.00000
210 8.3462 0.00000
211 8.4111 0.00000
212 8.4766 0.00000
213 8.5338 0.00000
214 8.5403 0.00000
215 8.6110 0.00000
216 8.6745 0.00000
217 8.7327 0.00000
218 8.7678 0.00000
219 8.8412 0.00000
220 8.9305 0.00000
221 8.9853 0.00000
222 9.0272 0.00000
223 9.1111 0.00000
224 9.1517 0.00000
225 9.1839 0.00000
226 9.2335 0.00000
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228 9.3790 0.00000
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230 9.4878 0.00000
231 9.5230 0.00000
232 9.5460 0.00000
233 9.6065 0.00000
234 9.6444 0.00000
235 9.6735 0.00000
236 9.7725 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -20.1276 2.00000
2 -19.6504 2.00000
3 -19.4117 2.00000
4 -19.3601 2.00000
5 -19.2736 2.00000
6 -19.1233 2.00000
7 -18.9819 2.00000
8 -18.9561 2.00000
9 -18.8710 2.00000
10 -18.6907 2.00000
11 -18.6332 2.00000
12 -18.5515 2.00000
13 -18.4958 2.00000
14 -18.4594 2.00000
15 -18.3994 2.00000
16 -18.2168 2.00000
17 -18.1245 2.00000
18 -18.1000 2.00000
19 -18.0194 2.00000
20 -17.9904 2.00000
21 -17.8523 2.00000
22 -17.8144 2.00000
23 -17.7595 2.00000
24 -17.6710 2.00000
25 -17.6300 2.00000
26 -17.6192 2.00000
27 -17.5846 2.00000
28 -17.5474 2.00000
29 -17.4944 2.00000
30 -17.4746 2.00000
31 -17.4522 2.00000
32 -17.4347 2.00000
33 -17.3946 2.00000
34 -17.3791 2.00000
35 -17.3707 2.00000
36 -17.3514 2.00000
37 -17.3393 2.00000
38 -17.2964 2.00000
39 -17.2890 2.00000
40 -17.2684 2.00000
41 -17.2284 2.00000
42 -17.2202 2.00000
43 -17.2085 2.00000
44 -17.1715 2.00000
45 -17.1455 2.00000
46 -17.1321 2.00000
47 -17.0664 2.00000
48 -16.9290 2.00000
49 -9.1272 2.00000
50 -8.7002 2.00000
51 -8.5600 2.00000
52 -8.4268 2.00000
53 -8.2914 2.00000
54 -7.9956 2.00000
55 -7.9422 2.00000
56 -7.9321 2.00000
57 -7.7102 2.00000
58 -7.5255 2.00000
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60 -7.3293 2.00000
61 -7.1476 2.00000
62 -7.0629 2.00000
63 -6.9240 2.00000
64 -6.7693 2.00000
65 -6.6584 2.00000
66 -6.6016 2.00000
67 -6.4415 2.00000
68 -6.3472 2.00000
69 -6.1708 2.00000
70 -6.0559 2.00000
71 -5.8836 2.00000
72 -5.7862 2.00000
73 -5.7488 2.00000
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76 -5.4735 2.00000
77 -5.4413 2.00000
78 -5.3438 2.00000
79 -5.3167 2.00000
80 -5.2466 2.00000
81 -5.2148 2.00000
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83 -5.1262 2.00000
84 -5.1025 2.00000
85 -5.0272 2.00000
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101 -3.7294 2.00000
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111 -3.0224 2.00000
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114 -2.8942 2.00000
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116 -2.8276 2.00000
117 -2.7673 2.00000
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122 -2.5504 2.00000
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124 -2.4093 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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3 -19.4647 2.00000
4 -19.4186 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
18.921 26.402 0.002 0.005 0.005 0.003 0.009 0.009
26.402 36.845 0.002 0.007 0.007 0.004 0.012 0.012
0.002 0.002 4.239 -0.001 -0.001 7.904 -0.002 -0.001
0.005 0.007 -0.001 4.240 0.000 -0.002 7.906 0.001
0.005 0.007 -0.001 0.000 4.240 -0.001 0.001 7.905
0.003 0.004 7.904 -0.002 -0.001 14.747 -0.003 -0.002
0.009 0.012 -0.002 7.906 0.001 -0.003 14.752 0.001
0.009 0.012 -0.001 0.001 7.905 -0.002 0.001 14.750
total augmentation occupancy for first ion, spin component: 1
12.584 -6.623 -0.317 -0.222 -0.068 0.126 0.096 0.038
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0.096 -0.051 -0.063 -1.870 -0.131 0.024 0.632 0.049
0.038 -0.017 0.213 -0.131 -1.878 -0.081 0.049 0.636
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3335.65939 -3579.02010 -4812.22636 -183.05026 -650.91131 -732.98979
Hartree 4049.98865 4160.88012 3300.19269 -91.78028 -698.99977 -450.47025
E(xc) -1814.85971 -1815.11113 -1815.01820 -0.18729 -0.32249 0.03829
Local -6391.38558 -6307.63309 -4207.09095 263.24354 1375.09611 1179.45096
n-local -409.59752 -425.69329 -440.74492 -3.48169 14.16431 -9.53296
augment 209.30902 213.00149 213.95022 1.06605 -2.60104 0.45116
Kinetic 7200.19838 7265.69453 7281.18504 12.80767 -41.75424 13.23525
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.2636864 -1.1390027 6.9900013 -1.3822523 -5.3284350 0.1826551
in kB -7.9243102 -1.7147319 10.5232216 -2.0809364 -8.0217872 0.2749814
external PRESSURE = 0.2947265 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.745E+02 -.176E+02 -.513E+02 0.726E+02 0.167E+02 0.492E+02 0.206E+01 0.901E+00 0.216E+01 0.363E-02 0.368E-02 0.195E-02
-.353E+02 0.574E+02 0.234E+01 0.362E+02 -.532E+02 -.164E+01 -.870E+00 -.419E+01 -.702E+00 0.268E-02 0.241E-02 -.458E-02
0.397E+02 0.584E+00 0.425E+02 -.390E+02 -.153E+01 -.430E+02 -.653E+00 0.875E+00 0.530E+00 -.638E-02 -.663E-04 0.221E-02
0.509E+02 0.341E+02 0.620E+02 -.515E+02 -.338E+02 -.615E+02 -.239E+01 -.234E+01 -.197E+01 -.197E-02 -.503E-02 0.375E-02
0.174E+02 -.121E+03 -.979E+02 -.161E+02 0.125E+03 0.987E+02 -.134E+01 -.369E+01 -.874E+00 -.410E-02 0.104E-02 -.192E-02
-.533E+00 0.438E+02 -.321E+02 0.602E+00 -.415E+02 0.366E+02 -.231E+00 -.234E+01 -.438E+01 0.426E-02 -.232E-02 -.524E-02
-.122E+02 -.556E+01 0.363E+02 0.132E+02 0.504E+01 -.369E+02 -.106E+01 0.316E+00 0.462E+00 -.353E-02 -.102E-02 0.340E-02
0.607E+02 -.229E+02 -.414E+01 -.611E+02 0.232E+02 0.407E+01 0.399E+00 -.187E+00 0.814E-01 -.193E-02 0.587E-02 0.131E-02
-.182E+02 -.324E+02 0.143E+02 0.201E+02 0.294E+02 -.123E+02 -.188E+01 0.296E+01 -.197E+01 -.137E-02 0.952E-03 -.339E-02
0.222E+01 -.900E+02 -.260E+02 -.236E+00 0.860E+02 0.253E+02 -.196E+01 0.401E+01 0.565E+00 -.445E-02 -.144E-03 0.944E-03
-.124E+02 -.935E+00 0.234E+02 0.569E+01 0.779E+01 -.387E+02 0.591E+01 -.407E+01 0.984E+01 0.346E-02 -.345E-02 0.848E-02
0.372E+02 0.112E+01 0.486E+02 -.376E+02 -.346E-01 -.477E+02 0.333E+00 -.112E+01 -.879E+00 0.202E-02 -.123E-02 0.458E-02
0.429E+02 -.197E+02 0.436E+02 -.417E+02 0.178E+02 -.415E+02 -.117E+01 0.193E+01 -.209E+01 0.459E-02 0.510E-02 -.263E-02
0.925E+01 0.532E+02 0.282E+01 -.986E+01 -.516E+02 -.244E+01 0.747E+00 -.158E+01 -.569E+00 -.357E-02 -.267E-02 -.116E-03
-.912E+02 0.600E+02 0.878E+02 0.841E+02 -.562E+02 -.864E+02 0.153E+02 -.769E+01 -.170E+01 0.996E-02 -.483E-02 0.555E-02
0.180E+02 0.377E+02 0.425E+01 -.181E+02 -.357E+02 -.152E+01 0.174E+00 -.203E+01 -.275E+01 -.251E-02 0.812E-04 -.321E-02
-.372E+01 0.110E+02 -.674E+02 0.440E+01 -.120E+02 0.629E+02 -.679E+00 0.992E+00 0.454E+01 0.290E-02 -.188E-02 -.258E-02
-.144E+02 0.550E+02 -.646E+02 0.168E+02 -.589E+02 0.688E+02 -.238E+01 0.392E+01 -.416E+01 0.422E-03 -.409E-02 -.401E-02
-.533E+02 0.829E-01 -.742E+02 0.528E+02 -.112E+01 0.742E+02 0.691E+00 0.111E+01 0.117E-01 0.159E-02 -.489E-03 -.304E-02
-.844E+01 -.385E+02 -.654E+01 0.108E+02 0.373E+02 0.478E+01 -.292E+01 0.598E+01 0.708E+01 0.276E-02 0.545E-02 0.850E-02
0.406E+02 0.173E+02 -.384E+02 -.395E+02 -.155E+02 0.354E+02 -.112E+01 -.192E+01 0.281E+01 0.188E-02 0.105E-02 0.354E-03
-.320E+02 0.561E+02 0.950E+01 0.314E+02 -.568E+02 -.112E+02 0.679E+00 0.642E+00 0.174E+01 -.100E-03 -.134E-02 -.239E-03
0.735E+02 -.772E+01 -.250E+02 -.711E+02 0.122E+02 0.288E+02 -.225E+01 -.431E+01 -.375E+01 -.248E-03 0.154E-02 -.309E-02
-.746E+02 -.608E+02 0.304E+02 0.723E+02 0.590E+02 -.286E+02 0.247E+01 0.199E+01 -.189E+01 0.410E-02 0.725E-03 0.193E-02
0.576E+02 0.983E+02 -.806E+02 -.769E+02 -.115E+03 0.102E+03 0.194E+02 0.169E+02 -.217E+02 0.923E-02 0.101E-01 0.672E-03
-.171E+03 0.666E+02 0.121E+02 0.196E+03 -.727E+02 -.114E+02 -.254E+02 0.605E+01 -.645E+00 0.126E-02 0.384E-02 -.256E-02
-.105E+03 0.383E+02 0.105E+03 0.111E+03 -.495E+02 -.129E+03 -.694E+01 0.112E+02 0.242E+02 -.655E-03 0.331E-02 -.656E-02
-.111E+03 0.127E+03 -.160E+03 0.115E+03 -.142E+03 0.180E+03 -.419E+01 0.151E+02 -.194E+02 0.379E-02 0.695E-03 -.638E-02
0.300E+02 -.241E+02 -.101E+03 -.192E+02 0.211E+02 0.125E+03 -.109E+02 0.297E+01 -.248E+02 -.687E-02 0.601E-02 0.435E-02
0.440E+02 -.180E+01 0.170E+03 -.528E+02 0.118E+02 -.196E+03 0.922E+01 -.999E+01 0.253E+02 -.817E-02 0.544E-03 0.196E-02
-.712E+01 -.572E+01 -.193E+03 0.739E+01 0.716E+01 0.219E+03 -.281E+00 -.142E+01 -.262E+02 -.659E-02 -.269E-02 -.985E-03
0.106E+03 0.574E+02 0.881E+02 -.119E+03 -.606E+02 -.887E+02 0.132E+02 0.349E+01 0.443E+00 -.751E-02 -.272E-02 0.429E-02
-.545E+00 -.125E+03 -.133E+03 -.165E+02 0.129E+03 0.152E+03 0.170E+02 -.433E+01 -.186E+02 -.393E-02 0.180E-02 -.380E-02
-.115E+02 -.235E+02 0.106E+02 0.310E+01 0.377E+02 -.299E+02 0.838E+01 -.142E+02 0.190E+02 0.598E-02 -.153E-02 -.518E-02
0.311E+02 0.537E+02 -.133E+03 -.390E+02 -.585E+02 0.142E+03 0.790E+01 0.492E+01 -.876E+01 0.600E-02 -.520E-02 -.611E-02
-.637E+02 -.103E+03 -.117E+03 0.619E+02 0.109E+03 0.145E+03 0.168E+01 -.580E+01 -.275E+02 0.121E-02 0.398E-02 0.636E-02
-.752E+02 0.874E+02 0.221E+03 0.794E+02 -.905E+02 -.246E+03 -.378E+01 0.339E+01 0.248E+02 0.575E-02 -.285E-02 0.151E-02
0.750E+02 -.251E+02 0.122E+03 -.869E+02 0.232E+02 -.145E+03 0.118E+02 0.189E+01 0.227E+02 0.204E-02 0.852E-02 -.316E-02
0.133E+03 -.188E+02 -.569E+02 -.153E+03 0.269E+01 0.623E+02 0.197E+02 0.161E+02 -.530E+01 -.585E-02 0.580E-02 -.282E-03
0.209E+02 0.790E+02 0.141E+03 -.279E+02 -.854E+02 -.166E+03 0.696E+01 0.643E+01 0.247E+02 -.435E-02 0.974E-03 -.395E-02
-.777E+02 -.296E+02 -.863E+02 0.104E+03 0.278E+02 0.945E+02 -.266E+02 0.188E+01 -.809E+01 -.457E-02 0.554E-03 -.619E-02
0.665E+02 -.172E+03 0.257E+02 -.640E+02 0.194E+03 -.363E+02 -.247E+01 -.220E+02 0.105E+02 -.562E-02 0.230E-02 0.548E-03
-.372E+02 -.464E+02 0.382E+02 0.477E+02 0.390E+02 -.429E+02 -.105E+02 0.734E+01 0.479E+01 -.701E-02 -.717E-03 0.650E-02
-.130E+01 0.427E+01 -.684E+02 -.341E+01 -.409E+01 0.102E+03 0.626E+01 0.104E-01 -.301E+02 0.316E-01 0.135E-01 -.513E-02
-.466E+02 -.301E+02 0.114E+03 0.593E+02 0.383E+02 -.143E+03 -.110E+02 -.112E+02 0.257E+02 0.754E-03 -.389E-01 -.247E-02
0.170E+03 -.140E+02 -.874E+01 -.180E+03 0.117E+02 0.194E+02 0.947E+01 0.220E+01 -.108E+02 -.674E-03 0.333E-02 0.561E-02
0.803E+02 0.288E+02 0.209E+03 -.807E+02 -.271E+02 -.238E+03 0.541E+00 -.165E+01 0.296E+02 0.487E-04 -.712E-02 0.474E-02
0.968E+02 0.392E+02 0.915E+02 -.115E+03 -.462E+02 -.114E+03 0.186E+02 0.702E+01 0.224E+02 0.721E-02 0.644E-02 -.785E-02
0.246E+02 -.177E+03 0.134E+03 -.276E+02 0.194E+03 -.157E+03 0.294E+01 -.174E+02 0.237E+02 0.602E-02 0.179E-02 -.252E-02
0.100E+03 0.107E+03 0.902E+02 -.104E+03 -.116E+03 -.965E+02 0.293E+01 0.863E+01 0.656E+01 -.874E-02 -.811E-02 0.543E-02
-.235E+02 0.206E+03 0.132E+03 0.253E+02 -.233E+03 -.145E+03 -.185E+01 0.269E+02 0.125E+02 -.371E-02 -.350E-02 0.102E-02
0.280E+02 0.189E+02 0.165E+03 -.525E+02 -.157E+02 -.189E+03 0.206E+02 -.468E+01 0.253E+02 -.210E-01 0.208E-01 0.315E-01
-.156E+03 -.681E+01 0.168E+03 0.167E+03 0.998E+01 -.186E+03 -.110E+02 -.414E+01 0.170E+02 0.962E-02 -.883E-02 -.830E-03
-.198E+02 -.323E+02 -.105E+03 0.380E+02 0.443E+02 0.119E+03 -.182E+02 -.120E+02 -.143E+02 -.417E-02 -.407E-02 -.349E-02
0.116E+03 0.106E+03 0.177E+02 -.123E+03 -.131E+03 -.217E+02 0.696E+01 0.241E+02 0.410E+01 -.215E-02 0.299E-02 -.187E-02
0.972E+01 0.534E+02 -.140E+03 -.108E+02 -.702E+02 0.160E+03 0.113E+01 0.168E+02 -.199E+02 0.502E-02 0.490E-03 -.305E-02
-.316E+02 -.722E+02 -.107E+03 0.306E+02 0.806E+02 0.122E+03 0.938E+00 -.836E+01 -.155E+02 0.212E-02 -.763E-03 -.489E-02
-.105E+03 -.117E+02 -.156E+03 0.126E+03 0.299E+02 0.169E+03 -.204E+02 -.182E+02 -.129E+02 0.542E-02 -.371E-02 -.968E-02
0.771E+02 0.182E+01 0.820E+02 -.789E+02 0.127E+02 -.104E+03 0.174E+01 -.146E+02 0.216E+02 -.485E-02 -.137E-02 -.364E-02
-.862E+02 0.611E+02 -.220E+03 0.947E+02 -.743E+02 0.240E+03 -.862E+01 0.133E+02 -.203E+02 0.642E-03 -.299E-02 -.240E-02
-.561E+02 -.154E+03 -.208E+02 0.497E+02 0.176E+03 0.161E+02 0.637E+01 -.225E+02 0.467E+01 -.204E-02 0.143E-02 -.983E-03
-.152E+03 -.133E+03 -.280E+02 0.152E+03 0.161E+03 0.500E+02 0.120E+01 -.280E+02 -.213E+02 0.903E-02 0.809E-02 0.717E-02
0.370E+02 -.853E+01 0.871E+02 -.402E+02 0.137E+02 -.114E+03 0.300E+01 -.470E+01 0.269E+02 0.217E-02 0.960E-02 0.619E-02
0.156E+03 -.809E+02 -.961E+02 -.191E+03 0.958E+02 0.971E+02 0.347E+02 -.149E+02 -.879E+00 -.255E-02 0.481E-02 -.817E-02
0.664E+02 -.655E+02 -.398E+02 -.734E+02 0.926E+02 0.515E+02 0.701E+01 -.271E+02 -.117E+02 0.201E-02 -.248E-02 0.514E-02
-.324E+02 0.124E+03 0.110E+03 0.228E+02 -.140E+03 -.135E+03 0.970E+01 0.167E+02 0.249E+02 0.316E-02 -.333E-02 0.554E-03
-.539E+02 0.201E+02 0.477E+02 0.552E+02 -.548E+01 -.448E+02 -.109E+01 -.146E+02 -.243E+01 0.239E-02 -.167E-02 0.729E-02
0.112E+03 0.951E+02 -.343E+02 -.129E+03 -.114E+03 0.266E+02 0.171E+02 0.193E+02 0.772E+01 0.721E-03 -.180E-02 -.416E-02
0.419E+02 -.640E+02 -.608E+02 -.371E+02 0.687E+02 0.714E+02 -.510E+01 -.494E+01 -.106E+02 0.213E-02 0.310E-02 0.189E-02
-.242E+03 -.948E+02 -.122E+03 0.268E+03 0.104E+03 0.135E+03 -.260E+02 -.960E+01 -.134E+02 0.299E-02 0.339E-02 0.453E-02
-.746E+02 -.108E+02 -.271E+02 0.838E+02 0.820E+01 0.448E+02 -.927E+01 0.264E+01 -.177E+02 0.601E-02 -.142E-02 0.669E-02
0.107E+03 0.111E+03 -.811E+02 -.109E+03 -.137E+03 0.106E+03 0.161E+01 0.259E+02 -.246E+02 -.218E-02 -.636E-02 -.603E-02
-.384E+02 -.164E+02 -.552E+02 0.436E+02 0.169E+02 0.613E+02 -.536E+01 -.613E+00 -.624E+01 -.224E-04 0.103E-02 -.165E-02
-.792E+02 0.963E+01 0.265E+02 0.861E+02 -.133E+02 -.284E+02 -.702E+01 0.377E+01 0.201E+01 0.485E-03 0.100E-02 0.105E-02
0.466E+02 0.505E+01 0.466E+02 -.500E+02 -.541E+01 -.542E+02 0.337E+01 0.392E+00 0.757E+01 -.712E-03 -.984E-03 -.160E-02
0.119E+02 -.343E+02 -.207E+02 -.116E+02 0.372E+02 0.225E+02 -.252E+00 -.289E+01 -.176E+01 -.119E-02 -.445E-03 0.595E-04
-.157E+02 0.144E+02 0.286E+01 0.174E+02 -.156E+02 0.372E-01 -.169E+01 0.105E+01 -.297E+01 0.251E-03 -.140E-02 0.304E-03
0.503E+01 -.194E+02 0.474E+02 -.811E+01 0.227E+02 -.518E+02 -.104E+01 -.410E+00 0.288E+01 0.112E-02 -.966E-03 0.379E-02
-----------------------------------------------------------------------------------------------
-.604E+02 0.237E+02 -.255E+02 -.192E-12 0.576E-12 0.583E-12 0.604E+02 -.237E+02 0.255E+02 0.351E-01 0.137E-01 0.125E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77940 4.60135 2.82635 0.073697 0.037338 0.052167
8.64841 3.82900 10.13137 0.028319 0.050460 -0.008512
2.99130 2.31324 2.59329 0.008658 -0.072524 0.078147
3.89851 10.13713 4.45438 -2.952906 -2.051811 -1.444222
1.81466 6.86595 1.03012 -0.031221 0.021146 -0.006646
6.00558 0.60703 8.55572 -0.157840 -0.080064 0.077452
0.23434 2.30381 3.61029 -0.111647 -0.206760 -0.121999
3.75891 5.17154 2.53693 -0.006282 0.137557 0.010996
9.84710 6.37617 9.21635 0.002637 -0.019549 0.009430
1.15679 1.99784 6.64250 0.020604 -0.001313 -0.055035
6.17015 1.42117 4.59636 -0.767999 2.779668 -5.521984
5.07443 7.50270 4.22026 0.006379 -0.038485 0.063538
6.51969 5.18003 1.35483 0.046210 0.000067 0.050904
1.87221 9.32350 6.74417 0.136635 0.001964 -0.192633
8.46135 0.02098 3.66576 8.214117 -3.889568 -0.339185
2.46164 6.90191 8.35347 0.018353 -0.004899 -0.028914
7.25712 7.85565 8.12037 0.002456 -0.102905 0.010231
4.72335 0.61653 0.91416 0.029722 0.012679 0.065573
8.78954 1.54024 8.15718 0.190547 0.064461 0.050835
6.27542 3.80520 6.15996 -0.559856 4.791443 5.327648
5.00800 6.36096 6.82494 0.046861 -0.095077 -0.148537
9.19237 9.23890 6.56167 0.137160 -0.078111 0.062349
3.90058 2.56417 7.86067 0.116144 0.196222 0.066990
7.83225 7.31843 2.80745 0.148545 0.206615 -0.019118
7.13897 4.45117 2.71201 0.010168 0.064139 -0.024154
9.34885 4.05718 1.38437 0.012035 -0.003954 -0.024979
9.40215 4.81767 9.09021 0.000993 -0.005480 0.028513
8.82597 2.27496 9.62436 -0.030181 -0.022386 -0.028351
3.64164 3.68919 3.19941 -0.114620 0.008070 0.083774
1.37525 2.56255 2.48175 0.350544 -0.034875 -0.047659
1.51044 0.57152 7.34316 -0.017622 0.020075 0.015664
3.16459 1.00761 3.53905 -0.188993 0.260533 -0.200666
0.26748 6.71536 0.48526 0.012332 0.018322 0.015511
7.18319 1.46528 7.75419 -0.061020 -0.071747 -0.233774
6.44126 9.22727 8.54813 0.000626 0.074326 -0.039640
9.51860 3.63857 3.91340 -0.057394 0.005843 -0.025034
9.53655 1.06530 3.03791 0.467062 0.300687 0.061780
4.90117 5.12401 1.34795 -0.050597 0.010205 0.017828
2.29985 5.58525 1.93473 0.039860 -0.014252 0.031294
0.88194 6.49806 8.13913 0.000609 0.027078 -0.003640
2.81177 6.84321 9.93251 -0.010538 0.028583 0.021771
2.53328 2.81615 6.96324 0.058634 -0.016697 -0.070690
0.94796 1.96405 5.03542 0.012183 -0.029314 0.073372
4.98974 0.67041 5.27702 1.589238 0.205193 3.215525
6.50951 2.89940 5.01028 1.649413 -3.074677 -2.456162
4.20054 6.28155 3.62599 -0.103232 -0.105354 -0.118912
4.49028 8.89263 3.59175 0.149480 0.038922 -0.007108
7.07958 4.33075 0.06626 -0.017544 0.009880 0.004418
7.10806 6.74559 1.41865 -0.060809 -0.080127 -0.026622
2.80393 9.52590 5.45145 -0.550770 -0.291170 0.228211
0.46346 8.59246 6.34151 -0.029872 -0.023338 0.006060
7.12517 0.58945 3.62156 -3.915514 -1.526811 1.729110
8.44970 8.84439 2.79507 0.385929 -0.986143 -0.342253
2.63089 8.47455 7.89841 -0.000445 -0.021837 0.022107
3.54474 6.03082 7.48966 -0.049168 0.022813 0.043291
6.11349 6.69652 7.98884 0.042990 0.048120 0.024908
8.52466 7.34654 9.04642 0.006522 0.014417 -0.009722
5.93309 1.10947 10.10407 0.001260 -0.004645 0.057325
3.75214 1.93066 1.21135 -0.052393 -0.064826 -0.064949
9.20882 10.17127 7.93890 -0.029667 0.027677 0.022112
9.86980 2.41459 7.23967 -0.003827 -0.029560 -0.007563
7.73083 4.19175 6.74267 0.496102 0.394190 0.655536
5.55245 5.21849 5.78562 -0.203139 0.487423 0.186644
3.50774 3.32926 9.22934 -0.046064 -0.003254 0.112062
4.86130 7.65302 5.83389 0.000212 0.021958 0.008770
8.00264 8.13746 6.68285 0.012743 0.057182 -0.014541
8.86411 10.10528 5.23888 0.179933 0.088541 0.473577
4.47749 0.98191 7.98971 0.084599 -0.022944 -0.005157
5.21075 3.27684 7.24582 -0.272249 -0.224262 0.121574
9.00900 6.20518 3.17032 0.017411 -0.073714 0.009885
6.65964 7.34950 3.93528 -0.005532 0.007476 -0.004052
3.86314 9.56611 0.32430 0.067303 0.097423 0.078001
4.16397 3.38654 9.94867 -0.182085 -0.067880 -0.049058
8.54366 3.71809 6.48906 -0.073420 0.105126 0.024310
3.47677 9.54773 9.64158 -0.053657 0.031668 -0.085796
1.91243 8.11019 1.80712 -0.004546 -0.005414 0.009360
5.37855 0.18537 2.12610 0.014995 -0.182027 -0.073283
6.27803 1.81873 3.19246 -4.117572 2.852262 -1.458000
-----------------------------------------------------------------------------------
total drift: 0.030757 0.000787 0.026363
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -575.5405604238 eV
energy without entropy= -575.5521644525 energy(sigma->0) = -575.54442843
d Force = 0.2759905E-01[ 0.631E-02, 0.489E-01] d Energy = 0.2753986E-01 0.592E-04
d Force =-0.1614555E+01[-0.174E+01,-0.149E+01] d Ewald =-0.1614254E+01-0.301E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3956
total energy-change (2. order) : 0.2366734E+01 (-0.7612042E+02)
number of electron 390.0000009 magnetization
augmentation part 27.8164871 magnetization
free energy = -0.573173830093E+03 energy without entropy= -0.573185446272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.3164850E+01 (-0.3713308E+01)
number of electron 390.0000010 magnetization
augmentation part 27.9001327 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7995
0.7995
free energy = -0.576338680501E+03 energy without entropy= -0.576350288119E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) : 0.3356157E+00 (-0.7673261E-01)
number of electron 390.0000010 magnetization
augmentation part 27.8358159 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5049
1.0024 2.0074
free energy = -0.576003064841E+03 energy without entropy= -0.576014675882E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) : 0.1805466E+00 (-0.8562464E-01)
number of electron 390.0000010 magnetization
augmentation part 27.7618910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
2.1835 0.9452 0.9452
free energy = -0.575822518217E+03 energy without entropy= -0.575834130401E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1254020E-01 (-0.1727784E-01)
number of electron 390.0000010 magnetization
augmentation part 27.7825991 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3292
2.3602 1.0364 1.0364 0.8836
free energy = -0.575809978022E+03 energy without entropy= -0.575821587202E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.3475539E-02 (-0.6071303E-02)
number of electron 390.0000010 magnetization
augmentation part 27.7933447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
2.4374 1.2882 0.9515 0.9801 0.9801
free energy = -0.575806502482E+03 energy without entropy= -0.575818110672E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) : 0.2224587E-02 (-0.6265250E-03)
number of electron 390.0000010 magnetization
augmentation part 27.7930520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
2.5750 1.7452 1.0440 1.0440 0.9648 0.7811
free energy = -0.575804277895E+03 energy without entropy= -0.575815885978E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 8) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1077633E-02 (-0.3430166E-03)
number of electron 390.0000010 magnetization
augmentation part 27.7928715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
2.7633 2.1156 0.9623 0.9623 1.0441 0.9066 0.9066
free energy = -0.575803200262E+03 energy without entropy= -0.575814808183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 9) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) : 0.4120408E-03 (-0.1088252E-03)
number of electron 390.0000010 magnetization
augmentation part 27.7919540 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
2.6831 2.0898 1.4337 0.9935 0.9935 0.9166 0.9166 0.7699
free energy = -0.575802788222E+03 energy without entropy= -0.575814395995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 10) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1262038E-03 (-0.5592398E-04)
number of electron 390.0000010 magnetization
augmentation part 27.7919062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4529
2.7519 2.7519 1.8177 0.9995 0.9995 0.8996 0.8996 0.9782 0.9782
free energy = -0.575802662018E+03 energy without entropy= -0.575814269838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 11) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.7398549E-04 (-0.1087771E-04)
number of electron 390.0000010 magnetization
augmentation part 27.7922119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5062
3.6847 2.5736 1.9190 1.0119 1.0119 1.2312 1.0103 0.8774 0.8710 0.8710
free energy = -0.575802588032E+03 energy without entropy= -0.575814195810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 12) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.6713191E-05 (-0.1241516E-04)
number of electron 390.0000010 magnetization
augmentation part 27.7926599 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
3.7024 2.5833 1.9258 1.0125 1.0125 1.2386 1.0060 0.8713 0.8703 0.8703
0.0757
free energy = -0.575802581319E+03 energy without entropy= -0.575814189097E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 13) ---------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.9761425E-07 (-0.2167767E-05)
number of electron 390.0000010 magnetization
augmentation part 27.7926599 magnetization
free energy = -0.575802581417E+03 energy without entropy= -0.575814189205E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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71 -73.6532 72 -73.0166 73 -37.3314 74 -37.4723 75 -37.0522
76 -33.7349 77 -33.1782 78 -33.2828
E-fermi : 1.9764 XC(G=0): -8.4250 alpha+bet : -8.9420
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
18.926 26.408 0.003 0.004 0.006 0.005 0.008 0.011
26.408 36.854 0.004 0.006 0.008 0.007 0.011 0.015
0.003 0.004 4.240 -0.001 -0.001 7.906 -0.001 -0.001
0.004 0.006 -0.001 4.241 0.000 -0.001 7.907 0.001
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0.005 0.007 7.906 -0.001 -0.001 14.750 -0.002 -0.002
0.008 0.011 -0.001 7.907 0.001 -0.002 14.754 0.001
0.011 0.015 -0.001 0.001 7.907 -0.002 0.001 14.752
total augmentation occupancy for first ion, spin component: 1
12.623 -6.647 -0.248 -0.201 -0.059 0.100 0.087 0.035
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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 486.74247 486.74247 486.74247
Ewald -3456.04842 -3587.23972 -4808.78339 -170.32252 -688.98857 -707.23358
Hartree 4020.18826 4122.20843 3272.77235 -97.50882 -674.39634 -445.07970
E(xc) -1812.30342 -1813.00279 -1812.88742 -0.21629 0.11114 -0.01495
Local -6251.50421 -6253.58406 -4179.69742 260.01630 1377.54087 1148.74806
n-local -418.22424 -423.55967 -436.42186 -1.67826 5.58368 -8.21115
augment 209.57979 212.46292 213.09403 0.87723 -1.92102 0.47130
Kinetic 7195.91578 7250.00739 7268.19870 14.07053 -35.49928 12.90146
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6539801 -5.9650365 3.0174470 5.2381840 -17.5695238 1.5814280
in kB -38.6212402 -8.9801702 4.5426692 7.8859172 -26.4503518 2.3807889
external PRESSURE = -14.3529138 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.739E+02 -.136E+02 -.512E+02 0.718E+02 0.126E+02 0.493E+02 0.203E+01 0.722E+00 0.203E+01 0.206E-02 0.274E-02 -.523E-03
-.347E+02 0.598E+02 0.915E+00 0.357E+02 -.558E+02 -.222E+00 -.973E+00 -.435E+01 -.730E+00 0.288E-02 0.279E-02 0.176E-02
0.333E+02 -.111E+01 0.401E+02 -.333E+02 0.146E+00 -.408E+02 -.241E+00 0.125E+01 0.566E+00 -.621E-03 0.134E-02 0.636E-03
0.392E+02 0.187E+02 0.725E+02 -.372E+02 -.186E+02 -.689E+02 0.197E+01 0.237E+01 -.888E+00 0.839E-04 -.278E-02 -.189E-03
0.164E+02 -.120E+03 -.977E+02 -.151E+02 0.124E+03 0.983E+02 -.121E+01 -.348E+01 -.674E+00 -.177E-02 -.163E-03 0.114E-02
-.451E+01 0.413E+02 -.320E+02 0.452E+01 -.386E+02 0.357E+02 0.336E+00 -.244E+01 -.459E+01 0.513E-03 -.144E-02 -.114E-02
-.986E+01 -.104E+02 0.357E+02 0.113E+02 0.105E+02 -.360E+02 -.726E+00 0.130E+01 0.752E+00 -.925E-03 0.254E-02 -.103E-02
0.593E+02 -.199E+02 -.451E+01 -.596E+02 0.203E+02 0.448E+01 0.298E+00 -.544E+00 -.309E-01 -.307E-02 0.301E-02 -.673E-03
-.185E+02 -.320E+02 0.139E+02 0.203E+02 0.290E+02 -.120E+02 -.184E+01 0.302E+01 -.191E+01 0.286E-02 0.898E-03 0.221E-02
0.270E+01 -.918E+02 -.260E+02 -.609E+00 0.877E+02 0.257E+02 -.202E+01 0.406E+01 0.613E+00 -.698E-03 0.551E-03 0.517E-04
0.300E+02 0.113E+01 0.451E+02 -.270E+02 0.513E+01 -.558E+02 -.259E+01 -.890E+01 0.136E+02 0.166E-02 -.421E-03 -.901E-04
0.372E+02 0.372E+00 0.498E+02 -.372E+02 0.971E+00 -.486E+02 0.115E+00 -.728E+00 -.120E+01 -.139E-02 0.834E-03 -.183E-02
0.442E+02 -.171E+02 0.429E+02 -.427E+02 0.152E+02 -.404E+02 -.154E+01 0.193E+01 -.241E+01 0.104E-02 0.207E-02 0.182E-02
0.117E+02 0.525E+02 -.345E+01 -.122E+02 -.509E+02 0.328E+01 0.452E-01 -.161E+01 0.954E+00 0.132E-03 -.314E-02 -.604E-03
-.922E+02 0.574E+02 0.816E+02 0.845E+02 -.526E+02 -.807E+02 0.673E+00 -.241E+01 0.714E+00 -.134E-02 -.195E-02 -.176E-03
0.179E+02 0.387E+02 0.338E+01 -.182E+02 -.363E+02 -.695E+00 0.215E+00 -.218E+01 -.265E+01 -.336E-02 0.111E-03 0.209E-02
-.342E+01 0.861E+01 -.672E+02 0.431E+01 -.891E+01 0.628E+02 -.861E+00 0.109E+01 0.441E+01 0.221E-02 0.237E-03 0.750E-03
-.174E+02 0.541E+02 -.658E+02 0.203E+02 -.583E+02 0.704E+02 -.266E+01 0.399E+01 -.505E+01 -.384E-03 -.214E-02 0.139E-02
-.496E+02 0.363E+00 -.728E+02 0.482E+02 -.146E+01 0.725E+02 0.444E+00 0.871E+00 -.841E-01 0.582E-03 -.926E-03 0.170E-03
-.226E+02 -.805E+01 0.658E+00 0.232E+02 0.756E+01 -.302E+01 0.234E+01 -.545E+01 -.195E+01 0.634E-03 -.723E-03 -.285E-02
0.437E+02 0.135E+02 -.409E+02 -.430E+02 -.106E+02 0.374E+02 -.160E+01 -.915E+00 0.398E+01 -.180E-02 0.159E-02 -.134E-02
-.276E+02 0.557E+02 0.586E+01 0.272E+02 -.559E+02 -.773E+01 0.166E+00 0.158E+00 0.280E+01 0.398E-03 -.166E-02 -.221E-03
0.730E+02 -.672E+01 -.226E+02 -.710E+02 0.104E+02 0.269E+02 -.234E+01 -.492E+01 -.457E+01 -.372E-03 -.417E-03 -.976E-03
-.670E+02 -.539E+02 0.302E+02 0.650E+02 0.516E+02 -.283E+02 0.111E+01 0.626E+00 -.185E+01 0.222E-02 -.934E-03 -.812E-03
0.584E+02 0.103E+03 -.824E+02 -.777E+02 -.120E+03 0.105E+03 0.192E+02 0.171E+02 -.229E+02 0.236E-02 0.277E-02 0.653E-03
-.169E+03 0.703E+02 0.984E+01 0.195E+03 -.764E+02 -.901E+01 -.253E+02 0.614E+01 -.794E+00 0.368E-02 0.571E-02 0.957E-03
-.106E+03 0.398E+02 0.103E+03 0.113E+03 -.510E+02 -.128E+03 -.695E+01 0.114E+02 0.243E+02 0.472E-02 0.414E-02 0.294E-02
-.108E+03 0.127E+03 -.162E+03 0.112E+03 -.142E+03 0.182E+03 -.341E+01 0.153E+02 -.192E+02 0.295E-02 0.932E-03 0.810E-03
0.260E+02 -.213E+02 -.106E+03 -.159E+02 0.188E+02 0.131E+03 -.102E+02 0.244E+01 -.251E+02 -.303E-02 0.454E-02 -.961E-03
0.475E+02 -.449E+01 0.169E+03 -.565E+02 0.147E+02 -.194E+03 0.888E+01 -.102E+02 0.250E+02 -.881E-03 0.487E-02 -.293E-03
-.660E+01 -.803E+01 -.195E+03 0.691E+01 0.929E+01 0.221E+03 -.291E+00 -.145E+01 -.265E+02 -.103E-02 -.385E-02 -.137E-03
0.872E+02 0.516E+02 0.790E+02 -.979E+02 -.513E+02 -.779E+02 0.101E+02 0.235E-01 -.174E+01 0.102E-02 -.178E-02 0.581E-03
-.707E+00 -.123E+03 -.132E+03 -.164E+02 0.127E+03 0.150E+03 0.172E+02 -.417E+01 -.184E+02 0.161E-02 0.566E-03 0.277E-02
-.108E+02 -.253E+02 0.209E+02 0.212E+01 0.384E+02 -.422E+02 0.904E+01 -.131E+02 0.218E+02 0.125E-02 -.252E-02 -.286E-02
0.287E+02 0.526E+02 -.133E+03 -.361E+02 -.572E+02 0.141E+03 0.758E+01 0.407E+01 -.780E+01 0.132E-02 -.151E-02 -.621E-03
-.607E+02 -.969E+02 -.117E+03 0.585E+02 0.102E+03 0.145E+03 0.249E+01 -.574E+01 -.282E+02 0.122E-02 0.523E-02 -.197E-02
-.485E+02 0.720E+02 0.221E+03 0.452E+02 -.665E+02 -.248E+03 0.489E+01 -.504E+01 0.257E+02 -.176E-02 0.348E-03 -.118E-03
0.737E+02 -.230E+02 0.121E+03 -.853E+02 0.212E+02 -.144E+03 0.116E+02 0.174E+01 0.227E+02 -.281E-02 0.480E-02 0.222E-02
0.133E+03 -.171E+02 -.566E+02 -.153E+03 0.960E+00 0.619E+02 0.197E+02 0.163E+02 -.528E+01 -.443E-02 0.370E-02 0.132E-02
0.208E+02 0.801E+02 0.140E+03 -.279E+02 -.864E+02 -.165E+03 0.703E+01 0.625E+01 0.247E+02 -.254E-03 0.330E-03 0.120E-02
-.782E+02 -.293E+02 -.867E+02 0.105E+03 0.276E+02 0.947E+02 -.267E+02 0.175E+01 -.799E+01 -.437E-02 -.158E-03 0.348E-02
0.634E+02 -.172E+03 0.284E+02 -.605E+02 0.194E+03 -.393E+02 -.287E+01 -.210E+02 0.110E+02 -.204E-02 0.155E-02 -.120E-02
-.355E+02 -.510E+02 0.389E+02 0.459E+02 0.443E+02 -.437E+02 -.105E+02 0.657E+01 0.442E+01 -.984E-03 0.225E-02 -.868E-03
-.321E+02 -.107E+02 -.317E+02 0.354E+02 0.106E+02 0.593E+02 -.234E+01 0.137E+01 -.321E+02 0.305E-03 -.462E-02 0.373E-02
-.446E+02 -.150E+02 0.834E+02 0.591E+02 0.300E+02 -.922E+02 -.154E+02 -.145E+02 0.112E+02 0.411E-02 -.141E-03 -.326E-02
0.168E+03 -.129E+02 -.101E+02 -.177E+03 0.112E+02 0.208E+02 0.945E+01 0.175E+01 -.105E+02 -.469E-02 0.236E-02 -.279E-02
0.675E+02 0.212E+02 0.207E+03 -.610E+02 -.195E+02 -.236E+03 -.650E+01 -.321E+01 0.280E+02 -.615E-03 -.231E-02 0.753E-03
0.972E+02 0.421E+02 0.885E+02 -.116E+03 -.491E+02 -.111E+03 0.185E+02 0.711E+01 0.221E+02 0.384E-02 0.392E-02 0.399E-02
0.268E+02 -.176E+03 0.133E+03 -.299E+02 0.193E+03 -.156E+03 0.320E+01 -.171E+02 0.235E+02 0.258E-02 -.103E-03 0.143E-02
0.972E+02 0.106E+03 0.915E+02 -.985E+02 -.114E+03 -.929E+02 -.902E+00 0.629E+01 0.185E+01 0.139E-02 -.374E-02 -.543E-03
-.229E+02 0.208E+03 0.128E+03 0.252E+02 -.235E+03 -.140E+03 -.210E+01 0.266E+02 0.120E+02 0.114E-02 -.550E-02 0.261E-03
0.215E+02 0.103E+02 0.135E+03 -.293E+02 -.210E+02 -.150E+03 0.959E+01 0.107E+02 0.164E+02 -.141E-02 -.715E-02 0.109E-02
-.147E+03 -.163E+02 0.173E+03 0.148E+03 0.204E+02 -.194E+03 0.763E+00 -.606E+01 0.192E+02 0.662E-03 -.391E-02 -.101E-02
-.196E+02 -.326E+02 -.107E+03 0.377E+02 0.450E+02 0.121E+03 -.182E+02 -.124E+02 -.144E+02 -.384E-02 -.355E-02 0.117E-02
0.117E+03 0.108E+03 0.174E+02 -.124E+03 -.131E+03 -.215E+02 0.728E+01 0.235E+02 0.401E+01 -.516E-02 0.348E-02 -.302E-04
0.108E+02 0.501E+02 -.141E+03 -.127E+02 -.656E+02 0.161E+03 0.162E+01 0.151E+02 -.203E+02 0.386E-03 0.262E-02 0.730E-03
-.318E+02 -.732E+02 -.107E+03 0.310E+02 0.818E+02 0.123E+03 0.841E+00 -.872E+01 -.154E+02 0.502E-02 -.220E-03 0.284E-02
-.108E+03 -.129E+02 -.159E+03 0.128E+03 0.308E+02 0.172E+03 -.207E+02 -.179E+02 -.124E+02 0.510E-03 -.240E-02 0.613E-03
0.757E+02 0.109E+01 0.802E+02 -.782E+02 0.132E+02 -.102E+03 0.236E+01 -.141E+02 0.223E+02 -.181E-02 -.228E-03 0.247E-02
-.826E+02 0.587E+02 -.220E+03 0.903E+02 -.718E+02 0.240E+03 -.755E+01 0.129E+02 -.200E+02 0.143E-02 -.308E-02 0.964E-03
-.533E+02 -.153E+03 -.179E+02 0.469E+02 0.176E+03 0.128E+02 0.663E+01 -.222E+02 0.501E+01 0.489E-05 0.101E-02 0.352E-03
-.157E+03 -.119E+03 -.188E+02 0.163E+03 0.144E+03 0.375E+02 -.404E+01 -.232E+02 -.169E+02 0.344E-02 0.104E-02 -.247E-02
0.414E+02 0.171E+01 0.107E+03 -.477E+02 0.482E+01 -.143E+03 0.495E+01 -.390E+01 0.349E+02 -.542E-03 0.151E-02 -.269E-02
0.158E+03 -.804E+02 -.960E+02 -.193E+03 0.951E+02 0.970E+02 0.351E+02 -.144E+02 -.951E+00 -.341E-02 0.369E-02 0.179E-02
0.648E+02 -.670E+02 -.375E+02 -.714E+02 0.955E+02 0.495E+02 0.652E+01 -.288E+02 -.120E+02 -.207E-02 0.772E-03 -.330E-02
-.298E+02 0.120E+03 0.110E+03 0.195E+02 -.135E+03 -.135E+03 0.103E+02 0.157E+02 0.250E+02 0.287E-02 -.460E-04 -.552E-03
-.285E+02 -.872E+00 0.487E+02 0.191E+02 0.212E+02 -.436E+02 0.108E+02 -.206E+02 -.510E+01 -.269E-02 -.175E-02 -.283E-04
0.111E+03 0.883E+02 -.383E+02 -.128E+03 -.107E+03 0.282E+02 0.167E+02 0.197E+02 0.106E+02 0.448E-03 -.272E-02 -.272E-02
0.410E+02 -.470E+02 -.425E+02 -.389E+02 0.419E+02 0.493E+02 -.300E+01 0.507E+01 -.544E+01 -.825E-04 -.131E-02 -.335E-02
-.240E+03 -.894E+02 -.123E+03 0.265E+03 0.989E+02 0.136E+03 -.255E+02 -.937E+01 -.133E+02 0.609E-02 0.734E-03 -.141E-02
-.727E+02 -.110E+02 -.267E+02 0.822E+02 0.886E+01 0.442E+02 -.918E+01 0.201E+01 -.178E+02 0.460E-04 0.912E-03 -.255E-02
0.106E+03 0.110E+03 -.805E+02 -.107E+03 -.136E+03 0.104E+03 0.112E+01 0.255E+02 -.241E+02 -.390E-02 -.542E-02 0.230E-02
-.391E+02 -.162E+02 -.564E+02 0.447E+02 0.168E+02 0.632E+02 -.552E+01 -.603E+00 -.645E+01 -.364E-03 0.790E-03 0.622E-03
-.779E+02 0.126E+02 0.295E+02 0.847E+02 -.167E+02 -.319E+02 -.694E+01 0.400E+01 0.233E+01 0.540E-03 0.308E-03 -.516E-03
0.461E+02 0.490E+01 0.453E+02 -.492E+02 -.520E+01 -.523E+02 0.326E+01 0.387E+00 0.731E+01 -.759E-03 -.958E-03 0.290E-03
0.114E+02 -.341E+02 -.203E+02 -.111E+02 0.370E+02 0.220E+02 -.279E+00 -.286E+01 -.173E+01 -.377E-03 -.940E-03 -.108E-03
-.163E+02 0.136E+02 0.141E+01 0.182E+02 -.149E+02 0.176E+01 -.182E+01 0.117E+01 -.302E+01 0.132E-03 -.528E-03 0.535E-03
-.720E+00 -.966E+01 0.382E+02 -.101E+01 0.125E+02 -.453E+02 -.486E+00 -.121E+01 0.370E+01 0.485E-03 -.115E-03 0.511E-03
-----------------------------------------------------------------------------------------------
-.412E+02 0.307E+02 -.151E+02 -.450E-12 -.533E-14 0.227E-12 0.413E+02 -.307E+02 0.152E+02 0.382E-02 0.631E-02 0.658E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78111 4.60398 2.82695 -0.134091 -0.259618 0.140890
8.64887 3.83163 10.13192 0.031952 -0.288310 -0.034943
2.99983 2.31099 2.59490 -0.172794 0.290961 -0.198848
3.76436 10.05023 4.39032 4.020122 2.502454 2.725333
1.81337 6.86626 1.02999 0.076756 -0.121333 -0.061979
5.99739 0.60338 8.56105 0.344134 0.259383 -0.887396
0.23266 2.29666 3.60483 0.748862 1.344380 0.443204
3.75872 5.17366 2.53669 -0.005277 -0.092146 -0.065380
9.84777 6.37559 9.21719 -0.067326 -0.007365 -0.077940
1.15864 1.99787 6.64060 0.072899 0.054972 0.240779
6.11493 1.54506 4.34282 0.400834 -2.647886 2.941459
5.07489 7.49812 4.22234 0.152544 0.615495 -0.025679
6.52035 5.17819 1.35784 0.035787 0.008742 0.104440
1.87658 9.32322 6.73762 -0.389317 0.011620 0.788919
8.81385 -0.15451 3.65063 -7.067448 2.368845 1.634136
2.46216 6.90166 8.35294 -0.082089 0.170775 0.043496
7.25803 7.85126 8.12130 0.030848 0.789545 -0.078876
4.72608 0.62119 0.92300 0.190180 -0.272441 -0.465542
8.79937 1.54258 8.16015 -0.953772 -0.223367 -0.361472
6.25292 4.00963 6.38654 2.984037 -5.940435 -4.319976
5.00878 6.35698 6.82050 -0.912977 1.974068 0.521896
9.19980 9.23522 6.56504 -0.239865 -0.062571 0.934286
3.90256 2.57522 7.86971 -0.306609 -1.208028 -0.293685
7.83931 7.32648 2.80548 -0.847303 -1.612615 0.016884
7.14113 4.45512 2.71184 0.002212 0.110902 -0.203020
9.34971 4.05698 1.38333 0.042727 0.023594 0.030607
9.40210 4.81725 9.09117 0.060924 0.110851 0.001353
8.82473 2.27375 9.62268 0.078771 0.292015 0.283774
3.63451 3.69237 3.20324 -0.040861 -0.046407 0.042272
1.38802 2.56054 2.48042 -0.096173 -0.070205 0.083534
1.50979 0.57243 7.34363 0.023780 -0.197450 -0.105739
3.15575 1.01385 3.53547 -0.617240 0.301169 -0.656080
0.26791 6.71631 0.48591 -0.001759 0.050917 0.056364
7.18059 1.46227 7.74314 0.361440 -0.058158 0.475159
6.44129 9.23057 8.54608 0.169180 -0.548408 0.043481
9.51589 3.63794 3.91310 0.250978 -0.306251 -0.184029
9.55209 1.07738 3.04043 1.666293 0.435271 -1.053787
4.89901 5.12540 1.34890 0.023430 -0.018131 -0.023295
2.30096 5.58562 1.93578 -0.077763 0.102181 -0.033998
0.88196 6.49943 8.13884 -0.002032 -0.003491 0.025120
2.81115 6.84483 9.93317 -0.028392 0.015003 0.043669
2.53564 2.81501 6.95882 0.114095 0.110527 0.067566
0.94782 1.96251 5.03773 -0.136074 -0.106522 -0.398168
4.93230 0.59496 5.48460 1.022603 1.306328 -4.468362
6.62013 2.94848 4.98283 -0.907854 0.454133 2.431853
4.19679 6.27905 3.62210 0.008832 0.049434 0.150241
4.49755 8.89683 3.59345 0.017622 -1.441420 -1.000392
7.07965 4.33129 0.06585 -0.071511 0.043981 -0.040659
7.10552 6.74280 1.41768 0.091084 0.149549 0.091603
2.78365 9.51462 5.45915 -2.188993 -1.410462 0.485487
0.46270 8.59119 6.34165 0.255314 -0.219323 -0.049220
7.10689 0.38575 3.61547 1.788187 0.021759 1.527829
8.46613 8.80280 2.77884 1.839580 -1.962945 -1.529967
2.63094 8.47365 7.89908 -0.041532 -0.023274 -0.074372
3.54378 6.03189 7.49077 0.200623 -0.137000 -0.076828
6.11507 6.69823 7.98924 -0.229882 -0.467681 -0.168440
8.52452 7.34733 9.04568 0.131949 -0.123079 0.080245
5.93394 1.10864 10.10424 -0.106381 0.059650 0.419441
3.74807 1.92614 1.20782 -0.121990 0.183439 0.078020
9.20723 10.17303 7.94021 0.163686 -0.194855 -0.008482
9.86915 2.41354 7.23927 0.254882 0.115204 -0.124268
7.75104 4.20975 6.77041 1.647932 1.456747 1.807990
5.54518 5.23708 5.79241 -1.315392 2.619860 -0.662614
3.50599 3.32781 9.23180 -0.372127 0.233420 0.087246
4.86134 7.65440 5.83418 -0.071931 -0.358245 0.089494
8.00303 8.13979 6.68213 0.082649 -0.089148 0.052853
8.87490 10.11080 5.26125 1.379501 -0.222679 0.003539
4.48223 0.97948 7.98825 -0.369715 0.604982 0.510251
5.20250 3.26874 7.24676 -0.931670 -0.013825 1.358533
9.01002 6.20216 3.17113 0.043773 0.165655 0.040993
6.65825 7.35000 3.93579 0.335579 -0.076863 -0.286229
3.86523 9.56897 0.32716 -0.169343 0.057666 -0.259811
4.15470 3.38278 9.94637 0.077323 -0.046197 0.290848
8.54222 3.72215 6.49000 -0.168675 -0.075774 -0.057933
3.47363 9.54920 9.63671 0.154850 0.090792 0.291733
1.91218 8.11005 1.80766 -0.016843 0.017539 0.028805
5.37836 0.17574 2.12037 0.100993 -0.204336 0.155128
6.05699 1.98696 3.08095 -2.216748 1.584436 -3.333345
-----------------------------------------------------------------------------------
total drift: 0.033998 0.010380 0.022565
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -575.8025814168 eV
energy without entropy= -575.8141892052 energy(sigma->0) = -575.80645068
d Force = 0.1968487E+01[-0.707E+01, 0.110E+02] d Energy = 0.2620210E+00 0.171E+01
d Force = 0.1273028E+03[ 0.115E+03, 0.140E+03] d Ewald = 0.1251654E+03 0.214E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.262021 1 .order -1.968487 -11.010890 7.073916
(g-gl).g = 0.135E+02 g.g = 0.131E+02 gl.gl = 0.518E+02
g(Force) = 0.131E+02 g(Stress)= 0.000E+00 ortho =-0.425E+00
gamma = 0.26156
trial = 0.84678
opt step = 0.39620 (harmonic = 0.51556) maximal distance =0.16493272
next E = -577.941719 (d E = -2.40116)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1604487E+01 (-0.2262199E+02)
number of electron 389.9999979 magnetization
augmentation part 27.8697204 magnetization
free energy = -0.577407067826E+03 energy without entropy= -0.577418676506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.6196412E+00 (-0.7632111E+00)
number of electron 389.9999978 magnetization
augmentation part 27.8814344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
0.8530
free energy = -0.578026709025E+03 energy without entropy= -0.578038319066E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.8817939E-01 (-0.1998622E-01)
number of electron 389.9999978 magnetization
augmentation part 27.8515858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3984
1.0110 1.7859
free energy = -0.577938529634E+03 energy without entropy= -0.577950137468E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4280
total energy-change (2. order) : 0.3636781E-01 (-0.2334389E-01)
number of electron 389.9999978 magnetization
augmentation part 27.8544060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
1.8512 0.9517 0.9517
free energy = -0.577902161825E+03 energy without entropy= -0.577913768722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 5368
total energy-change (2. order) : 0.7085928E-02 (-0.3381473E-02)
number of electron 389.9999978 magnetization
augmentation part 27.8515910 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3490
2.4363 1.0599 1.0599 0.8401
free energy = -0.577895075896E+03 energy without entropy= -0.577906683332E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1258564E-02 (-0.1256188E-02)
number of electron 389.9999978 magnetization
augmentation part 27.8510745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.5204 0.9353 0.9353 1.1144 1.1144
free energy = -0.577893817332E+03 energy without entropy= -0.577905425082E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3548860E-03 (-0.2486713E-03)
number of electron 389.9999978 magnetization
augmentation part 27.8515867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3121
2.5034 1.4680 1.1238 1.1238 0.9546 0.6989
free energy = -0.577893462446E+03 energy without entropy= -0.577905070232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.3417625E-03 (-0.7183339E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8519132 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4164
2.9034 2.1862 1.0598 1.0598 0.9228 0.8915 0.8915
free energy = -0.577893120683E+03 energy without entropy= -0.577904728574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.1571415E-03 (-0.3642803E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8519168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4766
3.1518 2.2191 1.4913 1.1032 1.1032 1.0649 0.8397 0.8397
free energy = -0.577892963542E+03 energy without entropy= -0.577904571512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 10) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.9830175E-05 (-0.3457954E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8518954 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
3.1745 2.2956 1.0941 1.0941 1.3170 1.2331 0.8135 0.8135 0.3870
free energy = -0.577892953712E+03 energy without entropy= -0.577904561679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 11) ---------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.7690483E-05 (-0.5117758E-05)
number of electron 389.9999978 magnetization
augmentation part 27.8518954 magnetization
free energy = -0.577892946021E+03 energy without entropy= -0.577904553984E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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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 486.74247 486.74247 486.74247
Ewald -3401.36165 -3581.80283 -4805.42642 -172.57967 -670.67345 -725.49484
Hartree 4034.25179 4143.58051 3287.92838 -93.70980 -688.13543 -448.36993
E(xc) -1813.60452 -1814.12160 -1814.02461 -0.19831 -0.10241 -0.00397
Local -6316.54414 -6284.23790 -4199.54428 257.27056 1378.49782 1169.76146
n-local -416.20305 -426.15871 -439.80200 -2.28695 9.78603 -8.94236
augment 209.77669 213.02851 213.80211 0.94621 -2.27070 0.49891
Kinetic 7197.66431 7257.42537 7274.16635 12.76601 -38.88393 14.04166
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.2781078 -5.5441875 3.8419843 2.2080656 -11.7820821 1.4909265
in kB -29.0225699 -8.3465956 5.7839836 3.3241716 -17.7375448 2.2445418
external PRESSURE = -10.5283940 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.742E+02 -.157E+02 -.512E+02 0.721E+02 0.148E+02 0.492E+02 0.205E+01 0.818E+00 0.210E+01 -.527E-02 -.450E-02 0.134E-02
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0.366E+02 -.227E+00 0.414E+02 -.362E+02 -.726E+00 -.420E+02 -.468E+00 0.104E+01 0.550E+00 0.442E-02 -.357E-02 0.106E-02
0.433E+02 0.252E+02 0.666E+02 -.427E+02 -.251E+02 -.647E+02 0.416E+00 0.340E+00 -.978E+00 -.182E-02 0.854E-03 0.664E-03
0.169E+02 -.121E+03 -.978E+02 -.156E+02 0.124E+03 0.985E+02 -.128E+01 -.361E+01 -.785E+00 0.279E-02 -.247E-03 -.172E-02
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-----------------------------------------------------------------------------------------------
-.453E+02 0.266E+02 -.162E+02 -.345E-12 0.743E-12 0.284E-13 0.453E+02 -.266E+02 0.163E+02 0.145E-03 -.302E-01 0.159E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78020 4.60258 2.82663 -0.024869 -0.097896 0.085380
8.64863 3.83023 10.13163 0.026169 -0.110299 -0.030419
2.99529 2.31219 2.59404 -0.075151 0.086925 -0.052728
3.83574 10.09647 4.42441 0.997964 0.502495 0.955768
1.81406 6.86609 1.03006 0.018932 -0.035584 -0.029579
6.00175 0.60532 8.55821 0.096637 0.085758 -0.396689
0.23356 2.30047 3.60773 0.304226 0.500255 0.133048
3.75882 5.17253 2.53682 -0.005794 0.033267 -0.028489
9.84741 6.37590 9.21675 -0.035015 -0.012067 -0.034733
1.15765 1.99785 6.64161 0.036689 0.022700 0.090595
6.14431 1.47914 4.47773 -1.497288 -0.345367 -1.373579
5.07465 7.50056 4.22124 0.059797 0.277771 0.021489
6.52000 5.17917 1.35624 0.041278 0.001819 0.066039
1.87425 9.32337 6.74111 -0.107261 0.000406 0.238606
8.62628 -0.06113 3.65868 -2.077469 0.362334 0.524586
2.46188 6.90179 8.35322 -0.026492 0.077671 0.002134
7.25755 7.85359 8.12081 -0.004724 0.307632 -0.035502
4.72462 0.61871 0.91830 0.112300 -0.128289 -0.185388
8.79414 1.54134 8.15857 -0.377774 -0.075490 -0.143888
6.26489 3.90085 6.26598 1.324814 -1.783472 -1.262237
5.00837 6.35910 6.82286 -0.357776 0.839599 0.191144
9.19585 9.23718 6.56325 -0.030569 -0.058319 0.441426
3.90150 2.56934 7.86490 -0.067646 -0.463825 -0.090491
7.83555 7.32220 2.80653 -0.278266 -0.613400 -0.009293
7.13998 4.45302 2.71193 0.006511 0.082376 -0.103794
9.34925 4.05709 1.38389 0.027884 0.008912 0.007182
9.40213 4.81747 9.09066 0.030405 0.048700 0.017131
8.82539 2.27439 9.62357 0.025708 0.130167 0.122497
3.63830 3.69067 3.20121 -0.077652 -0.022100 0.064835
1.38123 2.56161 2.48113 0.131551 -0.051843 0.018339
1.51013 0.57194 7.34338 0.002961 -0.077956 -0.043106
3.16046 1.01053 3.53737 -0.421195 0.322144 -0.470949
0.26768 6.71580 0.48556 0.004267 0.032237 0.034881
7.18197 1.46387 7.74902 0.152861 -0.065858 0.129816
6.44128 9.22881 8.54717 0.080638 -0.216933 0.001983
9.51734 3.63827 3.91326 0.086545 -0.149289 -0.101078
9.54382 1.07095 3.03909 1.293177 0.494333 -0.539112
4.90016 5.12466 1.34840 -0.015139 -0.002513 0.000092
2.30037 5.58542 1.93522 -0.014258 0.036281 0.002504
0.88195 6.49870 8.13899 -0.000313 0.011355 0.009838
2.81148 6.84397 9.93282 -0.019425 0.020208 0.031133
2.53439 2.81562 6.96117 0.091944 0.042436 -0.009580
0.94790 1.96333 5.03650 -0.064074 -0.063214 -0.156751
4.96287 0.63510 5.37415 1.880066 1.074934 -1.293010
6.56127 2.92236 4.99744 0.186861 0.032879 1.573723
4.19879 6.28038 3.62417 -0.048467 -0.034867 0.007307
4.49368 8.89460 3.59255 0.066313 -0.696076 -0.494365
7.07962 4.33100 0.06607 -0.042199 0.027749 -0.009552
7.10687 6.74429 1.41819 0.014691 0.035101 0.035439
2.79444 9.52062 5.45505 -1.303789 -0.805448 0.317698
0.46311 8.59186 6.34157 0.106672 -0.112084 -0.012578
7.11661 0.49414 3.61871 1.111431 -1.785204 1.634205
8.45739 8.82493 2.78748 1.140561 -1.654430 -0.960053
2.63091 8.47413 7.89873 -0.019772 -0.022867 -0.022781
3.54429 6.03132 7.49018 0.066352 -0.053619 -0.016694
6.11423 6.69732 7.98902 -0.085036 -0.178313 -0.070021
8.52459 7.34691 9.04607 0.070554 -0.051098 0.035187
5.93349 1.10908 10.10415 -0.054564 0.025663 0.231731
3.75024 1.92855 1.20970 -0.082251 0.055980 0.009551
9.20807 10.17209 7.93951 0.064782 -0.077971 0.000866
9.86949 2.41410 7.23948 0.120808 0.040393 -0.065832
7.74029 4.20018 6.75565 1.147302 0.975504 1.295145
5.54905 5.22719 5.78880 -0.688327 1.501221 -0.056635
3.50692 3.32858 9.23049 -0.196653 0.105585 0.098129
4.86132 7.65367 5.83402 -0.034576 -0.164133 0.038228
8.00282 8.13855 6.68251 0.051641 -0.007578 0.012473
8.86916 10.10786 5.24935 0.869544 -0.135961 0.549529
4.47971 0.98077 7.98902 -0.135229 0.287074 0.220699
5.20689 3.27305 7.24626 -0.684476 -0.112790 0.844484
9.00948 6.20377 3.17070 0.027170 0.037890 0.024053
6.65899 7.34973 3.93552 0.163578 -0.024380 -0.143669
3.86411 9.56745 0.32564 -0.044651 0.080189 -0.082382
4.15963 3.38478 9.94760 -0.062340 -0.057646 0.105879
8.54299 3.71999 6.48950 -0.121252 0.022116 -0.011064
3.47530 9.54842 9.63930 0.046157 0.059665 0.094496
1.91231 8.11012 1.80737 -0.010451 0.002667 0.016562
5.37846 0.18086 2.12342 0.046507 -0.188392 0.022676
6.17461 1.89744 3.14029 -2.942069 1.844179 -2.022485
-----------------------------------------------------------------------------------
total drift: 0.051772 0.009821 0.048072
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -577.8929460211 eV
energy without entropy= -577.9045539842 energy(sigma->0) = -577.89681534
d Force = 0.1888262E+01[ 0.124E-01, 0.376E+01] d Energy = 0.2090365E+01-0.202E+00
d Force =-0.6374045E+02[-0.665E+02,-0.610E+02] d Ewald =-0.6348048E+02-0.260E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.5478712E+00 (-0.3655036E+02)
number of electron 390.0000006 magnetization
augmentation part 27.8173569 magnetization
free energy = -0.578440824862E+03 energy without entropy= -0.578452489159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.7138371E+00 (-0.9710227E+00)
number of electron 390.0000009 magnetization
augmentation part 27.8935303 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9393
0.9393
free energy = -0.579154661951E+03 energy without entropy= -0.579166386735E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1413389E+00 (-0.2677824E-01)
number of electron 390.0000008 magnetization
augmentation part 27.8419741 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4081
1.0142 1.8019
free energy = -0.579013323015E+03 energy without entropy= -0.579025869390E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.5050400E-01 (-0.2698560E-01)
number of electron 390.0000008 magnetization
augmentation part 27.8175745 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
1.8914 0.9205 0.9205
free energy = -0.578962819014E+03 energy without entropy= -0.578985641501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2818934E-02 (-0.7339740E-02)
number of electron 390.0000008 magnetization
augmentation part 27.8201709 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.0249 0.8743 0.8743 0.4369
free energy = -0.578960000080E+03 energy without entropy= -0.578985689820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1940446E-02 (-0.1279843E-02)
number of electron 390.0000008 magnetization
augmentation part 27.8166462 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
2.0232 1.0174 1.0174 0.6782 0.6782
free energy = -0.578958059634E+03 energy without entropy= -0.578982143954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 5408
total energy-change (2. order) :-0.8611883E-03 (-0.1077793E-02)
number of electron 390.0000008 magnetization
augmentation part 27.8256583 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1311
2.2107 1.4009 1.0276 0.8645 0.8645 0.4185
free energy = -0.578958920823E+03 energy without entropy= -0.578985186205E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 8) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2489254E-02 (-0.3100616E-03)
number of electron 390.0000008 magnetization
augmentation part 27.8263740 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
2.5619 1.3239 1.3239 0.7522 0.7522 0.6795 0.6795
free energy = -0.578956431568E+03 energy without entropy= -0.578981780587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 9) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.9806311E-03 (-0.2901506E-03)
number of electron 390.0000008 magnetization
augmentation part 27.8234360 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2105
2.7323 1.5285 1.5285 0.9124 0.9124 0.7106 0.7106 0.6486
free energy = -0.578955450937E+03 energy without entropy= -0.578979573767E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 10) ---------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.8725189E-04 (-0.9614674E-04)
number of electron 390.0000008 magnetization
augmentation part 27.8238595 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
2.9021 1.6502 1.6502 0.9719 0.9719 0.8017 0.8017 0.6708 0.6708
free energy = -0.578955538189E+03 energy without entropy= -0.578980110275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 11) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.1400611E-03 (-0.5717750E-04)
number of electron 390.0000008 magnetization
augmentation part 27.8228593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2504
2.8366 2.2570 1.4438 1.4438 0.7896 0.7896 0.9691 0.6369 0.6369 0.7013
free energy = -0.578955398128E+03 energy without entropy= -0.578979526411E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 12) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.3265588E-05 (-0.9743087E-05)
number of electron 390.0000008 magnetization
augmentation part 27.8228593 magnetization
free energy = -0.578955394862E+03 energy without entropy= -0.578979591528E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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26 -73.5821 27 -73.4379 28 -73.9288 29 -73.7306 30 -73.4808
31 -73.6995 32 -74.1088 33 -73.4889 34 -73.8742 35 -73.8261
36 -73.9259 37 -73.8048 38 -73.8534 39 -73.5545 40 -73.5718
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71 -73.6366 72 -73.1310 73 -36.9741 74 -37.4616 75 -37.2647
76 -33.4907 77 -33.5003 78 -33.6829
E-fermi : 0.6007 XC(G=0): -8.4212 alpha+bet : -8.9420
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
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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 486.74247 486.74247 486.74247
Ewald -3369.76184 -3652.10710 -4823.61347 -175.01952 -653.84011 -709.77285
Hartree 4049.69318 4102.87436 3259.88400 -92.84290 -663.46411 -445.31376
E(xc) -1812.72974 -1813.06242 -1813.09199 -0.14069 -0.05487 0.01605
Local -6361.74238 -6176.33185 -4152.31918 257.85307 1336.55032 1151.86974
n-local -415.66791 -429.72720 -439.67384 -2.78024 9.02346 -8.63433
augment 209.66981 213.17700 213.59283 0.95579 -2.30995 0.45169
Kinetic 7192.46476 7253.62848 7268.40761 14.10331 -39.55934 12.52158
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.3316449 -14.8062650 -0.0715766 2.1288250 -13.6545959 1.1381166
in kB -32.1141038 -22.2903547 -0.1077563 3.2048774 -20.5565540 1.7133979
external PRESSURE = -18.1707383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 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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0.113E+02 -.344E+02 -.205E+02 -.111E+02 0.372E+02 0.222E+02 -.248E+00 -.286E+01 -.174E+01 0.168E-02 0.157E-02 0.633E-03
-.168E+02 0.135E+02 0.135E+01 0.186E+02 -.148E+02 0.159E+01 -.172E+01 0.117E+01 -.291E+01 -.299E-03 0.896E-03 0.149E-03
-.279E+01 -.903E+01 0.364E+02 0.144E+01 0.110E+02 -.407E+02 -.320E+00 -.125E+01 0.331E+01 -.376E-03 -.910E-03 0.804E-03
-----------------------------------------------------------------------------------------------
-.387E+02 0.116E+02 -.193E+02 0.169E-12 0.504E-12 -.696E-12 0.388E+02 -.116E+02 0.194E+02 -.494E-01 -.862E-03 -.267E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77975 4.59971 2.82991 0.248195 0.117507 -0.035826
8.64971 3.82691 10.13066 0.026875 0.230172 0.019814
2.99484 2.31476 2.59255 -0.386047 0.687725 -0.593120
3.83619 10.09150 4.44212 0.113426 0.227375 0.935381
1.81440 6.86488 1.02895 -0.071126 0.035771 0.021769
6.00308 0.60747 8.54516 -0.039990 -0.010549 0.229895
0.24421 2.31681 3.61112 0.531346 0.323801 0.038258
3.75856 5.17432 2.53572 -0.068942 0.095070 0.015538
9.84631 6.37530 9.21570 0.092156 0.016325 0.068574
1.15949 1.99869 6.64441 0.038354 0.041491 -0.151003
6.07485 1.49976 4.35959 1.759036 0.077399 0.175516
5.07695 7.50947 4.22258 0.319923 -0.942402 0.165117
6.52168 5.17874 1.35946 -0.140957 0.165326 -0.315086
1.87151 9.32331 6.74806 -1.135503 -0.374700 1.276889
8.64500 -0.09498 3.67377 0.338959 0.245717 -0.719220
2.46105 6.90456 8.35316 0.019976 -0.165851 0.003809
7.25762 7.86365 8.11976 0.017759 -0.548294 -0.006497
4.72946 0.61528 0.91390 -0.315222 0.024967 -0.183201
8.78299 1.53921 8.15411 0.388163 0.141471 0.088729
6.30721 3.89058 6.28067 -1.090709 0.842473 0.206395
4.99551 6.38868 6.82865 -0.194897 0.171011 0.672430
9.19672 9.23407 6.58026 0.454010 -0.440762 0.361165
3.89957 2.55537 7.86402 -0.909813 0.176097 0.731484
7.82729 7.30196 2.80566 -0.014142 -0.810772 -0.091590
7.14080 4.45709 2.70810 -0.042514 -0.148931 0.136420
9.35050 4.05736 1.38387 -0.055344 0.009902 0.072261
9.40322 4.81914 9.09154 0.000063 -0.069329 0.093478
8.82600 2.27882 9.62759 -0.016305 -0.230663 -0.230060
3.63356 3.69072 3.20460 0.088644 0.001437 0.078219
1.38946 2.55918 2.48144 0.106484 0.219362 -0.085723
1.51007 0.56934 7.34193 0.004670 0.140921 0.061063
3.14271 1.02397 3.51922 0.607920 -1.435210 1.110301
0.26795 6.71723 0.48701 -0.015729 0.000092 -0.045231
7.18686 1.46066 7.75079 -0.172728 -0.000022 0.018777
6.44423 9.22178 8.54670 -0.197063 0.437298 0.074807
9.51977 3.63266 3.90949 -0.129934 0.213801 0.023306
9.59520 1.09223 3.02009 -0.702599 -1.700957 0.165712
4.89903 5.12494 1.34866 0.099267 -0.053707 0.017760
2.30015 5.58685 1.93560 0.003926 -0.036840 0.021454
0.88194 6.49948 8.13927 0.003987 0.019559 0.015548
2.81060 6.84514 9.93413 0.025914 0.042981 -0.047223
2.53838 2.81686 6.95963 -0.106587 -0.099816 -0.112590
0.94552 1.96061 5.03140 0.177691 -0.024769 0.391600
5.01609 0.65411 5.38263 0.328006 0.536786 -2.322343
6.59776 2.93673 5.04752 -0.362427 -2.750266 -1.124351
4.19601 6.27843 3.62339 0.131872 0.250282 0.118301
4.49805 8.87031 3.57496 -0.684168 0.987038 0.056144
7.07809 4.33216 0.06561 0.018615 -0.013694 0.051731
7.10672 6.74482 1.41923 -0.185981 -0.243680 -0.169386
2.74141 9.48820 5.46872 1.230182 0.239699 -2.211596
0.46680 8.58743 6.34115 -0.121625 -0.134525 0.209779
7.15228 0.37434 3.67673 -2.846298 1.627540 1.266255
8.50343 8.75338 2.74808 1.487607 0.898249 0.165472
2.63020 8.47306 7.89807 0.096588 0.038697 0.120760
3.54645 6.02965 7.48987 -0.374848 0.164692 0.244147
6.11155 6.69127 7.98657 0.302311 0.324840 0.197931
8.52713 7.34526 9.04716 -0.139645 0.102877 -0.081956
5.93172 1.10979 10.11265 0.178770 -0.096990 -0.377039
3.74614 1.92938 1.20910 0.238542 -0.171487 0.001550
9.21001 10.16972 7.93989 -0.019446 0.174809 0.326681
9.87373 2.41530 7.23697 -0.147350 -0.105324 0.116732
7.78759 4.24061 6.81036 -0.207643 0.766387 0.894810
5.52197 5.28697 5.78855 1.056496 -1.802001 0.337086
3.49927 3.33205 9.23473 -0.187703 -0.167379 -0.138985
4.86007 7.64804 5.83550 -0.219976 0.994902 -0.484042
8.00481 8.13890 6.68277 -0.066429 -0.054266 0.036828
8.90379 10.10438 5.27541 0.769606 0.151448 -0.463672
4.47604 0.99060 7.99669 0.090405 -0.419743 0.183164
5.17969 3.26676 7.27734 1.651431 1.150058 -0.880652
9.01074 6.20434 3.17179 0.048548 -0.541157 0.067412
6.66459 7.34898 3.93041 -0.297741 0.032560 0.162800
3.86304 9.57115 0.32340 0.075871 0.049272 0.152173
4.15487 3.38167 9.95085 -0.106382 -0.056417 0.016726
8.53817 3.72188 6.48935 0.304521 -0.112018 -0.085757
3.47615 9.55099 9.64144 -0.051584 0.040181 -0.104253
1.91186 8.11018 1.80812 -0.003138 -0.024273 0.000611
5.38011 0.17140 2.12271 0.030716 -0.172225 0.020417
6.00793 2.00989 3.03655 -1.678296 0.723647 -0.978579
-----------------------------------------------------------------------------------
total drift: 0.040056 0.024407 0.054044
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -578.9553948624 eV
energy without entropy= -578.9795915280 energy(sigma->0) = -578.96346042
d Force = 0.1112342E+01[-0.444E+00, 0.267E+01] d Energy = 0.1062449E+01 0.499E-01
d Force = 0.5684652E+02[ 0.504E+02, 0.632E+02] d Ewald = 0.5689166E+02-0.451E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -1.062449 1 .order -1.112342 -2.668840 0.444156
(g-gl).g = 0.394E+01 g.g = 0.354E+01 gl.gl = 0.131E+02
g(Force) = 0.354E+01 g(Stress)= 0.000E+00 ortho =-0.276E-01
gamma = 0.30016
trial = 0.75666
opt step = 0.63916 (harmonic = 0.64870) maximal distance =0.09498023
next E = -578.990069 (d E = -1.09712)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.2893913E-01 (-0.8905451E+00)
number of electron 390.0000046 magnetization
augmentation part 27.8324375 magnetization
free energy = -0.578984337254E+03 energy without entropy= -0.579010274227E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) :-0.1389153E-01 (-0.2189354E-01)
number of electron 390.0000046 magnetization
augmentation part 27.8279512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
0.8845
free energy = -0.578998228786E+03 energy without entropy= -0.579022182388E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2634739E-02 (-0.1357517E-02)
number of electron 390.0000046 magnetization
augmentation part 27.8319178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8396
0.9430 0.7362
free energy = -0.578995594047E+03 energy without entropy= -0.579021614695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1700285E-02 (-0.4482429E-03)
number of electron 390.0000046 magnetization
augmentation part 27.8298297 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1037
1.7800 0.8688 0.6623
free energy = -0.578993893763E+03 energy without entropy= -0.579019151512E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2422462E-03 (-0.2364246E-03)
number of electron 390.0000046 magnetization
augmentation part 27.8288002 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1249
2.0514 1.0102 0.7190 0.7190
free energy = -0.578993651517E+03 energy without entropy= -0.579018169646E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.5340567E-04 (-0.1304908E-03)
number of electron 390.0000046 magnetization
augmentation part 27.8304650 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1668
2.2023 1.1869 1.1869 0.6289 0.6289
free energy = -0.578993598111E+03 energy without entropy= -0.579018998563E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.7808720E-04 (-0.2412195E-04)
number of electron 390.0000046 magnetization
augmentation part 27.8297443 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1898
2.4001 1.2844 1.2844 0.9053 0.6323 0.6323
free energy = -0.578993520024E+03 energy without entropy= -0.579018484864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 3432
total energy-change (2. order) : 0.2538298E-05 (-0.2834913E-05)
number of electron 390.0000046 magnetization
augmentation part 27.8297443 magnetization
free energy = -0.578993517485E+03 energy without entropy= -0.579018568685E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -73.6936 32 -74.0848 33 -73.5015 34 -73.8396 35 -73.8046
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71 -73.6493 72 -73.1170 73 -36.9011 74 -37.4577 75 -37.2433
76 -33.5006 77 -33.4861 78 -33.6342
E-fermi : 0.6868 XC(G=0): -8.4203 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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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 486.74247 486.74247 486.74247
Ewald -3374.45977 -3641.28846 -4821.74178 -174.62863 -656.04412 -712.42237
Hartree 4046.82698 4108.99101 3264.14689 -93.12827 -667.08753 -446.12951
E(xc) -1812.86351 -1813.21532 -1813.23153 -0.14759 -0.06557 0.01176
Local -6354.19778 -6193.00139 -4158.76910 257.70841 1342.50895 1155.56358
n-local -415.85588 -429.44605 -439.87870 -2.70961 9.25238 -8.67314
augment 209.69549 213.20614 213.66458 0.97085 -2.32890 0.44282
Kinetic 7192.92094 7254.14455 7269.33317 14.09370 -39.76217 12.51656
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.1910612 -13.8670521 0.2660044 2.1588649 -13.5269660 1.3097156
in kB -31.9024596 -20.8764000 0.4004610 3.2501016 -20.3644114 1.9717346
external PRESSURE = -17.4594662 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.133E+03 -.174E+02 -.571E+02 -.152E+03 0.137E+01 0.625E+02 0.198E+02 0.160E+02 -.531E+01 -.119E-01 0.101E-01 0.903E-02
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0.286E+02 -.175E+03 0.136E+03 -.317E+02 0.193E+03 -.160E+03 0.291E+01 -.177E+02 0.241E+02 0.119E-01 0.441E-02 0.535E-02
0.828E+02 0.101E+03 0.108E+03 -.847E+02 -.110E+03 -.116E+03 0.283E+01 0.881E+01 0.625E+01 0.387E-03 -.426E-02 -.131E-01
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0.349E+02 0.424E+01 0.142E+03 -.519E+02 -.112E+02 -.156E+03 0.147E+02 0.815E+01 0.155E+02 0.494E-02 0.180E-01 -.743E-02
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0.118E+03 0.109E+03 0.160E+02 -.125E+03 -.134E+03 -.198E+02 0.691E+01 0.249E+02 0.405E+01 -.404E-02 0.131E-01 -.810E-02
0.821E+01 0.517E+02 -.142E+03 -.864E+01 -.685E+02 0.162E+03 0.667E+00 0.170E+02 -.198E+02 0.134E-01 0.384E-02 -.182E-02
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0.735E+02 0.317E+01 0.808E+02 -.759E+02 0.110E+02 -.103E+03 0.255E+01 -.143E+02 0.227E+02 0.228E-02 -.729E-02 0.215E-01
-.834E+02 0.567E+02 -.222E+03 0.919E+02 -.692E+02 0.243E+03 -.852E+01 0.127E+02 -.203E+02 -.102E-02 -.791E-02 -.162E-02
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0.315E+02 0.212E+02 0.934E+02 -.346E+02 -.193E+02 -.123E+03 0.395E+01 -.326E+01 0.304E+02 0.164E-01 -.197E-02 -.950E-02
0.157E+03 -.802E+02 -.951E+02 -.192E+03 0.952E+02 0.952E+02 0.346E+02 -.151E+02 -.311E+00 0.405E-03 0.850E-02 0.129E-02
0.665E+02 -.743E+02 -.353E+02 -.732E+02 0.102E+03 0.461E+02 0.648E+01 -.267E+02 -.112E+02 0.669E-02 -.600E-03 -.826E-02
-.289E+02 0.122E+03 0.111E+03 0.189E+02 -.138E+03 -.136E+03 0.987E+01 0.166E+02 0.253E+02 0.715E-02 -.459E-02 -.976E-02
-.405E+02 0.357E+01 0.563E+02 0.373E+02 0.149E+02 -.522E+02 0.393E+01 -.184E+02 -.436E+01 -.495E-02 -.530E-02 -.157E-01
0.110E+03 0.954E+02 -.336E+02 -.126E+03 -.115E+03 0.257E+02 0.169E+02 0.191E+02 0.812E+01 0.870E-02 -.123E-01 -.820E-02
0.309E+02 -.646E+02 -.407E+02 -.258E+02 0.677E+02 0.482E+02 -.380E+01 -.208E+01 -.824E+01 0.215E-01 0.815E-02 -.214E-01
-.241E+03 -.865E+02 -.124E+03 0.267E+03 0.965E+02 0.138E+03 -.263E+02 -.104E+02 -.131E+02 0.357E-02 0.659E-02 0.273E-02
-.710E+02 -.120E+02 -.291E+02 0.798E+02 0.964E+01 0.471E+02 -.907E+01 0.236E+01 -.179E+02 0.122E-01 0.173E-02 -.208E-03
0.106E+03 0.110E+03 -.816E+02 -.107E+03 -.136E+03 0.106E+03 0.177E+01 0.257E+02 -.243E+02 -.152E-02 -.141E-01 0.875E-02
-.390E+02 -.159E+02 -.557E+02 0.443E+02 0.164E+02 0.620E+02 -.542E+01 -.566E+00 -.629E+01 0.613E-02 0.225E-02 0.690E-02
-.759E+02 0.145E+02 0.321E+02 0.829E+02 -.189E+02 -.348E+02 -.681E+01 0.427E+01 0.261E+01 -.774E-03 0.177E-02 -.104E-02
0.463E+02 0.505E+01 0.465E+02 -.497E+02 -.540E+01 -.542E+02 0.337E+01 0.403E+00 0.756E+01 -.118E-02 -.267E-02 0.635E-03
0.114E+02 -.343E+02 -.205E+02 -.111E+02 0.372E+02 0.222E+02 -.251E+00 -.286E+01 -.174E+01 -.251E-02 -.784E-03 0.106E-02
-.167E+02 0.135E+02 0.148E+01 0.184E+02 -.149E+02 0.147E+01 -.172E+01 0.116E+01 -.292E+01 0.288E-02 -.846E-03 0.246E-02
-.213E+01 -.963E+01 0.374E+02 0.711E+00 0.117E+02 -.419E+02 -.387E+00 -.119E+01 0.332E+01 0.366E-02 -.185E-02 0.353E-02
-----------------------------------------------------------------------------------------------
-.398E+02 0.138E+02 -.178E+02 -.385E-12 -.107E-13 0.121E-12 0.397E+02 -.137E+02 0.180E+02 0.812E-01 0.121E-01 -.814E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77982 4.60016 2.82940 0.219610 0.088768 -0.025678
8.64954 3.82742 10.13081 0.029570 0.178985 0.003524
2.99491 2.31436 2.59278 -0.340289 0.590596 -0.550553
3.83612 10.09227 4.43937 0.204265 0.255673 0.945876
1.81435 6.86507 1.02912 -0.053170 0.020682 0.003567
6.00287 0.60714 8.54719 -0.057249 0.018784 0.123036
0.24255 2.31427 3.61060 0.515097 0.362652 0.059654
3.75860 5.17404 2.53589 -0.064158 0.093567 -0.011318
9.84649 6.37539 9.21586 0.081934 0.010714 0.050582
1.15920 1.99856 6.64397 0.067873 0.058311 -0.094249
6.08563 1.49656 4.37794 1.301415 0.036149 0.040488
5.07660 7.50808 4.22237 0.269639 -0.766928 0.146594
6.52142 5.17881 1.35896 -0.128027 0.142129 -0.275042
1.87194 9.32331 6.74698 -0.965392 -0.312225 1.119368
8.64209 -0.08972 3.67143 0.049281 0.256998 -0.569238
2.46118 6.90413 8.35317 0.019765 -0.148710 0.007565
7.25760 7.86209 8.11992 0.008304 -0.419128 -0.002524
4.72871 0.61581 0.91458 -0.286431 0.032889 -0.221314
8.78472 1.53954 8.15480 0.269861 0.114449 0.056530
6.30064 3.89218 6.27839 -0.839169 0.500614 0.040603
4.99751 6.38409 6.82775 -0.236691 0.260981 0.603500
9.19659 9.23455 6.57762 0.386762 -0.395977 0.410002
3.89987 2.55754 7.86416 -0.807668 0.173127 0.768427
7.82857 7.30511 2.80580 -0.055914 -0.803989 -0.088918
7.14067 4.45646 2.70869 -0.037751 -0.122370 0.107354
9.35031 4.05732 1.38387 -0.044522 0.009128 0.070565
9.40305 4.81888 9.09140 -0.000066 -0.053888 0.080802
8.82590 2.27813 9.62697 -0.011541 -0.175941 -0.174998
3.63429 3.69071 3.20407 0.071420 -0.013399 0.085034
1.38818 2.55956 2.48139 0.105574 0.172511 -0.062142
1.51008 0.56974 7.34215 -0.000054 0.095279 0.038118
3.14546 1.02188 3.52204 0.474201 -1.178014 0.888856
0.26791 6.71701 0.48679 -0.016039 0.005614 -0.030174
7.18610 1.46116 7.75052 -0.109869 -0.009590 0.033603
6.44377 9.22287 8.54677 -0.147957 0.330644 0.063137
9.51939 3.63353 3.91008 -0.100674 0.152753 0.005344
9.58722 1.08893 3.02304 -0.451690 -1.412101 0.080804
4.89920 5.12490 1.34862 0.088866 -0.043548 0.027084
2.30018 5.58663 1.93554 0.004498 -0.027623 0.025839
0.88194 6.49936 8.13923 -0.001773 0.021416 0.014263
2.81074 6.84496 9.93393 0.016923 0.045358 -0.030276
2.53776 2.81667 6.95987 -0.104488 -0.089578 -0.132675
0.94589 1.96103 5.03219 0.131630 -0.034699 0.291609
5.00783 0.65116 5.38131 0.571250 0.627570 -2.197598
6.59209 2.93450 5.03974 -0.285178 -2.419300 -0.778691
4.19644 6.27874 3.62352 0.108988 0.212981 0.105385
4.49737 8.87408 3.57769 -0.567473 0.745443 -0.018884
7.07833 4.33198 0.06569 0.012475 -0.007246 0.048864
7.10675 6.74474 1.41907 -0.150417 -0.195685 -0.130045
2.74964 9.49323 5.46660 0.858519 0.093877 -1.831209
0.46623 8.58812 6.34122 -0.093733 -0.126586 0.166084
7.14674 0.39294 3.66772 -2.329699 1.208328 1.337796
8.49628 8.76449 2.75420 1.429510 0.565666 0.025547
2.63031 8.47322 7.89817 0.076696 0.035533 0.092811
3.54612 6.02991 7.48992 -0.300874 0.142944 0.194958
6.11196 6.69221 7.98695 0.248609 0.251750 0.153829
8.52674 7.34551 9.04699 -0.111010 0.081865 -0.065773
5.93200 1.10968 10.11133 0.147560 -0.089214 -0.266611
3.74678 1.92925 1.20919 0.201786 -0.159785 0.049115
9.20971 10.17009 7.93983 -0.006572 0.130314 0.267130
9.87307 2.41511 7.23736 -0.115810 -0.085796 0.086725
7.78024 4.23433 6.80187 -0.026953 0.802274 0.946983
5.52618 5.27769 5.78859 0.835190 -1.371794 0.299432
3.50046 3.33151 9.23407 -0.158567 -0.169382 -0.169924
4.86026 7.64892 5.83527 -0.186395 0.813682 -0.407561
8.00450 8.13884 6.68273 -0.045054 -0.040945 0.023750
8.89841 10.10492 5.27136 0.758587 0.114830 -0.343813
4.47661 0.98907 7.99550 0.090582 -0.344334 0.180629
5.18391 3.26773 7.27251 1.365071 0.978163 -0.703294
9.01054 6.20425 3.17162 0.040587 -0.445986 0.060686
6.66372 7.34910 3.93121 -0.222857 0.030816 0.113888
3.86321 9.57057 0.32374 0.065231 0.054886 0.126997
4.15561 3.38215 9.95034 -0.126025 -0.063352 -0.006248
8.53892 3.72159 6.48937 0.265954 -0.102778 -0.077764
3.47601 9.55059 9.64111 -0.034456 0.045705 -0.073880
1.91193 8.11017 1.80801 -0.004010 -0.019420 0.004213
5.37985 0.17287 2.12282 0.037583 -0.173236 0.027923
6.03381 1.99242 3.05266 -1.805005 0.857149 -1.164079
-----------------------------------------------------------------------------------
total drift: 0.031113 0.018064 0.054978
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -578.9935174855 eV
energy without entropy= -579.0185686854 energy(sigma->0) = -579.00186789
d Force = 0.3805129E-01[ 0.713E-02, 0.690E-01] d Energy = 0.3812262E-01-0.713E-04
d Force =-0.7992019E+01[-0.815E+01,-0.783E+01] d Ewald =-0.7992323E+01 0.304E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3851200E+00 (-0.2653941E+02)
number of electron 389.9999995 magnetization
augmentation part 27.7845812 magnetization
free energy = -0.579378640021E+03 energy without entropy= -0.579406898977E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.5003935E+00 (-0.6722063E+00)
number of electron 389.9999994 magnetization
augmentation part 27.8514607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
0.9067
free energy = -0.579879033550E+03 energy without entropy= -0.579908901897E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.7947483E-01 (-0.1972343E-01)
number of electron 389.9999994 magnetization
augmentation part 27.8147725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3366
1.0507 1.6226
free energy = -0.579799558718E+03 energy without entropy= -0.579829623346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.3387940E-01 (-0.1283038E-01)
number of electron 389.9999994 magnetization
augmentation part 27.7987307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2870
2.0036 0.9287 0.9287
free energy = -0.579765679314E+03 energy without entropy= -0.579795723490E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.7419921E-03 (-0.2781355E-02)
number of electron 389.9999994 magnetization
augmentation part 27.8020354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
2.2366 0.9952 0.9952 0.7914
free energy = -0.579764937322E+03 energy without entropy= -0.579794534067E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.8506092E-03 (-0.7836023E-03)
number of electron 389.9999994 magnetization
augmentation part 27.8016485 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2934
2.2987 1.1202 1.1202 0.9638 0.9638
free energy = -0.579764086712E+03 energy without entropy= -0.579792500727E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 7) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.8030213E-03 (-0.9966015E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8039329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
2.5377 1.4649 1.2596 0.9926 0.9926 0.8081
free energy = -0.579763283691E+03 energy without entropy= -0.579789703428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 8) ---------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) : 0.9577615E-03 (-0.9986149E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8032573 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
2.5381 1.3686 1.3686 0.9876 0.9876 0.7967 0.2456
free energy = -0.579762325930E+03 energy without entropy= -0.579784934650E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 9) ---------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) :-0.1892529E-03 (-0.6404377E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8036271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0804
2.4957 1.4682 1.2636 0.9966 0.9966 0.7483 0.4920 0.1822
free energy = -0.579762515182E+03 energy without entropy= -0.579785779101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 10) ---------------------------------------
eigenvalue-minimisations : 3600
total energy-change (2. order) :-0.2821944E-05 (-0.3295128E-05)
number of electron 389.9999994 magnetization
augmentation part 27.8036271 magnetization
free energy = -0.579762518004E+03 energy without entropy= -0.579785923094E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.9349 2 -87.8812 3 -87.7929 4 -87.6429 5 -87.2709
6 -87.9990 7 -88.0423 8 -87.9180 9 -87.9179 10 -88.1797
11 -87.1882 12 -87.6705 13 -87.9603 14 -87.8301 15 -87.8911
16 -87.9294 17 -88.1167 18 -86.8135 19 -88.3333 20 -87.3173
21 -87.7688 22 -87.8287 23 -87.6339 24 -87.9970 25 -73.5732
26 -73.6528 27 -73.4991 28 -73.8999 29 -73.7818 30 -73.7371
31 -73.8735 32 -73.5770 33 -73.5740 34 -73.7376 35 -73.7542
36 -74.0629 37 -73.7082 38 -73.9428 39 -73.6544 40 -73.7055
41 -73.5244 42 -73.8083 43 -73.9156 44 -73.5498 45 -73.3164
46 -73.7153 47 -73.2928 48 -73.6706 49 -73.7888 50 -73.6978
51 -73.7886 52 -73.1096 53 -73.7892 54 -74.0257 55 -73.9525
56 -73.8189 57 -73.7775 58 -73.2820 59 -73.5031 60 -73.8378
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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 486.74247 486.74247 486.74247
Ewald -3336.95942 -3675.60911 -4877.01850 -162.47590 -626.42136 -700.84488
Hartree 4056.20493 4088.58461 3227.79932 -90.76199 -650.36518 -441.24585
E(xc) -1811.98369 -1812.21317 -1812.22505 -0.14400 -0.10253 0.01183
Local -6399.37243 -6139.21996 -4068.63303 244.88644 1299.16309 1138.88015
n-local -414.50151 -431.22526 -442.15691 -2.35776 10.59858 -7.98093
augment 209.60022 213.24779 213.78196 0.86182 -2.59398 0.37062
Kinetic 7187.24779 7249.24073 7265.78522 13.69813 -43.33678 11.47893
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.0216479 -20.4519056 -5.9245175 3.7067312 -13.0581639 0.6698595
in kB -34.6583488 -30.7896847 -8.9191701 5.5803644 -19.6586448 1.0084519
external PRESSURE = -24.7890679 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.420E+02 0.870E+02 0.216E+03 0.446E+02 -.876E+02 -.242E+03 -.274E+01 0.273E+00 0.258E+02 0.850E-01 0.372E-01 -.406E-01
0.743E+02 -.219E+02 0.120E+03 -.860E+02 0.200E+02 -.142E+03 0.116E+02 0.188E+01 0.227E+02 -.612E-01 -.139E-01 -.124E+00
0.132E+03 -.170E+02 -.571E+02 -.152E+03 0.120E+01 0.626E+02 0.199E+02 0.158E+02 -.539E+01 -.374E-02 -.367E-01 -.828E-01
0.192E+02 0.809E+02 0.140E+03 -.263E+02 -.873E+02 -.165E+03 0.714E+01 0.645E+01 0.247E+02 0.441E-01 -.612E-01 0.259E-01
-.800E+02 -.296E+02 -.868E+02 0.107E+03 0.281E+02 0.949E+02 -.266E+02 0.162E+01 -.812E+01 0.745E-03 -.869E-01 -.527E-01
0.589E+02 -.171E+03 0.320E+02 -.556E+02 0.193E+03 -.438E+02 -.332E+01 -.223E+02 0.116E+02 0.413E-01 0.771E-01 0.155E+00
-.358E+02 -.483E+02 0.372E+02 0.455E+02 0.394E+02 -.415E+02 -.961E+01 0.896E+01 0.431E+01 0.417E-01 0.731E-01 0.682E-01
-.400E+01 0.116E+01 -.587E+02 0.705E+01 -.247E+01 0.909E+02 -.353E+01 0.141E+01 -.336E+02 -.758E-01 0.230E-01 0.138E+00
-.559E+02 -.218E+02 0.917E+02 0.713E+02 0.288E+02 -.103E+03 -.155E+02 -.775E+01 0.116E+02 -.168E-02 0.955E-01 0.149E+00
0.167E+03 -.952E+01 -.101E+02 -.177E+03 0.791E+01 0.208E+02 0.986E+01 0.138E+01 -.108E+02 -.354E-01 -.477E-01 -.330E-03
0.772E+02 0.181E+02 0.204E+03 -.767E+02 -.152E+02 -.234E+03 -.533E+00 -.279E+01 0.302E+02 -.664E-01 -.780E-01 -.616E-03
0.979E+02 0.444E+02 0.874E+02 -.116E+03 -.516E+02 -.110E+03 0.184E+02 0.723E+01 0.226E+02 -.385E-01 0.235E-01 -.733E-01
0.298E+02 -.178E+03 0.135E+03 -.330E+02 0.197E+03 -.159E+03 0.303E+01 -.184E+02 0.245E+02 -.523E-02 -.555E-01 -.750E-01
0.936E+02 0.105E+03 0.962E+02 -.101E+03 -.116E+03 -.102E+03 0.643E+01 0.109E+02 0.719E+01 -.208E-01 -.218E-01 0.686E-01
-.221E+02 0.210E+03 0.131E+03 0.237E+02 -.237E+03 -.147E+03 -.169E+01 0.266E+02 0.154E+02 0.366E-01 -.574E-01 0.825E-01
0.152E+02 0.151E+02 0.140E+03 -.283E+02 -.278E+02 -.149E+03 0.129E+02 0.135E+02 0.965E+01 0.303E-01 -.629E-01 0.344E-01
-.156E+03 -.375E+02 0.157E+03 0.169E+03 0.406E+02 -.177E+03 -.118E+02 -.273E+01 0.203E+02 0.719E-01 -.842E-01 -.608E-01
-.266E+02 -.356E+02 -.105E+03 0.460E+02 0.471E+02 0.119E+03 -.193E+02 -.116E+02 -.140E+02 -.189E-02 -.345E-01 0.461E-01
0.115E+03 0.112E+03 0.192E+02 -.122E+03 -.138E+03 -.236E+02 0.697E+01 0.258E+02 0.442E+01 -.170E-01 -.986E-01 0.764E-01
0.116E+02 0.520E+02 -.139E+03 -.115E+02 -.696E+02 0.159E+03 -.855E-01 0.179E+02 -.195E+02 -.470E-01 -.631E-01 0.405E-01
-.295E+02 -.743E+02 -.108E+03 0.285E+02 0.827E+02 0.123E+03 0.100E+01 -.837E+01 -.155E+02 0.190E-01 -.471E-01 -.619E-02
-.110E+03 -.116E+02 -.157E+03 0.132E+03 0.293E+02 0.169E+03 -.211E+02 -.177E+02 -.121E+02 -.755E-01 0.718E-01 -.128E+00
0.732E+02 0.293E+01 0.801E+02 -.749E+02 0.105E+02 -.102E+03 0.182E+01 -.134E+02 0.217E+02 -.925E-01 0.113E+00 -.208E+00
-.817E+02 0.555E+02 -.223E+03 0.896E+02 -.675E+02 0.243E+03 -.790E+01 0.119E+02 -.203E+02 0.415E-01 0.126E-02 0.519E-01
-.528E+02 -.151E+03 -.172E+02 0.461E+02 0.174E+03 0.124E+02 0.670E+01 -.224E+02 0.473E+01 0.735E-01 0.533E-01 0.764E-01
-.135E+03 -.120E+03 -.763E+01 0.138E+03 0.148E+03 0.318E+02 -.398E+01 -.292E+02 -.246E+02 -.704E-02 0.497E-01 0.996E-01
0.309E+02 0.199E+02 0.936E+02 -.347E+02 -.165E+02 -.122E+03 0.432E+01 -.376E+01 0.292E+02 -.563E-01 -.107E-01 0.120E+00
0.156E+03 -.812E+02 -.952E+02 -.190E+03 0.972E+02 0.969E+02 0.343E+02 -.159E+02 -.970E+00 -.449E-02 0.169E-01 -.575E-01
0.653E+02 -.711E+02 -.388E+02 -.722E+02 0.988E+02 0.495E+02 0.678E+01 -.273E+02 -.104E+02 -.392E-01 -.768E-01 0.896E-01
-.265E+02 0.119E+03 0.114E+03 0.162E+02 -.135E+03 -.140E+03 0.102E+02 0.161E+02 0.259E+02 0.142E-01 -.648E-01 0.803E-01
-.397E+02 0.279E+01 0.629E+02 0.378E+02 0.159E+02 -.593E+02 0.246E+01 -.188E+02 -.405E+01 0.866E-01 -.215E-01 0.814E-01
0.110E+03 0.922E+02 -.265E+02 -.127E+03 -.111E+03 0.183E+02 0.165E+02 0.191E+02 0.812E+01 -.625E-01 0.113E+00 0.878E-01
0.397E+02 -.566E+02 -.452E+02 -.380E+02 0.578E+02 0.546E+02 -.227E+01 -.148E+01 -.892E+01 -.113E+00 0.848E-01 0.151E+00
-.239E+03 -.867E+02 -.127E+03 0.266E+03 0.976E+02 0.141E+03 -.269E+02 -.113E+02 -.135E+02 0.418E-01 -.391E-01 -.209E-01
-.742E+02 -.149E+02 -.274E+02 0.837E+02 0.139E+02 0.452E+02 -.912E+01 0.946E+00 -.179E+02 -.898E-02 -.915E-01 0.135E-01
0.106E+03 0.112E+03 -.800E+02 -.107E+03 -.138E+03 0.104E+03 0.178E+01 0.259E+02 -.246E+02 -.557E-01 0.565E-02 -.108E+00
-.387E+02 -.158E+02 -.550E+02 0.438E+02 0.163E+02 0.612E+02 -.534E+01 -.546E+00 -.619E+01 -.290E-01 0.402E-02 -.384E-01
-.688E+02 0.153E+02 0.356E+02 0.739E+02 -.187E+02 -.379E+02 -.571E+01 0.407E+01 0.273E+01 0.417E-02 0.129E-01 0.167E-01
0.461E+02 0.514E+01 0.464E+02 -.494E+02 -.551E+01 -.537E+02 0.333E+01 0.404E+00 0.746E+01 -.511E-02 0.339E-02 -.115E-01
0.111E+02 -.342E+02 -.204E+02 -.109E+02 0.371E+02 0.221E+02 -.256E+00 -.288E+01 -.176E+01 -.886E-03 -.109E-01 -.128E-01
-.176E+02 0.136E+02 0.212E+01 0.192E+02 -.149E+02 0.517E+00 -.165E+01 0.117E+01 -.287E+01 -.111E-01 -.740E-02 -.195E-01
-.447E+01 -.757E+01 0.326E+02 0.339E+01 0.886E+01 -.352E+02 0.948E-01 -.129E+01 0.290E+01 -.946E-02 0.222E-01 -.270E-01
-----------------------------------------------------------------------------------------------
-.405E+02 0.317E+01 0.138E+01 -.338E-13 0.311E-12 -.568E-13 0.408E+02 -.336E+01 -.195E+01 -.293E+00 0.191E+00 0.620E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78585 4.60087 2.83076 -0.163740 -0.190211 -0.203486
8.65108 3.83045 10.13030 -0.076094 -0.095362 -0.005179
2.98482 2.33301 2.57598 0.609979 -1.199055 0.719005
3.84228 10.09645 4.47794 0.985886 0.146871 -0.374137
1.81304 6.86489 1.02851 -0.035120 0.163467 0.121119
6.00208 0.60906 8.54236 0.210180 0.042977 0.240495
0.26421 2.33518 3.61449 -0.414895 -0.917078 -0.106266
3.75658 5.17787 2.53485 0.112388 0.089727 0.246905
9.84814 6.37532 9.21665 -0.087323 -0.015265 0.071976
1.16233 2.00077 6.64305 -0.294503 -0.026779 -0.091120
6.07858 1.51082 4.30339 1.088260 0.512529 -0.517465
5.08583 7.49172 4.22745 -0.505166 0.710302 -0.475155
6.51881 5.18263 1.35310 -0.012622 -0.249959 -0.088155
1.84239 9.31429 6.78366 0.822235 0.168227 -1.459712
8.65550 -0.10401 3.66471 -1.132460 0.287147 -0.122057
2.46122 6.90163 8.35334 -0.247720 -0.014410 0.293569
7.25789 7.85646 8.11918 0.014966 0.123005 0.074430
4.72356 0.61456 0.90539 0.255878 -0.051226 0.367246
8.78534 1.54147 8.15358 0.038290 0.101506 0.030004
6.30361 3.90000 6.28898 0.729385 -0.033565 -0.799306
4.98246 6.41056 6.84883 0.449217 -0.371577 -0.617286
9.20828 9.22116 6.60033 -0.252651 0.244109 -0.378637
3.87538 2.55357 7.88571 1.167967 0.389009 -0.760546
7.82167 7.26900 2.80268 0.505942 0.730540 0.135144
7.14011 4.45554 2.70932 0.042992 0.013921 -0.001429
9.34982 4.05775 1.38589 0.005595 -0.009692 -0.004413
9.40375 4.81840 9.09429 0.131040 0.097688 0.067090
8.82596 2.27591 9.62451 0.007328 0.045653 -0.012898
3.63331 3.69036 3.20869 0.051618 0.294033 -0.042851
1.39649 2.56296 2.47980 -0.381733 0.381763 -0.241582
1.51003 0.57082 7.34232 0.006985 0.222393 0.183727
3.14774 0.99658 3.53599 0.069331 0.610991 -0.349243
0.26762 6.71809 0.48685 -0.034807 -0.025417 -0.062048
7.18606 1.45882 7.75262 -0.000172 0.031588 0.024796
6.44140 9.22788 8.54828 -0.017352 -0.042782 -0.039422
9.51805 3.63432 3.90782 0.075763 0.042386 0.127324
9.60714 1.06192 3.01319 -0.069414 -0.345948 0.385384
4.90104 5.12382 1.34956 -0.101042 -0.036272 0.020375
2.30017 5.58674 1.93652 -0.058010 -0.043685 -0.035236
0.88189 6.50048 8.13982 0.041520 0.034268 -0.021450
2.81066 6.84701 9.93390 0.027865 0.004439 -0.078453
2.53731 2.81489 6.95507 -0.005359 -0.004963 -0.000532
0.94816 1.95829 5.03731 0.140291 0.123174 0.106517
5.05838 0.68140 5.32349 -0.553561 0.119769 -1.315796
6.60727 2.87407 5.04943 -0.072437 -0.595820 0.242444
4.19780 6.28362 3.62605 -0.082035 -0.279288 -0.142577
4.48384 8.87998 3.56587 -0.099966 -0.005703 0.578249
7.07771 4.33251 0.06680 0.061180 -0.013819 -0.005741
7.10232 6.73945 1.41599 -0.157275 -0.128460 -0.253873
2.74037 9.47515 5.42264 -1.114452 -0.455221 1.239754
0.46589 8.58164 6.34573 -0.045844 -0.503296 0.316228
7.10254 0.35095 3.74341 -0.160380 0.661800 0.167358
8.56693 8.73492 2.72969 0.517776 0.283360 0.504852
2.63207 8.47356 7.90043 0.199239 -0.148221 0.356817
3.53885 6.03296 7.49533 -0.234817 0.049462 0.130631
6.11740 6.69558 7.98981 -0.049130 0.141557 0.189570
8.52517 7.34681 9.04579 0.050433 -0.015985 0.005967
5.93511 1.10757 10.10911 0.053231 -0.040724 -0.268102
3.74996 1.92518 1.21022 0.025801 0.093466 -0.130223
9.21076 10.17232 7.94777 0.097255 -0.014257 0.322392
9.87245 2.41341 7.23825 0.103757 -0.075482 0.005950
7.80978 4.28334 6.86419 -0.283193 -0.509465 -0.398295
5.53287 5.27652 5.79705 0.418153 -0.362935 0.583353
3.49100 3.32885 9.23190 -0.199335 0.181763 0.608702
4.85410 7.66874 5.82448 -0.133973 0.284518 0.456189
8.00448 8.13789 6.68359 -0.027466 -0.089412 0.061341
8.94245 10.10599 5.27817 0.653123 -0.152398 -0.445990
4.47687 0.98546 8.00561 -0.275682 -0.002894 -0.018573
5.20578 3.29186 7.27218 -0.696065 -0.234468 0.631791
9.01252 6.19178 3.17407 0.127896 -0.372450 0.129448
6.66089 7.34950 3.93121 0.363892 -0.085500 -0.075677
3.86440 9.57452 0.32596 -0.243265 -0.189405 -0.269402
4.14893 3.37833 9.95224 -0.254404 -0.063948 -0.096090
8.54349 3.71985 6.48704 -0.638896 0.657352 0.436108
3.47556 9.55356 9.64036 0.039003 0.031583 0.099623
1.91153 8.10965 1.80861 -0.000523 -0.042079 -0.012292
5.38199 0.16182 2.12317 -0.091223 -0.087248 -0.247301
5.87504 2.08915 2.95268 -0.997539 0.025385 0.286123
-----------------------------------------------------------------------------------
total drift: 0.055142 -0.008174 0.044410
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -579.7625180044 eV
energy without entropy= -579.7859230935 energy(sigma->0) = -579.77031970
d Force = 0.7850027E+00[-0.155E+00, 0.172E+01] d Energy = 0.7690005E+00 0.160E-01
d Force = 0.5211927E+02[ 0.492E+02, 0.550E+02] d Ewald = 0.5209686E+02 0.224E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.769001 1 .order -0.785003 -1.724650 0.154645
(g-gl).g = 0.287E+01 g.g = 0.294E+01 gl.gl = 0.354E+01
g(Force) = 0.294E+01 g(Stress)= 0.000E+00 ortho =-0.607E-01
gamma = 0.81270
trial = 0.59665
opt step = 0.54515 (harmonic = 0.54756) maximal distance =0.08838004
next E = -579.769203 (d E = -0.77569)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4878493E-02 (-0.1994594E+00)
number of electron 389.9999978 magnetization
augmentation part 27.8081100 magnetization
free energy = -0.579767393675E+03 energy without entropy= -0.579793369240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.2814840E-02 (-0.4225345E-02)
number of electron 389.9999978 magnetization
augmentation part 27.8065662 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8841
0.8841
free energy = -0.579770208516E+03 energy without entropy= -0.579794020714E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.9668171E-03 (-0.2059443E-03)
number of electron 389.9999978 magnetization
augmentation part 27.8062796 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
1.2485 1.2485
free energy = -0.579769241698E+03 energy without entropy= -0.579790474855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.9338757E-03 (-0.1438568E-03)
number of electron 389.9999978 magnetization
augmentation part 27.8061785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2962
1.8704 1.0091 1.0091
free energy = -0.579768307823E+03 energy without entropy= -0.579786122501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) : 0.5684755E-03 (-0.1216577E-03)
number of electron 389.9999978 magnetization
augmentation part 27.8064761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
1.5804 1.5804 0.7781 1.2984
free energy = -0.579767739347E+03 energy without entropy= -0.579783412824E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.4373081E-03 (-0.3001647E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8062167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5590
3.1613 1.7889 1.0572 0.8939 0.8939
free energy = -0.579767302039E+03 energy without entropy= -0.579781718940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 5424
total energy-change (2. order) : 0.2277900E-03 (-0.7537986E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8064124 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4679
2.4758 2.4758 1.1166 1.1166 0.8800 0.7426
free energy = -0.579767074249E+03 energy without entropy= -0.579780428864E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 8) ---------------------------------------
eigenvalue-minimisations : 4264
total energy-change (2. order) :-0.4716688E-04 (-0.5150542E-04)
number of electron 389.9999978 magnetization
augmentation part 27.8065163 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2835
2.4921 2.4921 1.1218 1.1218 0.9046 0.6678 0.1845
free energy = -0.579767121416E+03 energy without entropy= -0.579780673058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 9) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3307156E-05 (-0.2371139E-05)
number of electron 389.9999978 magnetization
augmentation part 27.8065163 magnetization
free energy = -0.579767118109E+03 energy without entropy= -0.579780667616E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.9226 2 -87.8845 3 -87.7834 4 -87.6572 5 -87.2753
6 -88.0211 7 -88.0168 8 -87.9112 9 -87.9230 10 -88.1880
11 -87.1188 12 -87.6676 13 -87.9549 14 -87.8178 15 -87.8417
16 -87.9370 17 -88.1197 18 -86.8023 19 -88.3415 20 -87.3285
21 -87.7684 22 -87.8160 23 -87.6990 24 -87.9727 25 -73.5552
26 -73.6457 27 -73.5054 28 -73.9070 29 -73.7652 30 -73.7115
31 -73.8689 32 -73.5945 33 -73.5771 34 -73.7533 35 -73.7648
36 -74.0388 37 -73.6853 38 -73.9412 39 -73.6530 40 -73.7112
41 -73.5334 42 -73.8377 43 -73.9084 44 -73.5247 45 -73.2738
46 -73.7108 47 -73.3139 48 -73.6727 49 -73.7675 50 -73.7134
51 -73.7700 52 -73.0225 53 -73.7796 54 -74.0184 55 -73.9593
56 -73.8200 57 -73.7785 58 -73.2890 59 -73.5171 60 -73.8363
61 -74.0247 62 -73.0647 63 -73.3280 64 -73.1743 65 -73.5466
66 -73.6558 67 -73.6672 68 -73.5894 69 -73.3023 70 -73.6911
71 -73.7080 72 -73.1404 73 -37.2312 74 -36.9941 75 -37.2529
76 -33.4738 77 -33.1991 78 -33.1472
E-fermi : 0.7401 XC(G=0): -8.4262 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5859 2.00000
2 -19.3859 2.00000
3 -19.1931 2.00000
4 -19.0952 2.00000
5 -19.0078 2.00000
6 -18.9284 2.00000
7 -18.8794 2.00000
8 -18.8490 2.00000
9 -18.6506 2.00000
10 -18.6333 2.00000
11 -18.5668 2.00000
12 -18.5097 2.00000
13 -18.4255 2.00000
14 -18.3249 2.00000
15 -18.2132 2.00000
16 -18.1949 2.00000
17 -18.0536 2.00000
18 -18.0178 2.00000
19 -17.9565 2.00000
20 -17.8897 2.00000
21 -17.8111 2.00000
22 -17.7604 2.00000
23 -17.7063 2.00000
24 -17.6597 2.00000
25 -17.6146 2.00000
26 -17.5743 2.00000
27 -17.5697 2.00000
28 -17.5345 2.00000
29 -17.5189 2.00000
30 -17.4976 2.00000
31 -17.4507 2.00000
32 -17.4212 2.00000
33 -17.4152 2.00000
34 -17.4032 2.00000
35 -17.3940 2.00000
36 -17.3397 2.00000
37 -17.3297 2.00000
38 -17.3160 2.00000
39 -17.2749 2.00000
40 -17.2605 2.00000
41 -17.2325 2.00000
42 -17.2210 2.00000
43 -17.1965 2.00000
44 -17.1354 2.00000
45 -17.0966 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 486.74247 486.74247 486.74247
Ewald -3340.29913 -3672.76817 -4872.25155 -163.54454 -628.75147 -701.95130
Hartree 4055.49191 4089.99909 3230.75866 -90.91641 -651.92720 -441.45055
E(xc) -1812.06082 -1812.30941 -1812.31541 -0.14309 -0.09724 0.00945
Local -6395.53134 -6143.27362 -4076.26390 246.07690 1302.87691 1139.87075
n-local -414.73648 -431.04013 -442.00847 -2.42963 10.44567 -7.99825
augment 209.63147 213.23144 213.77867 0.86673 -2.56275 0.39700
Kinetic 7187.83099 7249.51977 7266.11979 13.68054 -42.93324 11.92798
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.9309206 -19.8985487 -5.4397323 3.5905032 -12.9493279 0.8050846
in kB -34.5217619 -29.9566237 -8.1893417 5.4053869 -19.4947957 1.2120289
external PRESSURE = -24.2225758 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.978E+02 0.442E+02 0.875E+02 -.116E+03 -.514E+02 -.110E+03 0.184E+02 0.720E+01 0.225E+02 -.811E-02 -.280E-03 -.166E-01
0.297E+02 -.178E+03 0.135E+03 -.329E+02 0.196E+03 -.159E+03 0.301E+01 -.183E+02 0.244E+02 -.539E-02 -.718E-02 -.138E-01
0.926E+02 0.105E+03 0.972E+02 -.997E+02 -.116E+03 -.103E+03 0.611E+01 0.107E+02 0.715E+01 0.163E-02 -.572E-03 0.674E-02
-.220E+02 0.209E+03 0.131E+03 0.237E+02 -.237E+03 -.146E+03 -.169E+01 0.266E+02 0.152E+02 0.839E-02 -.245E-02 0.155E-01
0.170E+02 0.141E+02 0.140E+03 -.304E+02 -.264E+02 -.150E+03 0.131E+02 0.129E+02 0.102E+02 -.876E-02 -.299E-02 0.150E-01
-.156E+03 -.371E+02 0.158E+03 0.169E+03 0.404E+02 -.178E+03 -.115E+02 -.296E+01 0.202E+02 0.929E-02 -.729E-02 -.606E-02
-.262E+02 -.355E+02 -.105E+03 0.456E+02 0.470E+02 0.119E+03 -.191E+02 -.117E+02 -.140E+02 0.194E-02 -.331E-02 0.636E-02
0.115E+03 0.112E+03 0.189E+02 -.122E+03 -.137E+03 -.232E+02 0.697E+01 0.257E+02 0.443E+01 -.444E-02 -.107E-01 0.967E-02
0.113E+02 0.519E+02 -.139E+03 -.113E+02 -.695E+02 0.159E+03 -.520E-01 0.178E+02 -.195E+02 -.884E-02 -.617E-02 0.516E-02
-.295E+02 -.742E+02 -.108E+03 0.285E+02 0.826E+02 0.123E+03 0.102E+01 -.839E+01 -.155E+02 0.205E-02 -.506E-02 -.555E-02
-.110E+03 -.116E+02 -.157E+03 0.131E+03 0.293E+02 0.169E+03 -.211E+02 -.177E+02 -.122E+02 -.116E-01 0.568E-02 -.174E-01
0.732E+02 0.296E+01 0.802E+02 -.749E+02 0.105E+02 -.102E+03 0.179E+01 -.134E+02 0.216E+02 -.637E-02 0.659E-02 -.219E-01
-.818E+02 0.556E+02 -.222E+03 0.898E+02 -.676E+02 0.243E+03 -.795E+01 0.120E+02 -.203E+02 0.533E-02 0.399E-02 0.453E-02
-.528E+02 -.151E+03 -.173E+02 0.462E+02 0.174E+03 0.126E+02 0.673E+01 -.224E+02 0.475E+01 0.976E-02 0.580E-02 0.115E-01
-.135E+03 -.120E+03 -.855E+01 0.139E+03 0.149E+03 0.327E+02 -.391E+01 -.292E+02 -.244E+02 -.734E-03 0.234E-02 0.173E-01
0.309E+02 0.200E+02 0.936E+02 -.347E+02 -.168E+02 -.122E+03 0.424E+01 -.373E+01 0.293E+02 -.102E-01 -.581E-02 0.161E-01
0.156E+03 -.810E+02 -.952E+02 -.190E+03 0.970E+02 0.967E+02 0.344E+02 -.158E+02 -.928E+00 -.986E-02 0.738E-02 -.271E-02
0.654E+02 -.714E+02 -.385E+02 -.723E+02 0.990E+02 0.492E+02 0.674E+01 -.273E+02 -.104E+02 -.858E-02 -.674E-02 0.134E-01
-.267E+02 0.119E+03 0.114E+03 0.165E+02 -.135E+03 -.140E+03 0.102E+02 0.161E+02 0.259E+02 -.720E-03 -.457E-02 0.144E-01
-.398E+02 0.284E+01 0.623E+02 0.378E+02 0.158E+02 -.587E+02 0.268E+01 -.188E+02 -.400E+01 0.895E-02 0.206E-02 0.168E-01
0.110E+03 0.925E+02 -.271E+02 -.127E+03 -.112E+03 0.189E+02 0.165E+02 0.193E+02 0.820E+01 -.930E-02 0.733E-02 0.613E-02
0.389E+02 -.573E+02 -.448E+02 -.370E+02 0.586E+02 0.541E+02 -.255E+01 -.144E+01 -.869E+01 -.680E-02 0.659E-02 0.131E-01
-.239E+03 -.867E+02 -.127E+03 0.266E+03 0.975E+02 0.141E+03 -.268E+02 -.112E+02 -.135E+02 0.518E-02 -.578E-02 -.213E-02
-.739E+02 -.146E+02 -.276E+02 0.834E+02 0.136E+02 0.454E+02 -.913E+01 0.101E+01 -.179E+02 -.862E-02 -.829E-02 0.688E-02
0.106E+03 0.112E+03 -.802E+02 -.107E+03 -.138E+03 0.105E+03 0.173E+01 0.259E+02 -.246E+02 -.479E-02 0.311E-02 -.143E-01
-.387E+02 -.158E+02 -.551E+02 0.438E+02 0.163E+02 0.612E+02 -.535E+01 -.547E+00 -.621E+01 0.878E-03 0.992E-03 -.362E-05
-.695E+02 0.153E+02 0.354E+02 0.747E+02 -.188E+02 -.377E+02 -.581E+01 0.409E+01 0.273E+01 0.194E-02 -.517E-03 0.228E-02
0.462E+02 0.513E+01 0.464E+02 -.495E+02 -.550E+01 -.538E+02 0.333E+01 0.405E+00 0.747E+01 -.442E-03 0.597E-03 -.170E-02
0.112E+02 -.342E+02 -.204E+02 -.109E+02 0.371E+02 0.221E+02 -.255E+00 -.288E+01 -.176E+01 0.895E-03 -.856E-03 -.199E-02
-.175E+02 0.136E+02 0.205E+01 0.191E+02 -.149E+02 0.595E+00 -.166E+01 0.117E+01 -.288E+01 -.256E-02 0.139E-04 -.275E-02
-.429E+01 -.771E+01 0.331E+02 0.314E+01 0.908E+01 -.358E+02 0.544E-01 -.128E+01 0.294E+01 -.219E-02 0.100E-02 -.716E-03
-----------------------------------------------------------------------------------------------
-.404E+02 0.413E+01 -.438E+00 -.902E-13 -.187E-12 -.128E-12 0.405E+02 -.413E+01 0.393E+00 -.485E-01 0.128E-02 0.812E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78533 4.60081 2.83065 -0.146339 -0.168073 -0.174834
8.65095 3.83019 10.13034 -0.069817 -0.078336 0.009726
2.98569 2.33140 2.57743 0.535621 -1.068911 0.670615
3.84175 10.09609 4.47461 0.950946 0.168323 -0.264155
1.81315 6.86490 1.02856 -0.043187 0.161267 0.129852
6.00215 0.60889 8.54278 0.238259 0.024099 0.252805
0.26234 2.33338 3.61415 -0.366557 -0.838537 -0.107520
3.75676 5.17754 2.53494 0.102935 0.079153 0.251782
9.84800 6.37533 9.21658 -0.085718 -0.008820 0.076799
1.16206 2.00058 6.64313 -0.304562 -0.045743 -0.125072
6.07919 1.50959 4.30983 1.112606 0.482059 -0.611657
5.08504 7.49313 4.22701 -0.432825 0.622942 -0.445804
6.51904 5.18230 1.35361 -0.002918 -0.217891 -0.071559
1.84494 9.31507 6.78049 0.697977 0.124471 -1.312799
8.65434 -0.10278 3.66529 -1.127785 0.310899 -0.158408
2.46122 6.90184 8.35333 -0.235908 0.002166 0.270037
7.25786 7.85695 8.11924 0.023886 0.085241 0.055669
4.72400 0.61467 0.90619 0.251377 -0.083505 0.376849
8.78529 1.54130 8.15368 0.056238 0.092107 0.028785
6.30335 3.89933 6.28806 0.695618 -0.026560 -0.843606
4.98376 6.40827 6.84701 0.407337 -0.285864 -0.536240
9.20727 9.22231 6.59837 -0.209178 0.212347 -0.352044
3.87749 2.55391 7.88385 1.033279 0.299592 -0.759220
7.82226 7.27211 2.80295 0.459731 0.637544 0.126980
7.14016 4.45562 2.70927 0.038615 0.013255 -0.003449
9.34986 4.05772 1.38572 0.005288 -0.007863 -0.012113
9.40369 4.81844 9.09404 0.125808 0.086409 0.065507
8.82596 2.27610 9.62472 0.008166 0.030294 -0.029714
3.63339 3.69039 3.20830 0.042764 0.283287 -0.042326
1.39577 2.56267 2.47994 -0.329698 0.370968 -0.235414
1.51004 0.57073 7.34231 0.012939 0.228544 0.183077
3.14754 0.99876 3.53479 0.084102 0.482369 -0.270786
0.26764 6.71800 0.48684 -0.030280 -0.026309 -0.066308
7.18607 1.45902 7.75244 -0.025765 0.029550 0.031123
6.44161 9.22745 8.54815 -0.036719 -0.006668 -0.031145
9.51817 3.63426 3.90801 0.067548 0.059017 0.117334
9.60542 1.06425 3.01404 -0.069275 -0.412150 0.361476
4.90088 5.12392 1.34948 -0.092866 -0.039046 0.003258
2.30017 5.58673 1.93644 -0.056986 -0.042051 -0.041294
0.88189 6.50038 8.13977 0.045983 0.027410 -0.020563
2.81067 6.84684 9.93390 0.032501 -0.001626 -0.085104
2.53734 2.81504 6.95548 0.023389 0.002435 0.029308
0.94796 1.95852 5.03687 0.153065 0.117974 0.148227
5.05401 0.67879 5.32848 -0.475755 0.150889 -1.362068
6.60596 2.87929 5.04859 -0.093483 -0.682939 0.267079
4.19769 6.28320 3.62583 -0.069275 -0.247700 -0.123512
4.48501 8.87947 3.56689 -0.143370 0.036991 0.536421
7.07777 4.33247 0.06670 0.052620 -0.014224 -0.012680
7.10270 6.73990 1.41625 -0.161951 -0.142285 -0.254014
2.74117 9.47671 5.42644 -0.979280 -0.415071 1.027141
0.46592 8.58220 6.34534 -0.038198 -0.474189 0.318734
7.10636 0.35457 3.73687 -0.295454 0.665832 0.276518
8.56083 8.73748 2.73180 0.601342 0.274586 0.453913
2.63192 8.47353 7.90023 0.191702 -0.141616 0.343285
3.53947 6.03269 7.49486 -0.243909 0.041980 0.144573
6.11693 6.69529 7.98957 -0.032585 0.143354 0.189706
8.52530 7.34670 9.04589 0.040089 -0.012397 0.002239
5.93484 1.10775 10.10930 0.053026 -0.031859 -0.304815
3.74969 1.92553 1.21013 0.023718 0.098802 -0.163714
9.21067 10.17213 7.94708 0.088168 0.005538 0.328280
9.87251 2.41355 7.23817 0.097830 -0.070952 0.017176
7.80723 4.27911 6.85881 -0.273743 -0.385990 -0.264714
5.53229 5.27662 5.79632 0.436497 -0.453918 0.589327
3.49181 3.32908 9.23208 -0.190296 0.172292 0.578463
4.85463 7.66703 5.82541 -0.139767 0.308374 0.402785
8.00448 8.13797 6.68351 -0.035603 -0.095813 0.072799
8.93865 10.10590 5.27758 0.689875 -0.138572 -0.400486
4.47685 0.98577 8.00474 -0.280843 0.021311 0.000018
5.20389 3.28978 7.27221 -0.598777 -0.150052 0.589837
9.01235 6.19286 3.17386 0.125947 -0.386519 0.121361
6.66114 7.34947 3.93121 0.306752 -0.088191 -0.054542
3.86430 9.57418 0.32577 -0.229128 -0.170062 -0.259195
4.14951 3.37866 9.95208 -0.233835 -0.060985 -0.067997
8.54310 3.72000 6.48724 -0.579427 0.588338 0.383751
3.47560 9.55330 9.64042 0.029532 0.030097 0.087823
1.91156 8.10970 1.80856 -0.000113 -0.042250 -0.014133
5.38181 0.16277 2.12314 -0.085242 -0.098925 -0.237437
5.88874 2.08080 2.96131 -1.096659 0.090355 0.200004
-----------------------------------------------------------------------------------
total drift: 0.055973 0.001105 0.036444
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -579.7671181089 eV
energy without entropy= -579.7806676156 energy(sigma->0) = -579.77163461
d Force = 0.7023953E-02[ 0.699E-03, 0.133E-01] d Energy = 0.4600105E-02 0.242E-02
d Force =-0.4268265E+01[-0.429E+01,-0.425E+01] d Ewald =-0.4268252E+01-0.134E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.2063439E+00 (-0.1320296E+02)
number of electron 389.9999871 magnetization
augmentation part 27.8114081 magnetization
free energy = -0.579973465324E+03 energy without entropy= -0.580002710928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.2142177E+00 (-0.3072336E+00)
number of electron 389.9999873 magnetization
augmentation part 27.8275807 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
0.9073
free energy = -0.580187683074E+03 energy without entropy= -0.580217941705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4114933E-01 (-0.1205361E-01)
number of electron 389.9999873 magnetization
augmentation part 27.8170419 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1338
1.1338 1.1338
free energy = -0.580146533743E+03 energy without entropy= -0.580179456335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1564940E-01 (-0.9173268E-02)
number of electron 389.9999874 magnetization
augmentation part 27.8011769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1579
1.8748 1.0242 0.5748
free energy = -0.580130884343E+03 energy without entropy= -0.580161232603E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 5) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.4933322E-02 (-0.2983984E-02)
number of electron 389.9999874 magnetization
augmentation part 27.8047057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
1.9525 0.9694 0.9694 0.5869
free energy = -0.580125951022E+03 energy without entropy= -0.580158788701E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4390376E-03 (-0.6708678E-03)
number of electron 389.9999873 magnetization
augmentation part 27.8061044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
2.1734 1.1104 1.1104 0.6461 0.6035
free energy = -0.580125511984E+03 energy without entropy= -0.580158978311E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 7) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.3696695E-03 (-0.1386095E-03)
number of electron 389.9999874 magnetization
augmentation part 27.8061867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2112
2.3170 1.5285 1.1079 0.5858 0.8640 0.8640
free energy = -0.580125142315E+03 energy without entropy= -0.580158918594E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 8) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) : 0.3001124E-03 (-0.3441665E-04)
number of electron 389.9999874 magnetization
augmentation part 27.8072904 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
2.5869 1.8229 1.1081 1.0268 1.0268 0.6223 0.7008
free energy = -0.580124842202E+03 energy without entropy= -0.580159286329E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 9) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) : 0.1440892E-03 (-0.4642896E-04)
number of electron 389.9999874 magnetization
augmentation part 27.8068547 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2650
2.7831 1.8952 1.1842 1.0947 0.9262 0.9262 0.6554 0.6554
free energy = -0.580124698113E+03 energy without entropy= -0.580159464131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 10) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1694092E-04 (-0.2251189E-04)
number of electron 389.9999874 magnetization
augmentation part 27.8066732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2727
2.8711 2.0952 1.0272 1.0272 1.1036 1.1036 0.9086 0.6588 0.6588
free energy = -0.580124681172E+03 energy without entropy= -0.580159902004E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 11) ---------------------------------------
eigenvalue-minimisations : 3680
total energy-change (2. order) : 0.7121387E-05 (-0.4251238E-05)
number of electron 389.9999874 magnetization
augmentation part 27.8066732 magnetization
free energy = -0.580124674051E+03 energy without entropy= -0.580160006204E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8853 2 -87.8995 3 -87.7949 4 -87.8276 5 -87.2294
6 -87.9491 7 -88.0451 8 -87.8586 9 -87.8600 10 -88.0364
11 -87.2237 12 -87.8796 13 -87.9509 14 -87.6263 15 -88.0072
16 -87.7109 17 -88.0743 18 -86.8935 19 -88.2961 20 -87.6077
21 -87.8832 22 -87.7665 23 -87.5877 24 -88.1404 25 -73.6039
26 -73.6577 27 -73.4871 28 -73.9117 29 -73.6806 30 -73.6056
31 -73.6480 32 -73.6910 33 -73.5384 34 -73.7409 35 -73.7074
36 -73.9921 37 -73.7680 38 -73.8993 39 -73.5613 40 -73.5875
41 -73.4180 42 -73.6369 43 -73.8876 44 -73.6088 45 -73.5999
46 -73.8513 47 -73.5540 48 -73.7140 49 -73.7752 50 -73.7319
51 -73.5705 52 -73.4950 53 -73.9275 54 -73.7294 55 -73.8057
56 -73.8088 57 -73.7408 58 -73.2932 59 -73.5362 60 -73.7421
61 -73.9900 62 -73.2484 63 -73.5529 64 -73.0574 65 -73.6436
66 -73.6393 67 -73.6019 68 -73.4679 69 -73.3310 70 -73.7226
71 -73.8549 72 -73.0728 73 -37.2644 74 -37.2548 75 -37.2778
76 -33.4955 77 -33.4673 78 -33.2812
E-fermi : 0.4453 XC(G=0): -8.4276 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5463 2.00000
2 -19.3345 2.00000
3 -19.1773 2.00000
4 -19.0844 2.00000
5 -18.9418 2.00000
6 -18.9030 2.00000
7 -18.8325 2.00000
8 -18.8143 2.00000
9 -18.7074 2.00000
10 -18.6131 2.00000
11 -18.6077 2.00000
12 -18.5174 2.00000
13 -18.4240 2.00000
14 -18.3128 2.00000
15 -18.2642 2.00000
16 -18.2142 2.00000
17 -18.0248 2.00000
18 -18.0018 2.00000
19 -17.9275 2.00000
20 -17.8637 2.00000
21 -17.7694 2.00000
22 -17.7453 2.00000
23 -17.6671 2.00000
24 -17.6380 2.00000
25 -17.6262 2.00000
26 -17.5471 2.00000
27 -17.5360 2.00000
28 -17.5157 2.00000
29 -17.4937 2.00000
30 -17.4696 2.00000
31 -17.4592 2.00000
32 -17.4387 2.00000
33 -17.4146 2.00000
34 -17.3912 2.00000
35 -17.3676 2.00000
36 -17.3597 2.00000
37 -17.3507 2.00000
38 -17.3105 2.00000
39 -17.2823 2.00000
40 -17.2633 2.00000
41 -17.2496 2.00000
42 -17.2318 2.00000
43 -17.2045 2.00000
44 -17.1735 2.00000
45 -17.1480 2.00000
46 -17.1439 2.00000
47 -17.0819 2.00000
48 -16.9061 2.00000
49 -8.7698 2.00000
50 -8.6541 2.00000
51 -8.4603 2.00000
52 -8.3605 2.00000
53 -8.1124 2.00000
54 -7.9529 2.00000
55 -7.8680 2.00000
56 -7.7749 2.00000
57 -7.6058 2.00000
58 -7.4346 2.00000
59 -7.3400 2.00000
60 -7.2100 2.00000
61 -7.1284 2.00000
62 -6.9722 2.00000
63 -6.8105 2.00000
64 -6.6643 2.00000
65 -6.6351 2.00000
66 -6.5070 2.00000
67 -6.2699 2.00000
68 -6.1745 2.00000
69 -6.0435 2.00000
70 -5.9504 2.00000
71 -5.8552 2.00000
72 -5.5806 2.00000
73 -5.4855 2.00000
74 -5.4694 2.00000
75 -5.4294 2.00000
76 -5.4077 2.00000
77 -5.3746 2.00000
78 -5.3136 2.00000
79 -5.2330 2.00000
80 -5.2077 2.00000
81 -5.1820 2.00000
82 -5.1236 2.00000
83 -5.0800 2.00000
84 -5.0367 2.00000
85 -4.9806 2.00000
86 -4.9478 2.00000
87 -4.8986 2.00000
88 -4.8852 2.00000
89 -4.8358 2.00000
90 -4.8032 2.00000
91 -4.7224 2.00000
92 -4.7159 2.00000
93 -4.6543 2.00000
94 -4.6310 2.00000
95 -4.5315 2.00000
96 -4.4806 2.00000
97 -4.3158 2.00000
98 -3.9903 2.00000
99 -3.8608 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
18.928 26.412 0.001 0.005 0.003 0.002 0.009 0.006
26.412 36.859 0.001 0.006 0.005 0.002 0.012 0.009
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0.006 0.009 -0.001 0.001 7.910 -0.002 0.001 14.759
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 486.74247 486.74247 486.74247
Ewald -3326.63238 -3664.99221 -4917.12341 -158.81812 -613.13735 -690.81196
Hartree 4078.93956 4075.67882 3197.19630 -84.01258 -649.47498 -435.03678
E(xc) -1811.81779 -1812.23882 -1812.15416 -0.11437 -0.13375 -0.01677
Local -6434.32487 -6134.18606 -3997.77040 233.69945 1287.08950 1122.11803
n-local -416.62184 -429.64276 -443.96191 -2.87943 11.55497 -7.33420
augment 209.76224 213.10396 213.96390 0.90767 -2.69958 0.36847
Kinetic 7188.13370 7246.19664 7266.72135 14.20921 -44.89932 11.63541
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8189081 -19.3379659 -6.3858556 2.9918231 -11.7005175 0.9221985
in kB -38.8695339 -29.1126843 -9.6136998 4.5040933 -17.6147520 1.3883402
external PRESSURE = -25.8653060 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.109E+03 0.113E+03 0.234E+02 -.115E+03 -.138E+03 -.280E+02 0.688E+01 0.253E+02 0.424E+01 0.127E-01 -.764E-02 -.390E-02
0.147E+02 0.523E+02 -.137E+03 -.153E+02 -.701E+02 0.157E+03 0.422E+00 0.178E+02 -.198E+02 -.309E-02 -.758E-02 -.207E-02
-.288E+02 -.749E+02 -.108E+03 0.279E+02 0.834E+02 0.123E+03 0.883E+00 -.844E+01 -.153E+02 -.785E-02 -.407E-02 0.372E-02
-.109E+03 -.113E+02 -.160E+03 0.129E+03 0.291E+02 0.173E+03 -.205E+02 -.178E+02 -.121E+02 -.128E-02 0.807E-02 0.849E-02
0.741E+02 0.288E+01 0.803E+02 -.763E+02 0.112E+02 -.103E+03 0.235E+01 -.141E+02 0.222E+02 0.569E-02 0.739E-02 0.758E-02
-.810E+02 0.568E+02 -.222E+03 0.894E+02 -.693E+02 0.242E+03 -.838E+01 0.124E+02 -.205E+02 -.655E-02 0.531E-02 -.652E-02
-.511E+02 -.152E+03 -.169E+02 0.445E+02 0.174E+03 0.124E+02 0.645E+01 -.222E+02 0.456E+01 -.467E-02 0.234E-02 -.504E-02
-.131E+03 -.119E+03 -.734E+01 0.134E+03 0.149E+03 0.333E+02 -.381E+01 -.298E+02 -.264E+02 -.972E-02 -.636E-02 -.831E-02
0.319E+02 0.144E+02 0.955E+02 -.365E+02 -.102E+02 -.123E+03 0.481E+01 -.408E+01 0.279E+02 -.563E-03 -.553E-02 -.101E-01
0.157E+03 -.779E+02 -.891E+02 -.193E+03 0.929E+02 0.888E+02 0.353E+02 -.152E+02 -.225E+00 0.549E-02 -.706E-03 -.259E-02
0.628E+02 -.675E+02 -.367E+02 -.699E+02 0.954E+02 0.472E+02 0.715E+01 -.279E+02 -.106E+02 0.602E-02 -.480E-02 -.837E-02
-.255E+02 0.117E+03 0.116E+03 0.157E+02 -.133E+03 -.141E+03 0.985E+01 0.162E+02 0.257E+02 -.730E-02 0.114E-02 -.641E-02
-.406E+02 0.512E+01 0.648E+02 0.415E+02 0.133E+02 -.622E+02 -.607E+00 -.185E+02 -.329E+01 -.131E-01 0.634E-02 -.714E-02
0.109E+03 0.930E+02 -.237E+02 -.126E+03 -.113E+03 0.163E+02 0.169E+02 0.197E+02 0.730E+01 0.515E-02 0.661E-02 -.591E-02
0.331E+02 -.603E+02 -.410E+02 -.284E+02 0.640E+02 0.491E+02 -.397E+01 -.325E+01 -.849E+01 0.775E-02 -.348E-04 -.971E-02
-.235E+03 -.890E+02 -.128E+03 0.262E+03 0.100E+03 0.142E+03 -.268E+02 -.110E+02 -.138E+02 -.934E-02 -.235E-02 -.658E-03
-.712E+02 -.148E+02 -.279E+02 0.799E+02 0.132E+02 0.462E+02 -.873E+01 0.169E+01 -.183E+02 -.388E-02 -.271E-02 -.313E-02
0.104E+03 0.109E+03 -.826E+02 -.105E+03 -.135E+03 0.108E+03 0.191E+01 0.258E+02 -.246E+02 0.955E-02 0.583E-02 0.763E-02
-.402E+02 -.153E+02 -.554E+02 0.461E+02 0.158E+02 0.622E+02 -.567E+01 -.506E+00 -.643E+01 0.102E-02 0.308E-03 0.756E-03
-.699E+02 0.167E+02 0.372E+02 0.758E+02 -.207E+02 -.400E+02 -.598E+01 0.432E+01 0.300E+01 -.187E-02 -.385E-03 -.127E-02
0.463E+02 0.462E+01 0.476E+02 -.499E+02 -.497E+01 -.557E+02 0.344E+01 0.374E+00 0.777E+01 0.995E-03 0.954E-03 -.376E-04
0.109E+02 -.343E+02 -.205E+02 -.106E+02 0.373E+02 0.223E+02 -.261E+00 -.291E+01 -.178E+01 0.492E-03 -.241E-03 0.985E-03
-.181E+02 0.143E+02 0.229E+01 0.198E+02 -.157E+02 0.589E+00 -.167E+01 0.122E+01 -.291E+01 0.738E-03 0.125E-02 0.123E-02
-.496E+01 -.732E+01 0.306E+02 0.402E+01 0.846E+01 -.328E+02 0.417E+00 -.133E+01 0.277E+01 0.128E-03 0.732E-03 0.143E-02
-----------------------------------------------------------------------------------------------
-.181E+02 0.120E+01 0.387E+01 0.870E-13 -.234E-12 0.142E-12 0.181E+02 -.125E+01 -.379E+01 -.803E-02 0.259E-01 -.489E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78409 4.59640 2.82636 0.008316 -0.358365 -0.057916
8.64971 3.82942 10.13037 0.086186 -0.046670 -0.045864
2.99600 2.31012 2.58832 -0.022314 0.041206 0.330249
3.87161 10.10286 4.48567 -0.998751 -0.185068 0.060791
1.81130 6.86938 1.03194 0.080130 -0.075443 -0.091864
6.00851 0.61050 8.54761 -0.140433 -0.070204 -0.113523
0.26237 2.31971 3.61298 -0.266199 -0.484235 -0.039449
3.75870 5.18163 2.54157 -0.224608 -0.274547 -0.302314
9.84637 6.37504 9.21914 0.094875 0.115361 -0.110966
1.15495 2.00035 6.63915 0.202814 -0.054080 0.322892
6.10727 1.53007 4.25671 -0.572717 0.762110 -0.498818
5.07723 7.50289 4.21684 -0.133707 0.256937 -0.003659
6.51770 5.17797 1.34877 -0.149344 -0.173162 0.046850
1.85049 9.31425 6.76098 0.014545 -0.062859 0.527635
8.62888 -0.10085 3.65759 -0.424835 0.075507 0.433706
2.45456 6.90070 8.36105 -0.116760 0.241400 -0.000491
7.25868 7.85666 8.12046 0.042102 0.272169 0.152444
4.72864 0.61170 0.91243 -0.041097 -0.124608 -0.361633
8.78718 1.54483 8.15391 0.070914 -0.117372 -0.023305
6.32446 3.90234 6.26929 0.130520 -0.810442 0.201525
4.98805 6.41290 6.84197 -0.086561 -0.253417 0.057931
9.20697 9.22188 6.59932 0.082747 0.189387 -0.185938
3.89495 2.56048 7.87273 -0.138949 0.206919 0.067287
7.83195 7.27280 2.80504 0.599986 0.341112 -0.256288
7.14098 4.45555 2.70947 -0.078317 -0.046201 -0.014965
9.34978 4.05770 1.38635 -0.019143 -0.079357 -0.154825
9.40759 4.82065 9.09729 0.012202 -0.096588 0.105874
8.82621 2.27588 9.62270 -0.013253 0.136376 0.087311
3.63413 3.69823 3.20932 -0.073662 -0.225642 -0.057450
1.39044 2.57480 2.47252 0.119666 0.091602 -0.013928
1.51038 0.57771 7.34757 0.063033 -0.270934 -0.042005
3.15102 1.00025 3.53383 0.161464 -0.205543 0.191371
0.26665 6.71777 0.48500 0.014384 0.022469 0.075619
7.18532 1.45874 7.75433 0.097093 0.135017 -0.050209
6.43943 9.22967 8.54800 0.049328 -0.125537 -0.052681
9.51943 3.63631 3.91024 0.111979 -0.278526 0.049032
9.61303 1.03962 3.01953 -0.220495 -0.101174 0.240911
4.89913 5.12230 1.35003 -0.035220 -0.022567 0.041480
2.29855 5.58560 1.93574 0.031084 0.055088 0.001775
0.88317 6.50169 8.13947 -0.270892 -0.079151 0.095218
2.81155 6.84778 9.93148 -0.061588 -0.032542 0.411894
2.53779 2.81426 6.95401 0.089755 0.001588 0.062849
0.95338 1.96054 5.04352 -0.022334 0.129833 -0.460904
5.06484 0.69758 5.26217 -0.230360 0.359994 -0.551028
6.61060 2.83093 5.06080 0.292260 0.489917 0.687743
4.19638 6.27854 3.62356 0.227838 0.282373 0.313601
4.47445 8.88335 3.57639 -0.036458 -0.093651 0.217939
7.07896 4.33232 0.06688 0.051846 -0.103163 -0.103064
7.09600 6.73333 1.40759 0.147511 0.169307 0.174099
2.70902 9.45629 5.43437 1.066946 0.450437 -1.071984
0.46468 8.56567 6.35652 -0.113116 -0.321511 0.404103
7.07676 0.35323 3.78106 0.994120 -0.247652 -0.606012
8.61179 8.73104 2.73286 -0.043531 0.167054 0.525897
2.63818 8.46968 7.91103 -0.113408 0.286137 -0.127270
3.52908 6.03534 7.50155 0.455294 -0.032112 -0.276184
6.11862 6.70096 7.99631 -0.264281 -0.025750 -0.032016
8.52568 7.34697 9.04538 0.025690 -0.016521 0.036405
5.93784 1.10584 10.09961 -0.080548 0.014505 0.349098
3.75189 1.92638 1.20599 0.109901 -0.049186 -0.012338
9.21367 10.17336 7.96018 0.004567 -0.096395 0.070263
9.87498 2.41073 7.23909 -0.127954 0.056250 0.031417
7.81367 4.29174 6.88126 -0.821554 -0.328909 -0.429985
5.54785 5.26321 5.81705 0.173910 0.089706 0.142045
3.48188 3.33268 9.24740 -0.394450 -0.171362 -0.513942
4.84771 7.68527 5.83162 0.049006 -0.057852 -0.064320
8.00347 8.13480 6.68598 -0.006119 0.027174 -0.047580
8.97932 10.10250 5.26952 0.245754 -0.087071 -0.738403
4.46903 0.98464 8.00960 0.050411 -0.001840 -0.063823
5.19746 3.29712 7.28874 0.760821 0.480210 -0.391618
9.01686 6.17593 3.17847 -0.062312 0.131521 0.072435
6.66845 7.34717 3.92967 -0.112473 0.075331 0.023059
3.85839 9.57127 0.31951 0.213960 0.093247 0.450078
4.13968 3.37510 9.95107 0.191592 -0.006976 0.386228
8.52890 3.73580 6.49697 -0.030260 0.314722 0.245485
3.47622 9.55558 9.64255 -0.177204 0.022852 -0.410593
1.91137 8.10825 1.80845 -0.001106 0.063807 0.050982
5.38042 0.15467 2.11659 0.029515 -0.167196 -0.032099
5.78144 2.12984 2.91892 -0.527751 -0.187241 0.665733
-----------------------------------------------------------------------------------
total drift: 0.037027 -0.021093 0.034276
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.1246740507 eV
energy without entropy= -580.1600062042 energy(sigma->0) = -580.13645144
d Force = 0.3697211E+00[-0.985E-01, 0.838E+00] d Energy = 0.3575559E+00 0.122E-01
d Force = 0.2344691E+02[ 0.224E+02, 0.245E+02] d Ewald = 0.2342938E+02 0.175E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.357556 1 .order -0.369721 -0.837919 0.098476
(g-gl).g = 0.144E+01 g.g = 0.144E+01 gl.gl = 0.294E+01
g(Force) = 0.144E+01 g(Stress)= 0.000E+00 ortho =-0.136E-01
gamma = 0.48891
trial = 0.58635
opt step = 0.52011 (harmonic = 0.52469) maximal distance =0.04519933
next E = -580.130254 (d E = -0.36314)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.3412404E-02 (-0.1686977E+00)
number of electron 389.9999896 magnetization
augmentation part 27.8084299 magnetization
free energy = -0.580128093576E+03 energy without entropy= -0.580163810585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2766266E-02 (-0.3986823E-02)
number of electron 389.9999896 magnetization
augmentation part 27.8058514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
0.8917
free energy = -0.580130859842E+03 energy without entropy= -0.580165255634E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.5040629E-03 (-0.4071107E-03)
number of electron 389.9999896 magnetization
augmentation part 27.8084306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8135
0.9656 0.6614
free energy = -0.580130355779E+03 energy without entropy= -0.580165499328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.2309328E-03 (-0.1656196E-03)
number of electron 389.9999896 magnetization
augmentation part 27.8068519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1188
1.8761 1.0057 0.4747
free energy = -0.580130124846E+03 energy without entropy= -0.580164609249E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1037124E-03 (-0.5285237E-04)
number of electron 389.9999896 magnetization
augmentation part 27.8073322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0992
2.0748 0.9257 0.9257 0.4706
free energy = -0.580130021134E+03 energy without entropy= -0.580164470193E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.6436749E-06 (-0.1314479E-04)
number of electron 389.9999896 magnetization
augmentation part 27.8074037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0520
2.1250 1.0436 1.0436 0.4864 0.5615
free energy = -0.580130021777E+03 energy without entropy= -0.580164375693E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 3208
total energy-change (2. order) : 0.4881927E-05 (-0.2299412E-05)
number of electron 389.9999896 magnetization
augmentation part 27.8074037 magnetization
free energy = -0.580130016895E+03 energy without entropy= -0.580164277152E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8930 2 -87.8978 3 -87.7960 4 -87.8130 5 -87.2323
6 -87.9545 7 -88.0438 8 -87.8669 9 -87.8641 10 -88.0501
11 -87.2262 12 -87.8593 13 -87.9546 14 -87.6455 15 -87.9937
16 -87.7321 17 -88.0779 18 -86.8875 19 -88.2997 20 -87.5776
21 -87.8689 22 -87.7719 23 -87.5879 24 -88.1258 25 -73.6033
26 -73.6579 27 -73.4876 28 -73.9104 29 -73.6947 30 -73.6190
31 -73.6698 32 -73.6837 33 -73.5404 34 -73.7416 35 -73.7127
36 -74.0002 37 -73.7628 38 -73.9054 39 -73.5712 40 -73.5978
41 -73.4275 42 -73.6523 43 -73.8895 44 -73.6091 45 -73.5748
46 -73.8378 47 -73.5323 48 -73.7103 49 -73.7776 50 -73.7295
51 -73.5926 52 -73.4529 53 -73.9147 54 -73.7588 55 -73.8189
56 -73.8087 57 -73.7434 58 -73.2939 59 -73.5327 60 -73.7514
61 -73.9921 62 -73.2283 63 -73.5273 64 -73.0398 65 -73.6327
66 -73.6413 67 -73.6148 68 -73.4710 69 -73.3169 70 -73.7221
71 -73.8427 72 -73.0832 73 -37.2415 74 -37.2269 75 -37.2741
76 -33.4908 77 -33.4497 78 -33.2982
E-fermi : 0.4575 XC(G=0): -8.4275 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5486 2.00000
2 -19.3409 2.00000
3 -19.1750 2.00000
4 -19.0856 2.00000
5 -18.9471 2.00000
6 -18.9053 2.00000
7 -18.8373 2.00000
8 -18.8170 2.00000
9 -18.6999 2.00000
10 -18.6097 2.00000
11 -18.6047 2.00000
12 -18.5110 2.00000
13 -18.4311 2.00000
14 -18.3140 2.00000
15 -18.2606 2.00000
16 -18.2115 2.00000
17 -18.0247 2.00000
18 -18.0034 2.00000
19 -17.9272 2.00000
20 -17.8645 2.00000
21 -17.7722 2.00000
22 -17.7455 2.00000
23 -17.6648 2.00000
24 -17.6413 2.00000
25 -17.6247 2.00000
26 -17.5500 2.00000
27 -17.5338 2.00000
28 -17.5224 2.00000
29 -17.4936 2.00000
30 -17.4702 2.00000
31 -17.4550 2.00000
32 -17.4374 2.00000
33 -17.4174 2.00000
34 -17.3901 2.00000
35 -17.3671 2.00000
36 -17.3617 2.00000
37 -17.3472 2.00000
38 -17.3037 2.00000
39 -17.2740 2.00000
40 -17.2630 2.00000
41 -17.2564 2.00000
42 -17.2302 2.00000
43 -17.2057 2.00000
44 -17.1802 2.00000
45 -17.1511 2.00000
46 -17.1376 2.00000
47 -17.0766 2.00000
48 -16.9015 2.00000
49 -8.7682 2.00000
50 -8.6589 2.00000
51 -8.4607 2.00000
52 -8.3576 2.00000
53 -8.1162 2.00000
54 -7.9451 2.00000
55 -7.8636 2.00000
56 -7.7787 2.00000
57 -7.6104 2.00000
58 -7.4373 2.00000
59 -7.3409 2.00000
60 -7.2105 2.00000
61 -7.1289 2.00000
62 -6.9754 2.00000
63 -6.8116 2.00000
64 -6.6666 2.00000
65 -6.6291 2.00000
66 -6.5045 2.00000
67 -6.2726 2.00000
68 -6.1702 2.00000
69 -6.0465 2.00000
70 -5.9500 2.00000
71 -5.8588 2.00000
72 -5.5844 2.00000
73 -5.4857 2.00000
74 -5.4722 2.00000
75 -5.4168 2.00000
76 -5.4066 2.00000
77 -5.3756 2.00000
78 -5.3175 2.00000
79 -5.2349 2.00000
80 -5.2098 2.00000
81 -5.1797 2.00000
82 -5.1229 2.00000
83 -5.0830 2.00000
84 -5.0424 2.00000
85 -4.9791 2.00000
86 -4.9458 2.00000
87 -4.8997 2.00000
88 -4.8860 2.00000
89 -4.8267 2.00000
90 -4.8106 2.00000
91 -4.7239 2.00000
92 -4.7179 2.00000
93 -4.6605 2.00000
94 -4.6384 2.00000
95 -4.5346 2.00000
96 -4.4822 2.00000
97 -4.3167 2.00000
98 -3.9756 2.00000
99 -3.8689 2.00000
100 -3.8298 2.00000
101 -3.7026 2.00000
102 -3.5333 2.00000
103 -3.4353 2.00000
104 -3.3438 2.00000
105 -3.2821 2.00000
106 -3.2390 2.00000
107 -3.1462 2.00000
108 -3.1144 2.00000
109 -3.0490 2.00000
110 -3.0195 2.00000
111 -2.9999 2.00000
112 -2.9072 2.00000
113 -2.8535 2.00000
114 -2.7896 2.00000
115 -2.7475 2.00000
116 -2.6872 2.00000
117 -2.6659 2.00000
118 -2.6270 2.00000
119 -2.5479 2.00000
120 -2.5301 2.00000
121 -2.5003 2.00000
122 -2.4700 2.00000
123 -2.4391 2.00000
124 -2.4004 2.00000
125 -2.3427 2.00000
126 -2.3064 2.00000
127 -2.2767 2.00000
128 -2.2475 2.00000
129 -2.1860 2.00000
130 -2.1430 2.00000
131 -2.1365 2.00000
132 -2.1092 2.00000
133 -2.0351 2.00000
134 -1.9696 2.00000
135 -1.9357 2.00000
136 -1.9025 2.00000
137 -1.8886 2.00000
138 -1.8535 2.00000
139 -1.8382 2.00000
140 -1.7870 2.00000
141 -1.7584 2.00000
142 -1.7291 2.00000
143 -1.7113 2.00000
144 -1.6748 2.00000
145 -1.5905 2.00000
146 -1.5802 2.00000
147 -1.5687 2.00000
148 -1.5097 2.00000
149 -1.4955 2.00000
150 -1.4682 2.00000
151 -1.4560 2.00000
152 -1.4274 2.00000
153 -1.3806 2.00000
154 -1.3586 2.00000
155 -1.3438 2.00000
156 -1.2729 2.00000
157 -1.2491 2.00000
158 -1.2201 2.00000
159 -1.1865 2.00000
160 -1.1661 2.00000
161 -1.1257 2.00000
162 -1.0500 2.00000
163 -1.0442 2.00000
164 -1.0374 2.00000
165 -0.9864 2.00000
166 -0.9733 2.00000
167 -0.9473 2.00000
168 -0.9116 2.00000
169 -0.8826 2.00000
170 -0.8389 2.00000
171 -0.8156 2.00000
172 -0.7764 2.00000
173 -0.7712 2.00000
174 -0.7279 2.00000
175 -0.7040 2.00000
176 -0.6435 2.00000
177 -0.5799 2.00000
178 -0.5686 2.00000
179 -0.5424 2.00000
180 -0.5268 2.00000
181 -0.4949 2.00000
182 -0.4840 2.00000
183 -0.4414 2.00000
184 -0.4227 2.00000
185 -0.4036 2.00000
186 -0.3218 2.00000
187 -0.3033 2.00000
188 -0.2483 2.00001
189 -0.1850 2.00005
190 -0.1250 2.00030
191 -0.0376 2.00258
192 -0.0091 2.00473
193 0.0895 2.02588
194 0.2757 2.02590
195 0.3216 1.90507
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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
18.929 26.413 0.001 0.005 0.004 0.002 0.009 0.007
26.413 36.860 0.001 0.006 0.005 0.002 0.012 0.009
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0.009 0.012 -0.001 7.911 0.001 -0.003 14.761 0.001
0.007 0.009 -0.001 0.001 7.910 -0.002 0.001 14.759
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 486.74247 486.74247 486.74247
Ewald -3328.22231 -3665.89098 -4912.09580 -159.36734 -614.75085 -692.08309
Hartree 4076.16762 4077.29964 3201.08957 -84.80887 -649.68535 -435.86178
E(xc) -1811.84489 -1812.24533 -1812.17107 -0.11707 -0.13026 -0.01431
Local -6429.74877 -6135.23125 -4006.72479 235.09283 1288.67999 1124.31611
n-local -416.45831 -429.86139 -443.79129 -2.83170 11.45172 -7.40104
augment 209.75190 213.13113 213.95403 0.90626 -2.68914 0.36714
Kinetic 7188.04071 7246.56337 7266.64906 14.17916 -44.74514 11.61242
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.5715772 -19.4923411 -6.3478309 3.0532678 -11.8690341 0.9354395
in kB -38.4971852 -29.3450913 -9.5564548 4.5965963 -17.8684483 1.4082741
external PRESSURE = -25.7995771 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.715E+02 -.148E+02 -.279E+02 0.802E+02 0.133E+02 0.461E+02 -.877E+01 0.162E+01 -.182E+02 -.128E-04 0.848E-03 0.471E-03
0.104E+03 0.110E+03 -.824E+02 -.106E+03 -.135E+03 0.107E+03 0.191E+01 0.258E+02 -.246E+02 -.770E-02 -.174E-02 -.618E-02
-.400E+02 -.154E+02 -.554E+02 0.458E+02 0.159E+02 0.621E+02 -.563E+01 -.511E+00 -.640E+01 -.107E-02 0.237E-04 -.184E-03
-.699E+02 0.165E+02 0.370E+02 0.757E+02 -.205E+02 -.397E+02 -.596E+01 0.430E+01 0.296E+01 0.171E-02 0.455E-04 0.112E-02
0.463E+02 0.468E+01 0.474E+02 -.499E+02 -.503E+01 -.555E+02 0.343E+01 0.378E+00 0.774E+01 -.135E-02 -.624E-03 -.826E-03
0.109E+02 -.343E+02 -.204E+02 -.107E+02 0.372E+02 0.223E+02 -.260E+00 -.291E+01 -.178E+01 -.480E-03 -.172E-03 -.113E-02
-.180E+02 0.142E+02 0.227E+01 0.197E+02 -.156E+02 0.587E+00 -.167E+01 0.121E+01 -.291E+01 -.128E-02 -.674E-03 -.186E-02
-.487E+01 -.736E+01 0.309E+02 0.390E+01 0.853E+01 -.331E+02 0.379E+00 -.132E+01 0.279E+01 -.714E-03 0.265E-03 -.136E-02
-----------------------------------------------------------------------------------------------
-.206E+02 0.161E+01 0.336E+01 -.879E-13 -.162E-12 -.760E-12 0.207E+02 -.163E+01 -.334E+01 -.108E-01 -.440E-02 0.178E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78423 4.59690 2.82684 -0.003352 -0.336577 -0.069767
8.64985 3.82951 10.13037 0.071808 -0.050502 -0.044219
2.99483 2.31253 2.58709 0.025404 -0.090984 0.365171
3.86824 10.10209 4.48442 -0.789429 -0.147438 0.049655
1.81151 6.86887 1.03156 0.067010 -0.050934 -0.073223
6.00779 0.61032 8.54707 -0.108578 -0.056634 -0.076459
0.26237 2.32125 3.61311 -0.275610 -0.521901 -0.042856
3.75848 5.18116 2.54082 -0.194504 -0.230204 -0.244697
9.84655 6.37507 9.21885 0.078500 0.102360 -0.091521
1.15576 2.00038 6.63960 0.151434 -0.050806 0.278263
6.10409 1.52776 4.26271 -0.362483 0.700856 -0.479796
5.07811 7.50179 4.21799 -0.169513 0.298099 -0.049288
6.51785 5.17846 1.34932 -0.134455 -0.177552 0.025923
1.84986 9.31434 6.76318 0.106966 -0.040460 0.310322
8.63176 -0.10107 3.65846 -0.497441 0.102507 0.367650
2.45531 6.90083 8.36018 -0.131312 0.212672 0.030084
7.25858 7.85669 8.12032 0.040808 0.251088 0.143268
4.72812 0.61204 0.91173 -0.017852 -0.112808 -0.289653
8.78696 1.54443 8.15388 0.072549 -0.093792 -0.017700
6.32207 3.90200 6.27141 0.167209 -0.722731 0.111933
4.98757 6.41238 6.84254 -0.037387 -0.261200 -0.001327
9.20701 9.22193 6.59921 0.052833 0.190185 -0.196448
3.89298 2.55974 7.87399 -0.007075 0.236690 0.002005
7.83085 7.27272 2.80481 0.587379 0.371595 -0.216307
7.14089 4.45556 2.70945 -0.066470 -0.041374 -0.011757
9.34979 4.05771 1.38628 -0.018043 -0.070953 -0.135338
9.40715 4.82040 9.09692 0.022740 -0.077427 0.102307
8.82618 2.27591 9.62293 -0.011980 0.125166 0.075528
3.63405 3.69734 3.20920 -0.058094 -0.172355 -0.055189
1.39104 2.57343 2.47335 0.072788 0.122909 -0.038481
1.51034 0.57692 7.34697 0.056675 -0.217321 -0.019096
3.15062 1.00008 3.53394 0.157034 -0.125363 0.139088
0.26676 6.71780 0.48520 0.008412 0.016637 0.061340
7.18541 1.45877 7.75412 0.085097 0.123852 -0.041589
6.43967 9.22942 8.54801 0.040692 -0.112620 -0.049754
9.51929 3.63608 3.90999 0.105571 -0.240835 0.056349
9.61217 1.04240 3.01891 -0.207802 -0.137539 0.254411
4.89933 5.12248 1.34997 -0.039187 -0.024309 0.040066
2.29874 5.58573 1.93582 0.024133 0.041763 0.000087
0.88302 6.50155 8.13951 -0.236314 -0.066554 0.082731
2.81145 6.84767 9.93175 -0.050692 -0.028422 0.357585
2.53774 2.81434 6.95417 0.077290 0.000235 0.052690
0.95277 1.96031 5.04277 -0.004894 0.128446 -0.395847
5.06362 0.69546 5.26966 -0.260363 0.334001 -0.652792
6.61008 2.83639 5.05942 0.248091 0.346845 0.617955
4.19653 6.27907 3.62381 0.195691 0.222386 0.263613
4.47564 8.88291 3.57532 -0.045114 -0.076907 0.251614
7.07882 4.33234 0.06686 0.051167 -0.092275 -0.089815
7.09676 6.73408 1.40857 0.113851 0.135694 0.129926
2.71265 9.45859 5.43348 0.845822 0.362139 -0.839767
0.46482 8.56753 6.35526 -0.107115 -0.338084 0.391870
7.08011 0.35338 3.77607 0.828551 -0.117921 -0.506323
8.60603 8.73176 2.73274 0.026234 0.180323 0.517958
2.63748 8.47012 7.90981 -0.080953 0.241581 -0.078260
3.53025 6.03504 7.50079 0.381502 -0.021669 -0.231620
6.11843 6.70032 7.99554 -0.237335 -0.006671 -0.007973
8.52564 7.34694 9.04544 0.025572 -0.015695 0.032552
5.93750 1.10605 10.10070 -0.063998 0.007058 0.283067
3.75164 1.92628 1.20646 0.104813 -0.037496 -0.020977
9.21333 10.17322 7.95870 0.013104 -0.085905 0.096639
9.87470 2.41105 7.23898 -0.104867 0.041957 0.028910
7.81295 4.29031 6.87873 -0.759084 -0.339001 -0.416425
5.54609 5.26473 5.81471 0.208059 0.026003 0.186756
3.48301 3.33227 9.24567 -0.364828 -0.141667 -0.404005
4.84849 7.68321 5.83092 0.029282 -0.015245 -0.018638
8.00358 8.13516 6.68570 -0.009624 0.013957 -0.036354
8.97472 10.10288 5.27043 0.292142 -0.090238 -0.706261
4.46991 0.98476 8.00905 0.022781 -0.007742 -0.056365
5.19818 3.29629 7.28687 0.624726 0.415176 -0.300578
9.01635 6.17785 3.17795 -0.043843 0.073231 0.077200
6.66763 7.34743 3.92985 -0.066170 0.058205 0.014560
3.85906 9.57159 0.32021 0.166308 0.065115 0.374760
4.14079 3.37551 9.95118 0.137463 -0.014141 0.326902
8.53051 3.73401 6.49587 -0.091790 0.346990 0.263164
3.47615 9.55532 9.64231 -0.152822 0.023374 -0.354521
1.91139 8.10842 1.80846 -0.000639 0.051753 0.044159
5.38058 0.15558 2.11733 0.018615 -0.158624 -0.051084
5.79356 2.12430 2.92371 -0.595095 -0.151974 0.604009
-----------------------------------------------------------------------------------
total drift: 0.026560 -0.024557 0.033966
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.1300168954 eV
energy without entropy= -580.1642771524 energy(sigma->0) = -580.14143698
d Force = 0.5354523E-02[-0.417E-03, 0.111E-01] d Energy = 0.5342845E-02 0.117E-04
d Force =-0.2538926E+01[-0.255E+01,-0.253E+01] d Ewald =-0.2538899E+01-0.264E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1314491E+00 (-0.5395143E+01)
number of electron 389.9999885 magnetization
augmentation part 27.8110631 magnetization
free energy = -0.580261470854E+03 energy without entropy= -0.580291054733E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.8561370E-01 (-0.1236323E+00)
number of electron 389.9999886 magnetization
augmentation part 27.8161811 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
0.9302
free energy = -0.580347084550E+03 energy without entropy= -0.580393933261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1967694E-01 (-0.6849856E-02)
number of electron 389.9999885 magnetization
augmentation part 27.8158423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0959
1.0959 1.0959
free energy = -0.580327407606E+03 energy without entropy= -0.580389365081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.5499606E-02 (-0.3547099E-02)
number of electron 389.9999886 magnetization
augmentation part 27.8050440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
1.8363 0.9364 0.6454
free energy = -0.580321908000E+03 energy without entropy= -0.580387007389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.2783791E-02 (-0.1600514E-02)
number of electron 389.9999885 magnetization
augmentation part 27.8099635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0771
1.9498 0.9412 0.9412 0.4763
free energy = -0.580319124209E+03 energy without entropy= -0.580390928823E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 6) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.8762985E-03 (-0.5204066E-03)
number of electron 389.9999885 magnetization
augmentation part 27.8090885 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1254
2.2995 1.1015 1.1015 0.6524 0.4724
free energy = -0.580318247911E+03 energy without entropy= -0.580392676053E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 7) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.5828368E-03 (-0.1634843E-03)
number of electron 389.9999885 magnetization
augmentation part 27.8097427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1557
2.4595 1.1841 1.1841 0.8205 0.8205 0.4654
free energy = -0.580317665074E+03 energy without entropy= -0.580394700582E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 8) ---------------------------------------
eigenvalue-minimisations : 5048
total energy-change (2. order) : 0.2988459E-03 (-0.6647941E-04)
number of electron 389.9999885 magnetization
augmentation part 27.8086940 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
2.5062 1.3142 1.3142 0.9329 0.9329 0.6197 0.4678
free energy = -0.580317366228E+03 energy without entropy= -0.580395637614E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 9) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.2085823E-03 (-0.1717822E-04)
number of electron 389.9999885 magnetization
augmentation part 27.8093976 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2587
2.7049 2.2157 1.0233 1.0233 0.9338 0.9338 0.7674 0.4674
free energy = -0.580317157646E+03 energy without entropy= -0.580396457860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 10) ---------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) : 0.1294886E-03 (-0.1290440E-04)
number of electron 389.9999885 magnetization
augmentation part 27.8090767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3007
3.0788 2.4477 1.1233 1.1233 0.9839 0.9839 0.4681 0.7485 0.7485
free energy = -0.580317028157E+03 energy without entropy= -0.580397479998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 11) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2253898E-04 (-0.2037515E-04)
number of electron 389.9999885 magnetization
augmentation part 27.8089715 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
3.1636 2.5052 1.2532 1.2532 0.9778 0.9778 0.4681 0.6941 0.6195 0.6195
free energy = -0.580317005618E+03 energy without entropy= -0.580397963851E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 12) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) : 0.1062370E-04 (-0.3255865E-05)
number of electron 389.9999885 magnetization
augmentation part 27.8089958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2999
3.1296 2.7891 1.3383 1.3383 0.9083 0.9083 0.4682 0.9446 0.9446 0.7648
0.7648
free energy = -0.580316994994E+03 energy without entropy= -0.580398108790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 13) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.1088615E-04 (-0.5169667E-06)
number of electron 389.9999885 magnetization
augmentation part 27.8089886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4309
4.4806 2.5929 1.9709 1.1402 1.1402 1.1570 0.9475 0.9475 0.4682 0.7178
0.8038 0.8038
free energy = -0.580316984108E+03 energy without entropy= -0.580398335018E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 14) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.3224792E-05 (-0.1418293E-05)
number of electron 389.9999885 magnetization
augmentation part 27.8089886 magnetization
free energy = -0.580316980883E+03 energy without entropy= -0.580398536537E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8526 2 -87.8347 3 -87.8075 4 -87.7538 5 -87.2010
6 -88.0378 7 -87.9699 8 -87.8688 9 -87.8206 10 -88.1486
11 -87.4135 12 -87.7164 13 -87.9323 14 -87.7942 15 -87.8806
16 -87.8246 17 -88.0103 18 -86.9064 19 -88.3196 20 -87.4741
21 -87.7153 22 -87.8063 23 -87.7626 24 -88.0476 25 -73.5912
26 -73.6366 27 -73.4150 28 -73.9021 29 -73.7036 30 -73.4941
31 -73.7845 32 -73.7598 33 -73.4980 34 -73.7784 35 -73.7350
36 -73.9153 37 -73.7320 38 -73.9257 39 -73.5639 40 -73.6405
41 -73.4694 42 -73.7429 43 -73.8587 44 -73.5877 45 -73.7625
46 -73.7180 47 -73.5448 48 -73.6708 49 -73.6310 50 -73.8632
51 -73.5782 52 -73.6590 53 -73.9022 54 -73.8664 55 -73.7614
56 -73.6295 57 -73.6818 58 -73.3337 59 -73.5607 60 -73.7762
61 -74.0456 62 -73.1339 63 -73.3429 64 -73.3426 65 -73.4811
66 -73.5595 67 -73.6250 68 -73.6116 69 -73.4789 70 -73.6190
71 -73.6059 72 -73.0252 73 -37.2185 74 -37.2851 75 -37.0618
76 -33.4468 77 -33.5799 78 -33.7219
E-fermi : 0.2490 XC(G=0): -8.4267 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5319 2.00000
2 -19.3079 2.00000
3 -19.1463 2.00000
4 -19.0732 2.00000
5 -18.9661 2.00000
6 -18.9336 2.00000
7 -18.8156 2.00000
8 -18.7976 2.00000
9 -18.7277 2.00000
10 -18.6395 2.00000
11 -18.6148 2.00000
12 -18.4995 2.00000
13 -18.4201 2.00000
14 -18.2926 2.00000
15 -18.2691 2.00000
16 -18.1969 2.00000
17 -18.0587 2.00000
18 -17.9920 2.00000
19 -17.9493 2.00000
20 -17.8679 2.00000
21 -17.7678 2.00000
22 -17.7616 2.00000
23 -17.6417 2.00000
24 -17.6276 2.00000
25 -17.6056 2.00000
26 -17.5427 2.00000
27 -17.5363 2.00000
28 -17.5031 2.00000
29 -17.4940 2.00000
30 -17.4637 2.00000
31 -17.4456 2.00000
32 -17.4159 2.00000
33 -17.3826 2.00000
34 -17.3737 2.00000
35 -17.3472 2.00000
36 -17.3303 2.00000
37 -17.3194 2.00000
38 -17.3015 2.00000
39 -17.2749 2.00000
40 -17.2605 2.00000
41 -17.2439 2.00000
42 -17.2176 2.00000
43 -17.1887 2.00000
44 -17.1789 2.00000
45 -17.1663 2.00000
46 -17.1418 2.00000
47 -17.1099 2.00000
48 -16.9553 2.00000
49 -8.7409 2.00000
50 -8.7005 2.00000
51 -8.4668 2.00000
52 -8.3547 2.00000
53 -8.1018 2.00000
54 -8.0067 2.00000
55 -7.8860 2.00000
56 -7.7775 2.00000
57 -7.5681 2.00000
58 -7.4530 2.00000
59 -7.3635 2.00000
60 -7.1736 2.00000
61 -7.1014 2.00000
62 -6.9567 2.00000
63 -6.8468 2.00000
64 -6.6849 2.00000
65 -6.6432 2.00000
66 -6.5062 2.00000
67 -6.2511 2.00000
68 -6.1921 2.00000
69 -6.0242 2.00000
70 -5.9515 2.00000
71 -5.8360 2.00000
72 -5.6124 2.00000
73 -5.5228 2.00000
74 -5.5068 2.00000
75 -5.4665 2.00000
76 -5.4119 2.00000
77 -5.3540 2.00000
78 -5.3075 2.00000
79 -5.2300 2.00000
80 -5.1784 2.00000
81 -5.1602 2.00000
82 -5.0974 2.00000
83 -5.0744 2.00000
84 -5.0361 2.00000
85 -4.9691 2.00000
86 -4.9557 2.00000
87 -4.9161 2.00000
88 -4.8885 2.00000
89 -4.8398 2.00000
90 -4.7812 2.00000
91 -4.7073 2.00000
92 -4.7029 2.00000
93 -4.6590 2.00000
94 -4.6266 2.00000
95 -4.5173 2.00000
96 -4.4586 2.00000
97 -4.2379 2.00000
98 -4.0829 2.00000
99 -3.8939 2.00000
100 -3.7691 2.00000
101 -3.6979 2.00000
102 -3.5581 2.00000
103 -3.4427 2.00000
104 -3.3660 2.00000
105 -3.2948 2.00000
106 -3.2506 2.00000
107 -3.1430 2.00000
108 -3.1046 2.00000
109 -3.0563 2.00000
110 -3.0349 2.00000
111 -3.0077 2.00000
112 -2.8920 2.00000
113 -2.8348 2.00000
114 -2.7744 2.00000
115 -2.7526 2.00000
116 -2.6981 2.00000
117 -2.6748 2.00000
118 -2.6169 2.00000
119 -2.5706 2.00000
120 -2.5396 2.00000
121 -2.5013 2.00000
122 -2.4567 2.00000
123 -2.4227 2.00000
124 -2.3913 2.00000
125 -2.3469 2.00000
126 -2.3140 2.00000
127 -2.2731 2.00000
128 -2.2477 2.00000
129 -2.1727 2.00000
130 -2.1330 2.00000
131 -2.1253 2.00000
132 -2.0879 2.00000
133 -2.0450 2.00000
134 -1.9622 2.00000
135 -1.9385 2.00000
136 -1.9176 2.00000
137 -1.8585 2.00000
138 -1.8497 2.00000
139 -1.8179 2.00000
140 -1.7845 2.00000
141 -1.7472 2.00000
142 -1.7233 2.00000
143 -1.7060 2.00000
144 -1.6943 2.00000
145 -1.5932 2.00000
146 -1.5713 2.00000
147 -1.5604 2.00000
148 -1.5188 2.00000
149 -1.4913 2.00000
150 -1.4634 2.00000
151 -1.4433 2.00000
152 -1.4092 2.00000
153 -1.3636 2.00000
154 -1.3442 2.00000
155 -1.3370 2.00000
156 -1.2853 2.00000
157 -1.2647 2.00000
158 -1.2338 2.00000
159 -1.1679 2.00000
160 -1.1414 2.00000
161 -1.0772 2.00000
162 -1.0597 2.00000
163 -1.0475 2.00000
164 -1.0219 2.00000
165 -0.9843 2.00000
166 -0.9760 2.00000
167 -0.9687 2.00000
168 -0.9284 2.00000
169 -0.8786 2.00000
170 -0.8681 2.00000
171 -0.8361 2.00000
172 -0.7787 2.00000
173 -0.7534 2.00000
174 -0.7106 2.00000
175 -0.6965 2.00000
176 -0.6323 2.00000
177 -0.5934 2.00000
178 -0.5664 2.00000
179 -0.5496 2.00000
180 -0.5364 2.00000
181 -0.5220 2.00000
182 -0.5096 2.00000
183 -0.4262 2.00002
184 -0.4082 2.00003
185 -0.3940 2.00005
186 -0.3646 2.00013
187 -0.2919 2.00089
188 -0.2296 2.00368
189 -0.1440 2.01787
190 -0.1054 2.03106
191 -0.0243 2.06584
192 0.0001 2.07080
193 0.0396 2.05872
194 0.0981 1.95515
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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
18.923 26.405 0.000 0.004 0.003 0.001 0.008 0.006
26.405 36.849 0.000 0.006 0.004 0.001 0.011 0.008
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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 486.74247 486.74247 486.74247
Ewald -3312.36520 -3655.52343 -4942.01405 -157.69584 -631.23061 -678.96492
Hartree 4080.86220 4079.95053 3190.16918 -83.16678 -654.48093 -427.84543
E(xc) -1811.91705 -1812.32444 -1812.23531 -0.12396 -0.11087 -0.04044
Local -6450.14431 -6147.01819 -3968.16963 231.31094 1307.93553 1101.99011
n-local -415.56620 -428.99308 -444.34871 -2.79681 10.55624 -6.56597
augment 209.75968 212.96582 214.12784 0.90090 -2.51471 0.41644
Kinetic 7188.14091 7244.74713 7268.56026 14.37167 -42.81516 11.76075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.4874946 -19.4531880 -7.1679547 2.8001122 -12.6605063 0.7505448
in kB -36.8651339 -29.2861476 -10.7911247 4.2154786 -19.0599842 1.1299210
external PRESSURE = -25.6474687 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-.712E+02 -.136E+02 -.262E+02 0.800E+02 0.113E+02 0.440E+02 -.870E+01 0.247E+01 -.181E+02 -.997E-03 0.127E-02 0.334E-02
0.105E+03 0.111E+03 -.790E+02 -.108E+03 -.137E+03 0.103E+03 0.255E+01 0.261E+02 -.241E+02 0.272E-03 -.107E-02 0.185E-02
-.385E+02 -.152E+02 -.532E+02 0.434E+02 0.157E+02 0.590E+02 -.526E+01 -.471E+00 -.599E+01 0.307E-03 -.345E-03 0.311E-03
-.728E+02 0.161E+02 0.366E+02 0.793E+02 -.202E+02 -.395E+02 -.629E+01 0.432E+01 0.299E+01 -.691E-03 -.127E-03 -.267E-03
0.453E+02 0.440E+01 0.455E+02 -.483E+02 -.474E+01 -.524E+02 0.321E+01 0.350E+00 0.725E+01 0.266E-03 -.677E-05 0.414E-03
0.109E+02 -.342E+02 -.204E+02 -.106E+02 0.371E+02 0.222E+02 -.255E+00 -.290E+01 -.178E+01 0.292E-03 0.646E-03 0.384E-03
-.182E+02 0.146E+02 0.230E+01 0.199E+02 -.160E+02 0.601E+00 -.164E+01 0.124E+01 -.287E+01 -.967E-04 -.994E-04 0.332E-03
-.508E+01 -.751E+01 0.302E+02 0.409E+01 0.884E+01 -.327E+02 0.617E+00 -.138E+01 0.289E+01 -.853E-04 -.572E-03 0.571E-03
-----------------------------------------------------------------------------------------------
-.219E+02 -.377E+01 0.155E+02 -.131E-12 -.304E-12 -.497E-12 0.219E+02 0.374E+01 -.155E+02 0.342E-02 -.662E-02 -.104E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78360 4.58570 2.82307 0.093738 -0.039591 0.132639
8.65131 3.82779 10.12916 0.026894 0.095137 -0.055063
2.99997 2.30086 2.60187 -0.345581 0.282061 -0.153186
3.85925 10.10093 4.49055 -0.140176 0.014830 -0.499883
1.81257 6.86939 1.03099 -0.132199 -0.005953 0.162689
6.00752 0.60944 8.54703 0.062588 -0.082400 0.012671
0.25477 2.30094 3.61142 -0.016025 -0.028524 -0.304715
3.75394 5.17655 2.53690 -0.009811 0.180274 0.185232
9.84802 6.37778 9.21741 -0.181648 -0.050853 0.103569
1.15689 1.99887 6.64558 0.037824 0.030892 -0.209845
6.10614 1.55594 4.22661 -0.328319 -0.051187 0.098399
5.07007 7.51422 4.21226 0.449177 -0.171047 0.300970
6.51356 5.17169 1.34796 0.134390 0.177103 0.046625
1.85520 9.31288 6.76337 -0.060951 -0.132976 -0.207036
8.60706 -0.09741 3.66531 0.820205 -0.275381 -0.046828
2.44882 6.90622 8.36433 0.233697 -0.104228 -0.082834
7.26006 7.86351 8.12480 -0.078093 -0.216106 -0.043805
4.72962 0.60765 0.90640 -0.122457 -0.040418 -0.229872
8.78978 1.54336 8.15349 -0.013376 -0.039512 0.158728
6.33577 3.88331 6.26643 -0.181442 0.344919 0.256514
4.98838 6.40715 6.84033 0.238879 -0.002561 -0.133760
9.20834 9.22700 6.59419 -0.090827 0.040046 -0.219204
3.90029 2.56911 7.86926 0.121938 0.053504 -0.245062
7.85126 7.28329 2.79973 -0.078293 -0.021615 0.035047
7.13940 4.45439 2.70922 -0.094593 -0.176049 -0.003860
9.34926 4.05574 1.38280 0.010502 -0.105111 -0.065776
9.40945 4.81921 9.10114 0.078992 0.043090 0.025428
8.82596 2.27928 9.62415 0.008226 -0.096018 -0.065021
3.63276 3.69595 3.20812 -0.002685 -0.237269 0.012419
1.39076 2.58204 2.46910 0.132891 -0.120723 0.187310
1.51206 0.57391 7.34871 0.093462 -0.220589 -0.092514
3.15646 0.99726 3.53737 -0.033528 -0.133063 0.031203
0.26656 6.71816 0.48611 0.044503 0.032678 0.044877
7.18744 1.46207 7.75378 -0.036779 0.043633 -0.004196
6.43986 9.22726 8.54657 -0.075252 0.209809 0.030387
9.52275 3.63030 3.91251 0.000092 -0.297273 -0.076749
9.60970 1.02801 3.02830 -0.271771 -0.058165 0.039947
4.89750 5.12111 1.35131 -0.092763 -0.080901 -0.033063
2.29871 5.58639 1.93552 -0.023122 0.028713 -0.010176
0.87704 6.50027 8.14167 0.082909 -0.001272 -0.027011
2.81043 6.84729 9.94060 0.035065 -0.002645 -0.105732
2.54007 2.81401 6.95499 0.101333 -0.008488 0.038007
0.95496 1.96473 5.03469 0.164771 0.007436 0.283884
5.06108 0.71278 5.22310 -0.028232 0.484414 -0.321370
6.61894 2.82520 5.08175 0.315898 -0.194284 -0.214036
4.20138 6.28321 3.63012 -0.084457 -0.245178 -0.151931
4.46985 8.88245 3.58636 -0.168091 0.292923 -0.101212
7.08075 4.32972 0.06445 -0.044795 -0.093948 -0.031692
7.09702 6.73501 1.40843 0.164401 0.012210 0.192345
2.72221 9.45983 5.41367 -0.166560 0.017848 0.337304
0.46133 8.55108 6.37090 0.244652 -0.049012 0.383153
7.09029 0.34955 3.78107 -0.596747 0.747192 -0.479694
8.62866 8.73398 2.74752 -0.082742 0.167085 0.378170
2.63793 8.47514 7.91228 -0.011661 0.172431 -0.030456
3.53633 6.03558 7.49726 -0.187021 0.137980 0.120291
6.11260 6.70257 7.99822 -0.027454 0.195625 0.068477
8.52651 7.34662 9.04612 0.023680 0.023943 0.041790
5.93702 1.10543 10.10436 0.043645 0.034783 0.066495
3.75549 1.92561 1.20410 0.057746 0.009378 0.204360
9.21498 10.17137 7.96700 0.005915 -0.095705 -0.103097
9.87286 2.41099 7.24018 0.050549 0.027452 -0.034207
7.79473 4.28637 6.87687 -0.405929 -0.134789 -0.093979
5.55854 5.25969 5.82879 0.170142 -0.142226 0.016591
3.46865 3.32990 9.24109 0.290573 -0.031939 0.352321
4.84633 7.69063 5.83307 0.054185 -0.204195 -0.051653
8.00288 8.13418 6.68576 0.117210 0.249455 -0.055610
9.00028 10.09892 5.24744 0.303646 -0.248550 0.136660
4.46718 0.98406 8.00958 0.044323 0.212441 -0.145368
5.21269 3.31093 7.28566 -0.055425 -0.129392 0.222563
9.01708 6.17260 3.18206 -0.012302 -0.088468 -0.011530
6.66894 7.34805 3.92959 0.028289 0.178412 -0.230690
3.86112 9.57214 0.32788 -0.256076 -0.086088 -0.481147
4.14037 3.37358 9.95979 -0.424126 -0.025106 -0.252019
8.52187 3.75040 6.50733 0.213530 0.167717 0.148119
3.47219 9.55694 9.63342 0.187287 0.017076 0.432206
1.91129 8.10923 1.80963 -0.001924 0.031019 0.035965
5.38050 0.14771 2.11310 0.049508 -0.143417 0.029523
5.73098 2.14117 2.92219 -0.374022 -0.051294 0.352009
-----------------------------------------------------------------------------------
total drift: 0.041056 -0.030776 -0.005336
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.3169808835 eV
energy without entropy= -580.3985365367 energy(sigma->0) = -580.34416610
d Force = 0.1875950E+00[-0.271E-01, 0.402E+00] d Energy = 0.1869640E+00 0.631E-03
d Force = 0.3694889E+01[ 0.322E+01, 0.417E+01] d Ewald = 0.3693377E+01 0.151E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.186964 1 .order -0.187595 -0.402316 0.027125
(g-gl).g = 0.631E+00 g.g = 0.699E+00 gl.gl = 0.144E+01
g(Force) = 0.699E+00 g(Stress)= 0.000E+00 ortho = 0.629E-02
gamma = 0.43981
trial = 0.57311
opt step = 0.53691 (harmonic = 0.53691) maximal distance =0.02640363
next E = -580.318469 (d E = -0.18845)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 1) ---------------------------------------
eigenvalue-minimisations : 3840
total energy-change (2. order) :-0.6187291E-03 (-0.2149722E-01)
number of electron 389.9999887 magnetization
augmentation part 27.8091255 magnetization
free energy = -0.580317602837E+03 energy without entropy= -0.580398468127E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.3670346E-03 (-0.5265539E-03)
number of electron 389.9999887 magnetization
augmentation part 27.8084454 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8110
0.8110
free energy = -0.580317969872E+03 energy without entropy= -0.580398646132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 3) ---------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) : 0.7617389E-04 (-0.6569698E-04)
number of electron 389.9999887 magnetization
augmentation part 27.8096113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7349
0.9811 0.4887
free energy = -0.580317893698E+03 energy without entropy= -0.580398538951E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 4) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.4784842E-04 (-0.1964471E-04)
number of electron 389.9999887 magnetization
augmentation part 27.8089659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0837
1.8603 0.9685 0.4224
free energy = -0.580317845850E+03 energy without entropy= -0.580398430958E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 14( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.9912088E-05 (-0.7650738E-05)
number of electron 389.9999887 magnetization
augmentation part 27.8089659 magnetization
free energy = -0.580317835938E+03 energy without entropy= -0.580398333146E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8540 2 -87.8373 3 -87.8084 4 -87.7607 5 -87.2018
6 -88.0324 7 -87.9749 8 -87.8687 9 -87.8213 10 -88.1435
11 -87.4073 12 -87.7255 13 -87.9332 14 -87.7853 15 -87.8897
16 -87.8174 17 -88.0124 18 -86.9056 19 -88.3180 20 -87.4794
21 -87.7222 22 -87.8034 23 -87.7564 24 -88.0515 25 -73.5923
26 -73.6371 27 -73.4171 28 -73.9018 29 -73.7046 30 -73.5021
31 -73.7779 32 -73.7594 33 -73.4991 34 -73.7754 35 -73.7319
36 -73.9195 37 -73.7355 38 -73.9253 39 -73.5641 40 -73.6363
41 -73.4658 42 -73.7396 43 -73.8609 44 -73.5920 45 -73.7567
46 -73.7249 47 -73.5479 48 -73.6728 49 -73.6393 50 -73.8580
51 -73.5780 52 -73.6519 53 -73.9045 54 -73.8595 55 -73.7629
56 -73.6372 57 -73.6834 58 -73.3289 59 -73.5611 60 -73.7740
61 -74.0416 62 -73.1301 63 -73.3457 64 -73.3358 65 -73.4896
66 -73.5618 67 -73.6250 68 -73.6055 69 -73.4716 70 -73.6240
71 -73.6192 72 -73.0222 73 -37.2282 74 -37.2744 75 -37.0703
76 -33.4477 77 -33.5771 78 -33.7086
E-fermi : 0.2537 XC(G=0): -8.4268 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5319 2.00000
2 -19.3098 2.00000
3 -19.1463 2.00000
4 -19.0734 2.00000
5 -18.9642 2.00000
6 -18.9318 2.00000
7 -18.8169 2.00000
8 -18.7975 2.00000
9 -18.7273 2.00000
10 -18.6397 2.00000
11 -18.6143 2.00000
12 -18.4996 2.00000
13 -18.4200 2.00000
14 -18.2923 2.00000
15 -18.2705 2.00000
16 -18.1978 2.00000
17 -18.0573 2.00000
18 -17.9920 2.00000
19 -17.9481 2.00000
20 -17.8665 2.00000
21 -17.7666 2.00000
22 -17.7612 2.00000
23 -17.6413 2.00000
24 -17.6281 2.00000
25 -17.6061 2.00000
26 -17.5423 2.00000
27 -17.5346 2.00000
28 -17.5031 2.00000
29 -17.4936 2.00000
30 -17.4646 2.00000
31 -17.4463 2.00000
32 -17.4153 2.00000
33 -17.3850 2.00000
34 -17.3744 2.00000
35 -17.3471 2.00000
36 -17.3310 2.00000
37 -17.3221 2.00000
38 -17.3039 2.00000
39 -17.2760 2.00000
40 -17.2605 2.00000
41 -17.2435 2.00000
42 -17.2234 2.00000
43 -17.1909 2.00000
44 -17.1792 2.00000
45 -17.1670 2.00000
46 -17.1427 2.00000
47 -17.1090 2.00000
48 -16.9539 2.00000
49 -8.7411 2.00000
50 -8.7004 2.00000
51 -8.4654 2.00000
52 -8.3547 2.00000
53 -8.1023 2.00000
54 -8.0042 2.00000
55 -7.8847 2.00000
56 -7.7771 2.00000
57 -7.5716 2.00000
58 -7.4521 2.00000
59 -7.3621 2.00000
60 -7.1754 2.00000
61 -7.1027 2.00000
62 -6.9577 2.00000
63 -6.8457 2.00000
64 -6.6829 2.00000
65 -6.6439 2.00000
66 -6.5065 2.00000
67 -6.2517 2.00000
68 -6.1911 2.00000
69 -6.0251 2.00000
70 -5.9513 2.00000
71 -5.8368 2.00000
72 -5.6117 2.00000
73 -5.5188 2.00000
74 -5.5048 2.00000
75 -5.4652 2.00000
76 -5.4112 2.00000
77 -5.3563 2.00000
78 -5.3078 2.00000
79 -5.2298 2.00000
80 -5.1775 2.00000
81 -5.1625 2.00000
82 -5.0979 2.00000
83 -5.0743 2.00000
84 -5.0370 2.00000
85 -4.9689 2.00000
86 -4.9563 2.00000
87 -4.9160 2.00000
88 -4.8890 2.00000
89 -4.8395 2.00000
90 -4.7829 2.00000
91 -4.7087 2.00000
92 -4.7047 2.00000
93 -4.6588 2.00000
94 -4.6275 2.00000
95 -4.5177 2.00000
96 -4.4605 2.00000
97 -4.2421 2.00000
98 -4.0794 2.00000
99 -3.8920 2.00000
100 -3.7706 2.00000
101 -3.6986 2.00000
102 -3.5570 2.00000
103 -3.4424 2.00000
104 -3.3649 2.00000
105 -3.2939 2.00000
106 -3.2495 2.00000
107 -3.1417 2.00000
108 -3.1063 2.00000
109 -3.0550 2.00000
110 -3.0341 2.00000
111 -3.0074 2.00000
112 -2.8917 2.00000
113 -2.8360 2.00000
114 -2.7745 2.00000
115 -2.7524 2.00000
116 -2.6979 2.00000
117 -2.6745 2.00000
118 -2.6176 2.00000
119 -2.5691 2.00000
120 -2.5390 2.00000
121 -2.5009 2.00000
122 -2.4579 2.00000
123 -2.4231 2.00000
124 -2.3918 2.00000
125 -2.3471 2.00000
126 -2.3139 2.00000
127 -2.2723 2.00000
128 -2.2485 2.00000
129 -2.1730 2.00000
130 -2.1334 2.00000
131 -2.1255 2.00000
132 -2.0896 2.00000
133 -2.0451 2.00000
134 -1.9627 2.00000
135 -1.9387 2.00000
136 -1.9175 2.00000
137 -1.8586 2.00000
138 -1.8510 2.00000
139 -1.8185 2.00000
140 -1.7849 2.00000
141 -1.7471 2.00000
142 -1.7216 2.00000
143 -1.7086 2.00000
144 -1.6951 2.00000
145 -1.5927 2.00000
146 -1.5720 2.00000
147 -1.5611 2.00000
148 -1.5180 2.00000
149 -1.4923 2.00000
150 -1.4639 2.00000
151 -1.4440 2.00000
152 -1.4095 2.00000
153 -1.3637 2.00000
154 -1.3452 2.00000
155 -1.3384 2.00000
156 -1.2844 2.00000
157 -1.2641 2.00000
158 -1.2339 2.00000
159 -1.1691 2.00000
160 -1.1430 2.00000
161 -1.0793 2.00000
162 -1.0588 2.00000
163 -1.0472 2.00000
164 -1.0223 2.00000
165 -0.9831 2.00000
166 -0.9752 2.00000
167 -0.9683 2.00000
168 -0.9285 2.00000
169 -0.8784 2.00000
170 -0.8667 2.00000
171 -0.8364 2.00000
172 -0.7780 2.00000
173 -0.7532 2.00000
174 -0.7109 2.00000
175 -0.6973 2.00000
176 -0.6322 2.00000
177 -0.5926 2.00000
178 -0.5658 2.00000
179 -0.5497 2.00000
180 -0.5359 2.00000
181 -0.5219 2.00000
182 -0.5086 2.00000
183 -0.4264 2.00002
184 -0.4086 2.00003
185 -0.3973 2.00004
186 -0.3631 2.00012
187 -0.2928 2.00077
188 -0.2308 2.00325
189 -0.1447 2.01639
190 -0.1061 2.02894
191 -0.0222 2.06497
192 0.0016 2.07054
193 0.0413 2.06088
194 0.1036 1.95260
195 0.1461 1.78052
196 5.4509 -0.00000
197 6.6881 0.00000
198 6.9539 0.00000
199 6.9919 0.00000
200 7.1905 0.00000
201 7.4522 0.00000
202 7.5102 0.00000
203 7.5524 0.00000
204 7.7334 0.00000
205 7.8722 0.00000
206 7.9560 0.00000
207 8.1578 0.00000
208 8.1748 0.00000
209 8.2762 0.00000
210 8.3214 0.00000
211 8.4073 0.00000
212 8.4382 0.00000
213 8.4794 0.00000
214 8.5422 0.00000
215 8.5606 0.00000
216 8.6038 0.00000
217 8.7256 0.00000
218 8.7753 0.00000
219 8.8328 0.00000
220 8.9509 0.00000
221 8.9901 0.00000
222 9.0082 0.00000
223 9.0509 0.00000
224 9.1504 0.00000
225 9.1825 0.00000
226 9.2059 0.00000
227 9.2259 0.00000
228 9.3058 0.00000
229 9.3812 0.00000
230 9.4483 0.00000
231 9.5100 0.00000
232 9.5319 0.00000
233 9.5731 0.00000
234 9.5994 0.00000
235 9.6411 0.00000
236 9.6969 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.4606 2.00000
2 -19.3804 2.00000
3 -19.1946 2.00000
4 -19.0390 2.00000
5 -18.9804 2.00000
6 -18.9610 2.00000
7 -18.8551 2.00000
8 -18.7958 2.00000
9 -18.7162 2.00000
10 -18.5623 2.00000
11 -18.5523 2.00000
12 -18.5217 2.00000
13 -18.3872 2.00000
14 -18.3337 2.00000
15 -18.2427 2.00000
16 -18.1697 2.00000
17 -18.0729 2.00000
18 -18.0033 2.00000
19 -17.9398 2.00000
20 -17.8467 2.00000
21 -17.8237 2.00000
22 -17.7655 2.00000
23 -17.6619 2.00000
24 -17.6386 2.00000
25 -17.6084 2.00000
26 -17.5740 2.00000
27 -17.5344 2.00000
28 -17.5154 2.00000
29 -17.4762 2.00000
30 -17.4628 2.00000
31 -17.4431 2.00000
32 -17.4214 2.00000
33 -17.3880 2.00000
34 -17.3706 2.00000
35 -17.3339 2.00000
36 -17.3240 2.00000
37 -17.3153 2.00000
38 -17.2863 2.00000
39 -17.2707 2.00000
40 -17.2545 2.00000
41 -17.2322 2.00000
42 -17.2240 2.00000
43 -17.2113 2.00000
44 -17.1711 2.00000
45 -17.1569 2.00000
46 -17.1471 2.00000
47 -17.1117 2.00000
48 -16.9527 2.00000
49 -8.7442 2.00000
50 -8.5911 2.00000
51 -8.5526 2.00000
52 -8.2865 2.00000
53 -8.1954 2.00000
54 -7.9325 2.00000
55 -7.8830 2.00000
56 -7.7531 2.00000
57 -7.6498 2.00000
58 -7.4184 2.00000
59 -7.3675 2.00000
60 -7.2767 2.00000
61 -7.0852 2.00000
62 -7.0265 2.00000
63 -6.8134 2.00000
64 -6.7469 2.00000
65 -6.5856 2.00000
66 -6.5152 2.00000
67 -6.2796 2.00000
68 -6.1788 2.00000
69 -6.0210 2.00000
70 -5.8792 2.00000
71 -5.7110 2.00000
72 -5.6399 2.00000
73 -5.5680 2.00000
74 -5.5165 2.00000
75 -5.4507 2.00000
76 -5.4044 2.00000
77 -5.3396 2.00000
78 -5.2876 2.00000
79 -5.2347 2.00000
80 -5.1850 2.00000
81 -5.1505 2.00000
82 -5.0934 2.00000
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161 -1.0945 2.00000
162 -1.0831 2.00000
163 -1.0548 2.00000
164 -1.0221 2.00000
165 -1.0015 2.00000
166 -0.9685 2.00000
167 -0.9454 2.00000
168 -0.9224 2.00000
169 -0.8593 2.00000
170 -0.8504 2.00000
171 -0.8068 2.00000
172 -0.7747 2.00000
173 -0.7491 2.00000
174 -0.7267 2.00000
175 -0.6905 2.00000
176 -0.6690 2.00000
177 -0.6347 2.00000
178 -0.6109 2.00000
179 -0.5749 2.00000
180 -0.5454 2.00000
181 -0.5273 2.00000
182 -0.4560 2.00001
183 -0.4146 2.00002
184 -0.3978 2.00004
185 -0.3161 2.00042
186 -0.3094 2.00050
187 -0.2925 2.00078
188 -0.2424 2.00252
189 -0.2057 2.00546
190 -0.1233 2.02276
191 -0.0204 2.06558
192 0.0039 2.07074
193 0.0216 2.06953
194 0.0844 2.00219
195 0.1349 1.83493
196 6.3652 0.00000
197 6.5060 0.00000
198 6.6378 0.00000
199 6.7461 0.00000
200 6.9017 0.00000
201 7.1459 0.00000
202 7.3341 0.00000
203 7.4586 0.00000
204 7.6606 0.00000
205 7.7324 0.00000
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208 8.2340 0.00000
209 8.2950 0.00000
210 8.3761 0.00000
211 8.4159 0.00000
212 8.4747 0.00000
213 8.5820 0.00000
214 8.5933 0.00000
215 8.6649 0.00000
216 8.7386 0.00000
217 8.7837 0.00000
218 8.8852 0.00000
219 8.8903 0.00000
220 8.9386 0.00000
221 8.9850 0.00000
222 9.0922 0.00000
223 9.1203 0.00000
224 9.1758 0.00000
225 9.1939 0.00000
226 9.2486 0.00000
227 9.3174 0.00000
228 9.3674 0.00000
229 9.3920 0.00000
230 9.4511 0.00000
231 9.4691 0.00000
232 9.5197 0.00000
233 9.5844 0.00000
234 9.6167 0.00000
235 9.6917 0.00000
236 9.7246 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
18.923 26.405 0.000 0.004 0.003 0.001 0.008 0.006
26.405 36.849 0.001 0.006 0.004 0.001 0.011 0.008
0.000 0.001 4.241 -0.001 -0.001 7.907 -0.001 -0.001
0.004 0.006 -0.001 4.242 0.000 -0.001 7.909 0.001
0.003 0.004 -0.001 0.000 4.241 -0.001 0.001 7.908
0.001 0.001 7.907 -0.001 -0.001 14.753 -0.003 -0.002
0.008 0.011 -0.001 7.909 0.001 -0.003 14.757 0.001
0.006 0.008 -0.001 0.001 7.908 -0.002 0.001 14.755
total augmentation occupancy for first ion, spin component: 1
12.877 -6.800 -0.184 -0.217 0.012 0.072 0.093 0.004
-6.800 3.747 0.121 0.109 -0.029 -0.043 -0.049 0.001
-0.184 0.121 6.146 0.218 -0.581 -2.015 -0.083 0.217
-0.217 0.109 0.218 5.872 0.363 -0.083 -1.928 -0.130
0.012 -0.029 -0.581 0.363 5.787 0.217 -0.130 -1.893
0.072 -0.043 -2.015 -0.083 0.217 0.685 0.031 -0.083
0.093 -0.049 -0.083 -1.928 -0.130 0.031 0.654 0.049
0.004 0.001 0.217 -0.130 -1.893 -0.083 0.049 0.642
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3313.40623 -3656.17733 -4940.11362 -157.77842 -630.16385 -679.79219
Hartree 4080.56653 4079.82281 3190.80339 -83.25094 -654.18543 -428.34241
E(xc) -1811.91200 -1812.31952 -1812.23076 -0.12404 -0.11224 -0.03893
Local -6448.87139 -6146.29869 -3970.53294 231.51337 1306.69540 1103.37207
n-local -415.65573 -429.04753 -444.33276 -2.79084 10.61467 -6.62124
augment 209.76542 212.97487 214.11844 0.89915 -2.52587 0.41525
Kinetic 7188.17738 7244.82798 7268.40423 14.34914 -42.93228 11.76600
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.5935522 -19.4749349 -7.1415432 2.8174202 -12.6095915 0.7585433
in kB -37.0248001 -29.3188867 -10.7513631 4.2415354 -18.9833336 1.1419625
external PRESSURE = -25.6983500 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.676E+02 -.733E+01 -.528E+02 0.663E+02 0.711E+01 0.509E+02 0.137E+01 0.158E+00 0.205E+01 0.120E-02 0.380E-02 0.388E-03
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-----------------------------------------------------------------------------------------------
-.217E+02 -.347E+01 0.147E+02 0.343E-12 0.460E-12 -.249E-12 0.218E+02 0.343E+01 -.147E+02 -.154E-02 0.140E-01 -.902E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78364 4.58641 2.82331 0.089101 -0.057950 0.118876
8.65122 3.82789 10.12923 0.030820 0.087087 -0.056366
2.99964 2.30160 2.60094 -0.324148 0.258147 -0.119483
3.85982 10.10100 4.49016 -0.188767 -0.001178 -0.462967
1.81250 6.86935 1.03102 -0.120660 -0.007591 0.147141
6.00754 0.60950 8.54703 0.056815 -0.082678 0.013672
0.25525 2.30223 3.61153 -0.032747 -0.058910 -0.288452
3.75423 5.17685 2.53715 -0.022531 0.157714 0.158237
9.84793 6.37761 9.21750 -0.166360 -0.041896 0.090711
1.15681 1.99897 6.64520 0.040951 0.025183 -0.179673
6.10601 1.55416 4.22889 -0.325764 -0.007106 0.066713
5.07058 7.51344 4.21262 0.410708 -0.146129 0.281810
6.51383 5.17212 1.34804 0.117468 0.156454 0.044822
1.85487 9.31297 6.76336 -0.051894 -0.129829 -0.174501
8.60862 -0.09764 3.66488 0.735471 -0.252166 -0.018510
2.44923 6.90588 8.36407 0.210793 -0.085849 -0.076463
7.25997 7.86308 8.12452 -0.073070 -0.188112 -0.033839
4.72952 0.60792 0.90674 -0.119787 -0.054914 -0.246893
8.78960 1.54343 8.15351 -0.008368 -0.041522 0.147754
6.33490 3.88449 6.26675 -0.143547 0.294979 0.249655
4.98832 6.40748 6.84047 0.225502 -0.018746 -0.129127
9.20825 9.22668 6.59450 -0.083061 0.047423 -0.215938
3.89983 2.56851 7.86956 0.114968 0.059442 -0.239675
7.84997 7.28262 2.80005 -0.038704 0.001713 0.019900
7.13950 4.45446 2.70923 -0.094775 -0.169289 -0.003563
9.34929 4.05586 1.38302 0.009189 -0.103869 -0.069513
9.40930 4.81929 9.10088 0.076438 0.034276 0.029981
8.82598 2.27906 9.62407 0.007152 -0.083385 -0.056303
3.63284 3.69604 3.20819 -0.005371 -0.235972 0.008631
1.39078 2.58150 2.46937 0.130316 -0.104865 0.172350
1.51195 0.57410 7.34860 0.092641 -0.220569 -0.088652
3.15609 0.99744 3.53716 -0.018629 -0.131701 0.038496
0.26658 6.71814 0.48605 0.042751 0.032048 0.046877
7.18731 1.46186 7.75380 -0.030995 0.048528 -0.007029
6.43985 9.22740 8.54666 -0.068296 0.191123 0.024470
9.52254 3.63066 3.91235 0.007528 -0.295673 -0.067284
9.60986 1.02892 3.02771 -0.268920 -0.064516 0.054992
4.89761 5.12120 1.35122 -0.090926 -0.078603 -0.029157
2.29871 5.58635 1.93554 -0.019337 0.027565 -0.008909
0.87742 6.50035 8.14153 0.063933 -0.005095 -0.020214
2.81050 6.84732 9.94004 0.029527 -0.004755 -0.076110
2.53992 2.81403 6.95494 0.101807 -0.008456 0.041973
0.95482 1.96445 5.03520 0.155221 0.014654 0.241503
5.06124 0.71168 5.22604 -0.042578 0.478107 -0.347798
6.61838 2.82591 5.08034 0.309328 -0.163388 -0.161401
4.20107 6.28295 3.62972 -0.066924 -0.215708 -0.126188
4.47022 8.88248 3.58566 -0.161225 0.271530 -0.077669
7.08063 4.32989 0.06460 -0.040644 -0.094651 -0.035730
7.09700 6.73495 1.40844 0.160272 0.020874 0.187255
2.72161 9.45975 5.41492 -0.097653 0.043448 0.259176
0.46155 8.55212 6.36991 0.224881 -0.066384 0.385235
7.08965 0.34979 3.78075 -0.502484 0.695955 -0.480605
8.62723 8.73384 2.74659 -0.074955 0.170040 0.388510
2.63790 8.47483 7.91213 -0.016749 0.178507 -0.035174
3.53595 6.03555 7.49749 -0.153117 0.128178 0.099469
6.11297 6.70243 7.99805 -0.041566 0.183612 0.065061
8.52646 7.34664 9.04608 0.023859 0.022459 0.042013
5.93705 1.10546 10.10413 0.034748 0.033727 0.080020
3.75524 1.92565 1.20425 0.061252 0.009001 0.190664
9.21488 10.17149 7.96648 0.006774 -0.094401 -0.090561
9.87298 2.41099 7.24010 0.043396 0.026854 -0.030500
7.79588 4.28662 6.87699 -0.435263 -0.154775 -0.118799
5.55775 5.26000 5.82790 0.170818 -0.131864 0.030303
3.46956 3.33005 9.24138 0.247272 -0.035573 0.312692
4.84647 7.69016 5.83294 0.051136 -0.188825 -0.051298
8.00292 8.13425 6.68575 0.110065 0.235904 -0.055696
8.99867 10.09917 5.24889 0.303228 -0.238658 0.078352
4.46735 0.98411 8.00954 0.039303 0.202878 -0.141636
5.21177 3.31001 7.28574 -0.017880 -0.101016 0.196473
9.01704 6.17293 3.18180 -0.013408 -0.077938 -0.005362
6.66886 7.34801 3.92960 0.022126 0.171801 -0.215400
3.86099 9.57211 0.32740 -0.228529 -0.069534 -0.428126
4.14040 3.37371 9.95924 -0.388052 -0.023481 -0.215312
8.52241 3.74937 6.50661 0.191706 0.180249 0.156304
3.47244 9.55684 9.63398 0.169504 0.016955 0.388359
1.91129 8.10917 1.80956 -0.001641 0.032126 0.036506
5.38050 0.14821 2.11337 0.047975 -0.143557 0.026963
5.73493 2.14011 2.92229 -0.387422 -0.057463 0.363952
-----------------------------------------------------------------------------------
total drift: 0.040228 -0.024537 0.002102
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.3178359375 eV
energy without entropy= -580.3983331456 energy(sigma->0) = -580.34466834
d Force = 0.8462020E-03[-0.210E-04, 0.171E-02] d Energy = 0.8550541E-03-0.885E-05
d Force =-0.2055181E+00[-0.207E+00,-0.204E+00] d Ewald =-0.2055178E+00-0.244E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4473420E-01 (-0.3681350E+01)
number of electron 389.9999843 magnetization
augmentation part 27.8366298 magnetization
free energy = -0.580362580053E+03 energy without entropy= -0.580440087728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.6795105E-01 (-0.8538162E-01)
number of electron 389.9999844 magnetization
augmentation part 27.8333884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9069
0.9069
free energy = -0.580430531106E+03 energy without entropy= -0.580507190868E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1020069E-01 (-0.2153555E-02)
number of electron 389.9999844 magnetization
augmentation part 27.8317027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
1.0724 1.5391
free energy = -0.580420330413E+03 energy without entropy= -0.580496871588E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.3539139E-02 (-0.2063731E-02)
number of electron 389.9999844 magnetization
augmentation part 27.8271259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1401
1.8464 1.0255 0.5485
free energy = -0.580416791275E+03 energy without entropy= -0.580487873930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 5) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.7537329E-03 (-0.8305754E-03)
number of electron 389.9999844 magnetization
augmentation part 27.8306972 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
1.9820 0.8946 0.8946 0.4942
free energy = -0.580416037542E+03 energy without entropy= -0.580487367203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.2598308E-03 (-0.1431331E-03)
number of electron 389.9999844 magnetization
augmentation part 27.8296180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1149
2.2191 1.0623 1.0623 0.6911 0.5399
free energy = -0.580415777711E+03 energy without entropy= -0.580485512472E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 7) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.2423316E-03 (-0.3679167E-04)
number of electron 389.9999844 magnetization
augmentation part 27.8300149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1749
2.4326 1.2481 1.2481 0.8050 0.8050 0.5104
free energy = -0.580415535380E+03 energy without entropy= -0.580483195695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 8) ---------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.2293545E-03 (-0.2161444E-04)
number of electron 389.9999844 magnetization
augmentation part 27.8299849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2528
2.5879 1.6485 1.1397 1.0580 1.0580 0.5268 0.7510
free energy = -0.580415306025E+03 energy without entropy= -0.580480763899E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 9) ---------------------------------------
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.2337033E-03 (-0.3034587E-04)
number of electron 389.9999844 magnetization
augmentation part 27.8298674 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
3.4136 2.3154 1.2302 1.2302 0.5235 0.9569 0.9569 0.8151
free energy = -0.580415072322E+03 energy without entropy= -0.580477381911E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 10) ---------------------------------------
eigenvalue-minimisations : 5152
total energy-change (2. order) : 0.9484142E-04 (-0.4899921E-04)
number of electron 389.9999844 magnetization
augmentation part 27.8301043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5150
4.5886 2.3594 1.3397 1.3397 1.0361 1.0361 0.5231 0.7060 0.7060
free energy = -0.580414977480E+03 energy without entropy= -0.580474522253E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 11) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.3845882E-05 (-0.2609592E-04)
number of electron 389.9999844 magnetization
augmentation part 27.8300695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
4.5942 2.3843 1.3368 1.3368 1.0207 1.0207 0.5227 0.6684 0.6684 0.2198
free energy = -0.580414973634E+03 energy without entropy= -0.580473525328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 15( 12) ---------------------------------------
eigenvalue-minimisations : 2856
total energy-change (2. order) : 0.1097957E-05 (-0.1875071E-05)
number of electron 389.9999844 magnetization
augmentation part 27.8300695 magnetization
free energy = -0.580414972537E+03 energy without entropy= -0.580473443529E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.9199 2 -87.8712 3 -87.7705 4 -87.6238 5 -87.2079
6 -88.0140 7 -88.0348 8 -87.8731 9 -87.8599 10 -88.1271
11 -87.1730 12 -87.7820 13 -87.9812 14 -87.6956 15 -87.8691
16 -87.7983 17 -88.0955 18 -86.8578 19 -88.3137 20 -87.4239
21 -87.7857 22 -87.8159 23 -87.6949 24 -88.1466 25 -73.5975
26 -73.6866 27 -73.5112 28 -73.9316 29 -73.6758 30 -73.5679
31 -73.7000 32 -73.6909 33 -73.5329 34 -73.7495 35 -73.7738
36 -73.9652 37 -73.8217 38 -73.9047 39 -73.5889 40 -73.5999
41 -73.4331 42 -73.7139 43 -73.8319 44 -73.4019 45 -73.6162
46 -73.7347 47 -73.5008 48 -73.7000 49 -73.7154 50 -73.8275
51 -73.5139 52 -73.4613 53 -74.0174 54 -73.7825 55 -73.7596
56 -73.7205 57 -73.7676 58 -73.3126 59 -73.4689 60 -73.7622
61 -74.0395 62 -73.2991 63 -73.4266 64 -73.2272 65 -73.5602
66 -73.6089 67 -73.7119 68 -73.5102 69 -73.4298 70 -73.6794
71 -73.6820 72 -73.0504 73 -37.2769 74 -37.3922 75 -37.2479
76 -33.4623 77 -33.4265 78 -33.6079
E-fermi : 0.3352 XC(G=0): -8.4243 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5328 2.00000
2 -19.3074 2.00000
3 -19.1414 2.00000
4 -19.0883 2.00000
5 -18.9605 2.00000
6 -18.9414 2.00000
7 -18.8266 2.00000
8 -18.8071 2.00000
9 -18.7144 2.00000
10 -18.6356 2.00000
11 -18.6063 2.00000
12 -18.5132 2.00000
13 -18.4232 2.00000
14 -18.3089 2.00000
15 -18.2754 2.00000
16 -18.1819 2.00000
17 -18.0675 2.00000
18 -17.9961 2.00000
19 -17.9480 2.00000
20 -17.8686 2.00000
21 -17.7679 2.00000
22 -17.7614 2.00000
23 -17.6746 2.00000
24 -17.6533 2.00000
25 -17.6215 2.00000
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27 -17.5316 2.00000
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30 -17.4599 2.00000
31 -17.4404 2.00000
32 -17.4161 2.00000
33 -17.4027 2.00000
34 -17.3964 2.00000
35 -17.3695 2.00000
36 -17.3520 2.00000
37 -17.3239 2.00000
38 -17.3095 2.00000
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40 -17.2630 2.00000
41 -17.2537 2.00000
42 -17.2414 2.00000
43 -17.2080 2.00000
44 -17.1866 2.00000
45 -17.1686 2.00000
46 -17.1391 2.00000
47 -17.0585 2.00000
48 -16.9453 2.00000
49 -8.7598 2.00000
50 -8.6860 2.00000
51 -8.4752 2.00000
52 -8.3813 2.00000
53 -8.1058 2.00000
54 -7.9824 2.00000
55 -7.8977 2.00000
56 -7.7791 2.00000
57 -7.5836 2.00000
58 -7.4501 2.00000
59 -7.3594 2.00000
60 -7.1808 2.00000
61 -7.1234 2.00000
62 -6.9690 2.00000
63 -6.8193 2.00000
64 -6.6882 2.00000
65 -6.6470 2.00000
66 -6.5221 2.00000
67 -6.2790 2.00000
68 -6.2298 2.00000
69 -6.0298 2.00000
70 -5.9689 2.00000
71 -5.8543 2.00000
72 -5.5865 2.00000
73 -5.5613 2.00000
74 -5.4869 2.00000
75 -5.4646 2.00000
76 -5.4331 2.00000
77 -5.3711 2.00000
78 -5.3292 2.00000
79 -5.2336 2.00000
80 -5.2247 2.00000
81 -5.1725 2.00000
82 -5.1072 2.00000
83 -5.0885 2.00000
84 -5.0339 2.00000
85 -4.9666 2.00000
86 -4.9594 2.00000
87 -4.9091 2.00000
88 -4.8844 2.00000
89 -4.8387 2.00000
90 -4.8117 2.00000
91 -4.7320 2.00000
92 -4.7085 2.00000
93 -4.6562 2.00000
94 -4.6424 2.00000
95 -4.5226 2.00000
96 -4.4819 2.00000
97 -4.2710 2.00000
98 -4.0327 2.00000
99 -3.8747 2.00000
100 -3.7781 2.00000
101 -3.6929 2.00000
102 -3.5474 2.00000
103 -3.4338 2.00000
104 -3.3384 2.00000
105 -3.2819 2.00000
106 -3.2279 2.00000
107 -3.1235 2.00000
108 -3.0950 2.00000
109 -3.0476 2.00000
110 -3.0139 2.00000
111 -3.0113 2.00000
112 -2.9056 2.00000
113 -2.8512 2.00000
114 -2.7849 2.00000
115 -2.7527 2.00000
116 -2.6857 2.00000
117 -2.6694 2.00000
118 -2.6202 2.00000
119 -2.5544 2.00000
120 -2.5245 2.00000
121 -2.5087 2.00000
122 -2.4690 2.00000
123 -2.4355 2.00000
124 -2.4091 2.00000
125 -2.3675 2.00000
126 -2.2894 2.00000
127 -2.2861 2.00000
128 -2.2556 2.00000
129 -2.1880 2.00000
130 -2.1316 2.00000
131 -2.1213 2.00000
132 -2.0809 2.00000
133 -2.0294 2.00000
134 -1.9756 2.00000
135 -1.9465 2.00000
136 -1.9002 2.00000
137 -1.8723 2.00000
138 -1.8443 2.00000
139 -1.8290 2.00000
140 -1.7859 2.00000
141 -1.7501 2.00000
142 -1.7353 2.00000
143 -1.7067 2.00000
144 -1.6895 2.00000
145 -1.5988 2.00000
146 -1.5736 2.00000
147 -1.5570 2.00000
148 -1.5017 2.00000
149 -1.4996 2.00000
150 -1.4629 2.00000
151 -1.4456 2.00000
152 -1.4331 2.00000
153 -1.3709 2.00000
154 -1.3453 2.00000
155 -1.3353 2.00000
156 -1.2783 2.00000
157 -1.2529 2.00000
158 -1.2350 2.00000
159 -1.2060 2.00000
160 -1.1614 2.00000
161 -1.0960 2.00000
162 -1.0678 2.00000
163 -1.0406 2.00000
164 -1.0393 2.00000
165 -0.9916 2.00000
166 -0.9857 2.00000
167 -0.9553 2.00000
168 -0.9107 2.00000
169 -0.8757 2.00000
170 -0.8473 2.00000
171 -0.8408 2.00000
172 -0.7871 2.00000
173 -0.7599 2.00000
174 -0.7216 2.00000
175 -0.7033 2.00000
176 -0.6433 2.00000
177 -0.5895 2.00000
178 -0.5660 2.00000
179 -0.5470 2.00000
180 -0.5285 2.00000
181 -0.4914 2.00000
182 -0.4732 2.00000
183 -0.4368 2.00000
184 -0.4294 2.00000
185 -0.4112 2.00000
186 -0.3422 2.00002
187 -0.3018 2.00006
188 -0.2284 2.00050
189 -0.1636 2.00238
190 -0.1492 2.00326
191 -0.0389 2.02376
192 0.0006 2.03949
193 0.0535 2.06293
194 0.1651 2.00359
195 0.2186 1.82458
196 5.4489 -0.00000
197 6.6863 0.00000
198 6.9668 0.00000
199 7.0466 0.00000
200 7.2593 0.00000
201 7.4661 0.00000
202 7.5276 0.00000
203 7.6016 0.00000
204 7.7455 0.00000
205 7.8675 0.00000
206 7.9907 0.00000
207 8.1511 0.00000
208 8.1907 0.00000
209 8.2850 0.00000
210 8.3601 0.00000
211 8.4056 0.00000
212 8.4399 0.00000
213 8.4839 0.00000
214 8.5483 0.00000
215 8.5540 0.00000
216 8.6433 0.00000
217 8.7362 0.00000
218 8.7832 0.00000
219 8.8429 0.00000
220 8.9624 0.00000
221 8.9838 0.00000
222 9.0233 0.00000
223 9.0984 0.00000
224 9.1574 0.00000
225 9.1823 0.00000
226 9.1910 0.00000
227 9.2359 0.00000
228 9.3191 0.00000
229 9.3936 0.00000
230 9.4513 0.00000
231 9.5090 0.00000
232 9.5277 0.00000
233 9.5899 0.00000
234 9.6066 0.00000
235 9.6684 0.00000
236 9.7040 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.4700 2.00000
2 -19.3668 2.00000
3 -19.2015 2.00000
4 -19.0534 2.00000
5 -18.9745 2.00000
6 -18.9431 2.00000
7 -18.8598 2.00000
8 -18.8044 2.00000
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10 -18.5954 2.00000
11 -18.5440 2.00000
12 -18.5200 2.00000
13 -18.3954 2.00000
14 -18.3383 2.00000
15 -18.2259 2.00000
16 -18.1560 2.00000
17 -18.0895 2.00000
18 -18.0092 2.00000
19 -17.9449 2.00000
20 -17.8328 2.00000
21 -17.8206 2.00000
22 -17.7628 2.00000
23 -17.6950 2.00000
24 -17.6705 2.00000
25 -17.6104 2.00000
26 -17.6001 2.00000
27 -17.5412 2.00000
28 -17.5074 2.00000
29 -17.4865 2.00000
30 -17.4682 2.00000
31 -17.4341 2.00000
32 -17.4154 2.00000
33 -17.4082 2.00000
34 -17.3769 2.00000
35 -17.3676 2.00000
36 -17.3384 2.00000
37 -17.3242 2.00000
38 -17.3018 2.00000
39 -17.2866 2.00000
40 -17.2796 2.00000
41 -17.2610 2.00000
42 -17.2327 2.00000
43 -17.2031 2.00000
44 -17.1841 2.00000
45 -17.1637 2.00000
46 -17.1364 2.00000
47 -17.0559 2.00000
48 -16.9445 2.00000
49 -8.7262 2.00000
50 -8.6288 2.00000
51 -8.5497 2.00000
52 -8.3267 2.00000
53 -8.1831 2.00000
54 -7.9321 2.00000
55 -7.8784 2.00000
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60 -7.2632 2.00000
61 -7.0940 2.00000
62 -7.0324 2.00000
63 -6.8379 2.00000
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66 -6.4922 2.00000
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68 -6.2167 2.00000
69 -6.0433 2.00000
70 -5.8648 2.00000
71 -5.7069 2.00000
72 -5.6408 2.00000
73 -5.6142 2.00000
74 -5.5412 2.00000
75 -5.4628 2.00000
76 -5.4201 2.00000
77 -5.3341 2.00000
78 -5.3042 2.00000
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80 -5.2060 2.00000
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83 -5.0710 2.00000
84 -5.0308 2.00000
85 -4.9968 2.00000
86 -4.9771 2.00000
87 -4.9129 2.00000
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90 -4.7759 2.00000
91 -4.7161 2.00000
92 -4.7115 2.00000
93 -4.6776 2.00000
94 -4.6146 2.00000
95 -4.5628 2.00000
96 -4.4973 2.00000
97 -4.3016 2.00000
98 -4.0425 2.00000
99 -3.8784 2.00000
100 -3.7737 2.00000
101 -3.6732 2.00000
102 -3.5329 2.00000
103 -3.4284 2.00000
104 -3.3663 2.00000
105 -3.2670 2.00000
106 -3.2615 2.00000
107 -3.1325 2.00000
108 -3.1088 2.00000
109 -3.0422 2.00000
110 -3.0210 2.00000
111 -2.9662 2.00000
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114 -2.7822 2.00000
115 -2.7596 2.00000
116 -2.6952 2.00000
117 -2.6462 2.00000
118 -2.6042 2.00000
119 -2.5708 2.00000
120 -2.5525 2.00000
121 -2.4771 2.00000
122 -2.4562 2.00000
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201 7.1422 0.00000
202 7.3619 0.00000
203 7.5742 0.00000
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213 8.5924 0.00000
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215 8.6753 0.00000
216 8.7201 0.00000
217 8.7922 0.00000
218 8.8961 0.00000
219 8.8987 0.00000
220 8.9553 0.00000
221 8.9963 0.00000
222 9.0950 0.00000
223 9.1442 0.00000
224 9.1810 0.00000
225 9.2026 0.00000
226 9.2655 0.00000
227 9.3250 0.00000
228 9.3734 0.00000
229 9.3993 0.00000
230 9.4716 0.00000
231 9.4827 0.00000
232 9.5343 0.00000
233 9.5880 0.00000
234 9.6267 0.00000
235 9.7127 0.00000
236 9.7220 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
18.929 26.413 0.000 0.004 0.003 0.001 0.008 0.007
26.413 36.861 0.001 0.006 0.005 0.001 0.011 0.009
0.000 0.001 4.241 -0.001 -0.001 7.908 -0.001 -0.001
0.004 0.006 -0.001 4.242 0.000 -0.001 7.910 0.001
0.003 0.005 -0.001 0.000 4.242 -0.001 0.001 7.909
0.001 0.001 7.908 -0.001 -0.001 14.755 -0.003 -0.002
0.008 0.011 -0.001 7.910 0.001 -0.003 14.758 0.001
0.007 0.009 -0.001 0.001 7.909 -0.002 0.001 14.756
total augmentation occupancy for first ion, spin component: 1
12.733 -6.713 -0.183 -0.210 0.049 0.072 0.090 -0.010
-6.713 3.695 0.119 0.105 -0.053 -0.043 -0.048 0.009
-0.183 0.119 6.102 0.202 -0.589 -1.998 -0.077 0.220
-0.210 0.105 0.202 5.831 0.365 -0.078 -1.912 -0.131
0.049 -0.053 -0.589 0.365 5.701 0.219 -0.131 -1.860
0.072 -0.043 -1.998 -0.078 0.219 0.679 0.029 -0.084
0.090 -0.048 -0.077 -1.912 -0.131 0.029 0.648 0.049
-0.010 0.009 0.220 -0.131 -1.860 -0.084 0.049 0.630
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3298.79923 -3650.19647 -4952.97061 -145.54815 -644.85931 -669.03734
Hartree 4091.53308 4081.25806 3185.36780 -78.84850 -663.69923 -424.17591
E(xc) -1812.22607 -1812.68581 -1812.59574 -0.14559 -0.10795 -0.05695
Local -6473.78630 -6153.81506 -3951.91689 216.23468 1330.27464 1089.74742
n-local -416.00004 -428.97443 -445.15115 -2.28803 10.24947 -6.22959
augment 209.83163 213.12565 214.29260 0.83228 -2.46288 0.35066
Kinetic 7188.63627 7246.23504 7271.20324 13.67739 -42.32723 11.22761
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.0681862 -18.3105499 -5.0282895 3.9140815 -12.9325017 1.8259080
in kB -36.2338786 -27.5659427 -7.5699277 5.8925235 -19.4694644 2.7488456
external PRESSURE = -23.7899163 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.187E+02 -.453E+01 0.166E+02 -.795E-13 0.293E-12 0.306E-12 0.187E+02 0.451E+01 -.166E+02 0.221E-01 -.115E-01 0.357E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78575 4.57904 2.82460 -0.057730 -0.042962 0.072413
8.65281 3.82938 10.12707 -0.080976 -0.080031 -0.012937
2.99344 2.30263 2.60530 0.087580 -0.100723 -0.215110
3.85003 10.10037 4.48069 0.276906 0.263383 -0.117498
1.80975 6.86941 1.03474 0.016810 0.050341 0.023272
6.00895 0.60679 8.54739 -0.119353 0.244879 -0.019050
0.25043 2.29014 3.60278 0.209115 0.012289 0.094233
3.75127 5.17877 2.53945 0.041797 -0.130875 0.119271
9.84414 6.37786 9.21924 0.137160 0.043178 0.057377
1.15851 1.99888 6.64339 0.156532 -0.139580 0.019306
6.09818 1.56851 4.21208 -0.186569 0.011130 0.163603
5.07764 7.51587 4.21735 0.029345 -0.025489 -0.089334
6.51483 5.17289 1.34856 -0.023867 0.036912 0.033337
1.85621 9.30867 6.75869 -0.008118 -0.054100 -0.109214
8.61595 -0.10263 3.66791 -0.365407 0.163145 0.141432
2.45164 6.90631 8.36412 0.068129 0.126952 -0.013652
7.25874 7.86146 8.12591 0.026499 0.046766 -0.115368
4.72703 0.60416 0.89725 -0.092136 0.005738 0.186669
8.79083 1.54174 8.15734 -0.014919 -0.117392 -0.013732
6.33805 3.88290 6.27099 -0.646457 -0.338485 -0.223404
4.99490 6.40427 6.83581 -0.081130 -0.001225 0.088166
9.20667 9.23060 6.58602 0.326503 -0.116211 0.142584
3.90674 2.57497 7.86058 -0.016808 0.029035 0.218112
7.85944 7.28812 2.79797 -0.107696 -0.111067 0.158379
7.13614 4.44924 2.70901 0.073908 -0.125777 -0.016015
9.34927 4.05201 1.37933 0.032412 -0.062148 0.090151
9.41258 4.81961 9.10387 0.042958 0.024602 -0.067982
8.82606 2.27853 9.62316 0.024612 -0.002064 0.031563
3.63203 3.68888 3.20786 0.013566 0.128606 0.017007
1.39419 2.58308 2.47188 -0.214515 -0.146434 0.144864
1.51537 0.56653 7.34707 -0.014050 0.128449 -0.165061
3.15859 0.99238 3.53998 -0.423123 0.313871 -0.410972
0.26764 6.71920 0.48780 -0.094820 0.009491 0.003151
7.18751 1.46489 7.75344 0.027631 -0.001815 0.052412
6.43809 9.23150 8.54659 0.049852 -0.090324 0.000882
9.52453 3.61961 3.91181 -0.071737 -0.199521 -0.141459
9.60124 1.01973 3.03406 0.083703 0.225829 -0.192158
4.89418 5.11835 1.35112 0.071423 -0.026190 -0.020791
2.29817 5.58745 1.93515 -0.053707 -0.015517 0.047638
0.87607 6.49955 8.14209 0.084369 -0.011329 0.061545
2.81078 6.84699 9.94252 -0.026446 0.008540 -0.079241
2.54390 2.81363 6.95651 -0.021226 -0.000077 -0.037183
0.96019 1.96713 5.03762 -0.000864 0.027424 -0.154920
5.05876 0.73367 5.19252 -0.435939 0.126255 0.016402
6.63139 2.81567 5.08746 0.274006 0.093135 -0.064402
4.20174 6.27920 3.62954 0.113852 0.064396 0.079863
4.46283 8.88966 3.58924 0.113358 -0.354227 -0.159057
7.08051 4.32595 0.06238 -0.047950 0.017300 0.030720
7.10152 6.73600 1.41349 0.155362 0.015489 0.092778
2.72388 9.46157 5.41177 -0.267130 -0.074010 0.398524
0.46588 8.54182 6.38850 -0.106687 -0.001189 0.243648
7.08119 0.36681 3.77021 0.427275 0.293308 -0.560957
8.63687 8.73963 2.76482 -0.100770 -0.282104 0.090362
2.63768 8.48229 7.91245 0.072668 -0.123067 0.089047
3.53491 6.03933 7.49838 0.111127 0.076114 -0.065173
6.10882 6.70861 8.00121 -0.019501 0.117694 0.040639
8.52756 7.34709 9.04757 -0.112790 0.053196 0.006909
5.93775 1.10606 10.10820 0.111650 -0.011265 -0.152607
3.75890 1.92555 1.20824 -0.032759 -0.031120 0.243127
9.21592 10.16796 7.96829 -0.039540 -0.028463 -0.172962
9.87321 2.41170 7.23988 0.024983 0.007487 -0.004753
7.77460 4.28035 6.87278 0.469932 0.094940 0.242355
5.56883 5.25380 5.83599 0.044292 0.153415 -0.162539
3.46890 3.32786 9.24755 -0.066139 -0.158896 -0.383922
4.84675 7.68884 5.83265 0.101746 -0.223825 0.012285
8.00557 8.14018 6.68426 -0.094135 0.106848 0.059346
9.02014 10.09061 5.23916 0.225567 -0.143635 0.143433
4.46702 0.98928 8.00595 0.193229 0.116689 -0.093736
5.21877 3.31480 7.29048 -0.053155 -0.058629 0.211511
9.01705 6.16809 3.18378 -0.009841 -0.069226 -0.022989
6.67014 7.35302 3.92359 0.134504 0.171793 -0.225961
3.85581 9.57049 0.31967 0.061665 -0.060289 0.200566
4.12959 3.37207 9.95781 0.005213 -0.013000 0.191598
8.52319 3.76275 6.51679 0.142889 0.175193 0.176142
3.47503 9.55814 9.63999 -0.150963 -0.012606 -0.313586
1.91120 8.11047 1.81116 -0.009675 0.028630 0.044689
5.38177 0.14023 2.11192 -0.044237 -0.095950 -0.139297
5.69206 2.14725 2.93144 -0.351262 0.068389 0.155711
-----------------------------------------------------------------------------------
total drift: 0.006994 -0.034392 0.010501
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.4149725365 eV
energy without entropy= -580.4734435289 energy(sigma->0) = -580.43446287
d Force = 0.9576304E-01[-0.754E-02, 0.199E+00] d Energy = 0.9713660E-01-0.137E-02
d Force =-0.7732151E+01[-0.808E+01,-0.739E+01] d Ewald =-0.7730810E+01-0.134E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.097137 1 .order -0.095763 -0.199065 0.007539
(g-gl).g = 0.365E+00 g.g = 0.351E+00 gl.gl = 0.699E+00
g(Force) = 0.351E+00 g(Stress)= 0.000E+00 ortho = 0.579E-03
gamma = 0.52268
trial = 0.56587
opt step = 0.54598 (harmonic = 0.54522) maximal distance =0.02121530
next E = -580.415105 (d E = -0.09727)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 1) ---------------------------------------
eigenvalue-minimisations : 3856
total energy-change (2. order) :-0.6454366E-04 (-0.4550914E-02)
number of electron 389.9999847 magnetization
augmentation part 27.8292269 magnetization
free energy = -0.580415038178E+03 energy without entropy= -0.580473801585E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 2) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.7962332E-04 (-0.1100128E-03)
number of electron 389.9999847 magnetization
augmentation part 27.8294776 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
0.9766
free energy = -0.580415117801E+03 energy without entropy= -0.580473991275E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 3) ---------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) : 0.1326311E-04 (-0.3796052E-05)
number of electron 389.9999847 magnetization
augmentation part 27.8292556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
1.0213 1.6256
free energy = -0.580415104538E+03 energy without entropy= -0.580473782449E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 16( 4) ---------------------------------------
eigenvalue-minimisations : 2968
total energy-change (2. order) : 0.4880007E-05 (-0.2730710E-05)
number of electron 389.9999847 magnetization
augmentation part 27.8292556 magnetization
free energy = -0.580415099658E+03 energy without entropy= -0.580473673314E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.9181 2 -87.8713 3 -87.7699 4 -87.6259 5 -87.2091
6 -88.0140 7 -88.0320 8 -87.8727 9 -87.8612 10 -88.1273
11 -87.1768 12 -87.7795 13 -87.9799 14 -87.6990 15 -87.8684
16 -87.8006 17 -88.0948 18 -86.8583 19 -88.3146 20 -87.4249
21 -87.7846 22 -87.8168 23 -87.6940 24 -88.1438 25 -73.5966
26 -73.6848 27 -73.5090 28 -73.9308 29 -73.6762 30 -73.5650
31 -73.7031 32 -73.6929 33 -73.5328 34 -73.7507 35 -73.7731
36 -73.9631 37 -73.8182 38 -73.9050 39 -73.5884 40 -73.6025
41 -73.4354 42 -73.7142 43 -73.8324 44 -73.4056 45 -73.6192
46 -73.7338 47 -73.5009 48 -73.6991 49 -73.7127 50 -73.8285
51 -73.5167 52 -73.4641 53 -74.0131 54 -73.7864 55 -73.7601
56 -73.7183 57 -73.7660 58 -73.3133 59 -73.4720 60 -73.7634
61 -74.0396 62 -73.2943 63 -73.4224 64 -73.2315 65 -73.5575
66 -73.6078 67 -73.7079 68 -73.5120 69 -73.4296 70 -73.6773
71 -73.6792 72 -73.0535 73 -37.2705 74 -37.3915 75 -37.2438
76 -33.4631 77 -33.4261 78 -33.6035
E-fermi : 0.3345 XC(G=0): -8.4244 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5326 2.00000
2 -19.3078 2.00000
3 -19.1410 2.00000
4 -19.0875 2.00000
5 -18.9597 2.00000
6 -18.9412 2.00000
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70 -5.9683 2.00000
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100 -3.7784 2.00000
101 -3.6943 2.00000
102 -3.5474 2.00000
103 -3.4339 2.00000
104 -3.3382 2.00000
105 -3.2820 2.00000
106 -3.2288 2.00000
107 -3.1234 2.00000
108 -3.0953 2.00000
109 -3.0478 2.00000
110 -3.0141 2.00000
111 -3.0113 2.00000
112 -2.9053 2.00000
113 -2.8504 2.00000
114 -2.7843 2.00000
115 -2.7526 2.00000
116 -2.6854 2.00000
117 -2.6691 2.00000
118 -2.6201 2.00000
119 -2.5545 2.00000
120 -2.5244 2.00000
121 -2.5085 2.00000
122 -2.4685 2.00000
123 -2.4348 2.00000
124 -2.4088 2.00000
125 -2.3667 2.00000
126 -2.2894 2.00000
127 -2.2859 2.00000
128 -2.2553 2.00000
129 -2.1874 2.00000
130 -2.1314 2.00000
131 -2.1216 2.00000
132 -2.0808 2.00000
133 -2.0296 2.00000
134 -1.9752 2.00000
135 -1.9458 2.00000
136 -1.9009 2.00000
137 -1.8715 2.00000
138 -1.8445 2.00000
139 -1.8288 2.00000
140 -1.7856 2.00000
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142 -1.7344 2.00000
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144 -1.6896 2.00000
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146 -1.5730 2.00000
147 -1.5570 2.00000
148 -1.5019 2.00000
149 -1.4990 2.00000
150 -1.4630 2.00000
151 -1.4455 2.00000
152 -1.4326 2.00000
153 -1.3710 2.00000
154 -1.3452 2.00000
155 -1.3351 2.00000
156 -1.2779 2.00000
157 -1.2531 2.00000
158 -1.2351 2.00000
159 -1.2047 2.00000
160 -1.1611 2.00000
161 -1.0957 2.00000
162 -1.0681 2.00000
163 -1.0405 2.00000
164 -1.0392 2.00000
165 -0.9915 2.00000
166 -0.9860 2.00000
167 -0.9554 2.00000
168 -0.9115 2.00000
169 -0.8759 2.00000
170 -0.8476 2.00000
171 -0.8406 2.00000
172 -0.7871 2.00000
173 -0.7597 2.00000
174 -0.7218 2.00000
175 -0.7034 2.00000
176 -0.6428 2.00000
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178 -0.5661 2.00000
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180 -0.5283 2.00000
181 -0.4924 2.00000
182 -0.4739 2.00000
183 -0.4364 2.00000
184 -0.4294 2.00000
185 -0.4105 2.00000
186 -0.3426 2.00002
187 -0.3020 2.00006
188 -0.2284 2.00051
189 -0.1633 2.00243
190 -0.1484 2.00337
191 -0.0387 2.02409
192 -0.0009 2.03912
193 0.0539 2.06333
194 0.1651 2.00222
195 0.2178 1.82455
196 5.4489 -0.00000
197 6.6870 0.00000
198 6.9667 0.00000
199 7.0457 0.00000
200 7.2578 0.00000
201 7.4657 0.00000
202 7.5273 0.00000
203 7.6001 0.00000
204 7.7453 0.00000
205 7.8676 0.00000
206 7.9897 0.00000
207 8.1518 0.00000
208 8.1902 0.00000
209 8.2849 0.00000
210 8.3594 0.00000
211 8.4060 0.00000
212 8.4398 0.00000
213 8.4838 0.00000
214 8.5485 0.00000
215 8.5537 0.00000
216 8.6427 0.00000
217 8.7364 0.00000
218 8.7822 0.00000
219 8.8425 0.00000
220 8.9625 0.00000
221 8.9841 0.00000
222 9.0227 0.00000
223 9.0971 0.00000
224 9.1573 0.00000
225 9.1825 0.00000
226 9.1915 0.00000
227 9.2355 0.00000
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230 9.4515 0.00000
231 9.5094 0.00000
232 9.5275 0.00000
233 9.5893 0.00000
234 9.6064 0.00000
235 9.6680 0.00000
236 9.7038 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.4697 2.00000
2 -19.3671 2.00000
3 -19.2011 2.00000
4 -19.0524 2.00000
5 -18.9742 2.00000
6 -18.9436 2.00000
7 -18.8593 2.00000
8 -18.8040 2.00000
9 -18.7254 2.00000
10 -18.5942 2.00000
11 -18.5437 2.00000
12 -18.5197 2.00000
13 -18.3950 2.00000
14 -18.3379 2.00000
15 -18.2260 2.00000
16 -18.1561 2.00000
17 -18.0893 2.00000
18 -18.0092 2.00000
19 -17.9446 2.00000
20 -17.8331 2.00000
21 -17.8200 2.00000
22 -17.7631 2.00000
23 -17.6929 2.00000
24 -17.6692 2.00000
25 -17.6102 2.00000
26 -17.5995 2.00000
27 -17.5405 2.00000
28 -17.5070 2.00000
29 -17.4858 2.00000
30 -17.4680 2.00000
31 -17.4350 2.00000
32 -17.4152 2.00000
33 -17.4084 2.00000
34 -17.3770 2.00000
35 -17.3668 2.00000
36 -17.3380 2.00000
37 -17.3235 2.00000
38 -17.3009 2.00000
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41 -17.2608 2.00000
42 -17.2332 2.00000
43 -17.2037 2.00000
44 -17.1842 2.00000
45 -17.1651 2.00000
46 -17.1365 2.00000
47 -17.0573 2.00000
48 -16.9438 2.00000
49 -8.7257 2.00000
50 -8.6270 2.00000
51 -8.5498 2.00000
52 -8.3262 2.00000
53 -8.1829 2.00000
54 -7.9322 2.00000
55 -7.8786 2.00000
56 -7.7507 2.00000
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60 -7.2628 2.00000
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63 -6.8368 2.00000
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65 -6.5985 2.00000
66 -6.4927 2.00000
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68 -6.2151 2.00000
69 -6.0428 2.00000
70 -5.8651 2.00000
71 -5.7061 2.00000
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73 -5.6126 2.00000
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78 -5.3034 2.00000
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116 -2.6950 2.00000
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188 -0.2280 2.00051
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190 -0.1481 2.00339
191 -0.0442 2.02222
192 -0.0245 2.02926
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195 0.2283 1.77323
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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
18.929 26.413 0.000 0.004 0.003 0.001 0.008 0.007
26.413 36.861 0.001 0.006 0.005 0.001 0.011 0.009
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0.004 0.006 -0.001 4.242 0.000 -0.001 7.910 0.001
0.003 0.005 -0.001 0.000 4.242 -0.001 0.001 7.909
0.001 0.001 7.908 -0.001 -0.001 14.755 -0.003 -0.002
0.008 0.011 -0.001 7.910 0.001 -0.003 14.758 0.001
0.007 0.009 -0.001 0.001 7.909 -0.002 0.001 14.756
total augmentation occupancy for first ion, spin component: 1
12.735 -6.715 -0.183 -0.211 0.048 0.071 0.090 -0.009
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0.048 -0.052 -0.589 0.365 5.704 0.219 -0.130 -1.861
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0.090 -0.048 -0.077 -1.913 -0.130 0.029 0.648 0.049
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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 486.74247 486.74247 486.74247
Ewald -3299.31568 -3650.40459 -4952.52944 -145.98132 -644.33641 -669.41909
Hartree 4091.17943 4081.22048 3185.51123 -79.00879 -663.37688 -424.33708
E(xc) -1812.21648 -1812.67424 -1812.58434 -0.14467 -0.10802 -0.05635
Local -6472.93010 -6153.57614 -3952.51660 216.78676 1329.47232 1090.25665
n-local -415.98893 -428.98151 -445.12156 -2.30683 10.26548 -6.24470
augment 209.82832 213.12082 214.28572 0.83473 -2.46668 0.35278
Kinetic 7188.60739 7246.18989 7271.10711 13.69780 -42.36951 11.24807
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.0935737 -18.3628242 -5.1054097 3.8776667 -12.9197035 1.8002931
in kB -36.2720986 -27.6446399 -7.6860297 5.8377022 -19.4501972 2.7102832
external PRESSURE = -23.8675894 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.670E+02 -.784E+01 -.527E+02 0.657E+02 0.758E+01 0.508E+02 0.128E+01 0.216E+00 0.201E+01 0.564E-04 0.796E-03 0.164E-03
-.327E+02 0.599E+02 -.127E+01 0.340E+02 -.559E+02 0.178E+01 -.130E+01 -.405E+01 -.512E+00 0.145E-03 0.876E-03 -.194E-02
0.348E+02 0.168E+01 0.410E+02 -.351E+02 -.249E+01 -.412E+02 0.387E+00 0.726E+00 0.179E-01 0.279E-02 -.117E-02 -.341E-04
0.418E+02 0.260E+02 0.340E+02 -.408E+02 -.252E+02 -.349E+02 -.723E+00 -.489E+00 0.754E+00 0.136E-02 -.189E-02 -.270E-03
0.152E+02 -.120E+03 -.982E+02 -.139E+02 0.124E+03 0.989E+02 -.131E+01 -.378E+01 -.716E+00 0.758E-03 0.302E-02 -.313E-02
0.203E+01 0.408E+02 -.260E+02 -.131E+01 -.386E+02 0.300E+02 -.840E+00 -.193E+01 -.409E+01 0.118E-02 -.378E-02 0.338E-02
-.425E+01 -.723E+01 0.384E+02 0.546E+01 0.681E+01 -.385E+02 -.100E+01 0.434E+00 0.187E+00 0.103E-03 0.107E-02 0.235E-02
0.572E+02 -.212E+02 -.777E+01 -.576E+02 0.220E+02 0.769E+01 0.521E+00 -.848E+00 0.208E+00 -.278E-03 0.204E-02 -.685E-05
-.179E+02 -.323E+02 0.128E+02 0.198E+02 0.293E+02 -.109E+02 -.178E+01 0.302E+01 -.179E+01 0.227E-02 0.264E-02 -.266E-02
-.286E+00 -.904E+02 -.271E+02 0.202E+01 0.864E+02 0.262E+02 -.158E+01 0.380E+01 0.907E+00 -.213E-02 -.255E-02 0.765E-03
0.714E+01 -.443E+02 0.102E+03 -.852E+01 0.454E+02 -.106E+03 0.119E+01 -.107E+01 0.407E+01 -.109E-02 -.174E-02 -.161E-02
0.290E+02 0.450E+01 0.474E+02 -.301E+02 -.267E+01 -.468E+02 0.112E+01 -.186E+01 -.652E+00 -.192E-02 0.188E-02 -.408E-03
0.443E+02 -.175E+02 0.404E+02 -.430E+02 0.157E+02 -.384E+02 -.136E+01 0.181E+01 -.200E+01 -.185E-03 0.442E-03 -.732E-03
0.512E+00 0.439E+02 -.475E+00 -.188E+01 -.432E+02 0.735E+00 0.137E+01 -.818E+00 -.377E+00 -.144E-02 -.293E-02 0.380E-02
-.557E+02 0.425E+02 0.978E+02 0.529E+02 -.393E+02 -.953E+02 0.247E+01 -.304E+01 -.237E+01 -.155E-02 -.364E-03 0.157E-02
0.158E+02 0.379E+02 0.354E+01 -.158E+02 -.359E+02 -.929E+00 0.137E+00 -.182E+01 -.262E+01 -.249E-02 0.458E-02 0.292E-03
-.218E+01 0.712E+01 -.660E+02 0.262E+01 -.806E+01 0.615E+02 -.420E+00 0.987E+00 0.447E+01 0.124E-02 0.106E-02 0.364E-03
-.184E+02 0.549E+02 -.673E+02 0.206E+02 -.590E+02 0.705E+02 -.224E+01 0.416E+01 -.297E+01 0.145E-02 -.560E-02 0.212E-03
-.504E+02 0.760E+00 -.694E+02 0.494E+02 -.202E+01 0.695E+02 0.954E+00 0.115E+01 -.136E+00 0.488E-03 -.207E-02 -.444E-03
-.165E+02 -.195E+02 0.204E+02 0.177E+02 0.203E+02 -.196E+02 -.183E+01 -.118E+01 -.100E+01 0.511E-02 0.959E-03 -.215E-02
0.445E+02 0.120E+02 -.341E+02 -.429E+02 -.109E+02 0.313E+02 -.168E+01 -.108E+01 0.286E+01 -.133E-02 0.410E-02 0.187E-02
-.188E+02 0.498E+02 0.402E+01 0.189E+02 -.507E+02 -.659E+01 0.195E+00 0.842E+00 0.269E+01 0.239E-02 -.247E-02 0.376E-02
0.679E+02 -.812E+01 -.194E+02 -.658E+02 0.118E+02 0.227E+02 -.212E+01 -.360E+01 -.301E+01 -.884E-03 -.733E-02 -.509E-02
-.596E+02 -.638E+02 0.271E+02 0.584E+02 0.616E+02 -.252E+02 0.111E+01 0.212E+01 -.169E+01 -.384E-03 -.453E-03 -.245E-03
0.592E+02 0.105E+03 -.904E+02 -.780E+02 -.120E+03 0.112E+03 0.188E+02 0.153E+02 -.219E+02 -.167E-02 -.177E-02 -.392E-03
-.166E+03 0.727E+02 0.662E+01 0.192E+03 -.785E+02 -.637E+01 -.255E+02 0.572E+01 -.164E+00 -.669E-03 0.192E-02 -.343E-02
-.109E+03 0.413E+02 0.100E+03 0.116E+03 -.524E+02 -.124E+03 -.751E+01 0.112E+02 0.240E+02 0.221E-02 0.417E-02 -.235E-02
-.108E+03 0.131E+03 -.162E+03 0.112E+03 -.146E+03 0.182E+03 -.397E+01 0.155E+02 -.191E+02 -.111E-02 -.169E-02 -.353E-02
0.259E+02 -.288E+02 -.108E+03 -.161E+02 0.267E+02 0.133E+03 -.971E+01 0.218E+01 -.246E+02 0.132E-02 -.180E-02 -.358E-03
0.503E+02 -.677E+01 0.167E+03 -.598E+02 0.182E+02 -.192E+03 0.928E+01 -.116E+02 0.254E+02 0.244E-02 0.330E-03 0.216E-02
-.136E+02 -.112E+02 -.190E+03 0.142E+02 0.132E+02 0.216E+03 -.614E+00 -.184E+01 -.262E+02 -.145E-02 -.931E-02 0.192E-02
0.101E+03 0.573E+02 0.819E+02 -.113E+03 -.613E+02 -.823E+02 0.115E+02 0.426E+01 0.548E-01 0.474E-02 -.453E-02 -.764E-03
-.240E+00 -.122E+03 -.132E+03 -.169E+02 0.126E+03 0.150E+03 0.170E+02 -.436E+01 -.183E+02 0.339E-02 0.312E-02 -.504E-02
-.539E+01 -.211E+02 0.209E+02 -.324E+01 0.348E+02 -.418E+02 0.866E+01 -.137E+02 0.209E+02 0.364E-02 -.383E-02 0.154E-02
0.328E+02 0.489E+02 -.129E+03 -.408E+02 -.540E+02 0.137E+03 0.805E+01 0.498E+01 -.851E+01 -.178E-02 0.136E-03 0.224E-02
-.522E+02 -.938E+02 -.117E+03 0.506E+02 0.995E+02 0.145E+03 0.156E+01 -.589E+01 -.281E+02 0.333E-03 -.427E-03 0.318E-02
-.476E+02 0.793E+02 0.222E+03 0.515E+02 -.815E+02 -.247E+03 -.383E+01 0.243E+01 0.247E+02 -.290E-02 -.198E-02 0.338E-02
0.718E+02 -.241E+02 0.119E+03 -.837E+02 0.221E+02 -.141E+03 0.119E+02 0.190E+01 0.224E+02 -.804E-03 0.307E-02 0.546E-03
0.130E+03 -.166E+02 -.583E+02 -.150E+03 0.472E+00 0.633E+02 0.199E+02 0.161E+02 -.493E+01 -.500E-03 0.590E-02 -.127E-02
0.170E+02 0.830E+02 0.140E+03 -.240E+02 -.894E+02 -.165E+03 0.713E+01 0.639E+01 0.252E+02 -.856E-03 0.555E-02 -.147E-02
-.816E+02 -.291E+02 -.854E+02 0.109E+03 0.273E+02 0.934E+02 -.269E+02 0.177E+01 -.805E+01 -.132E-02 0.840E-02 -.180E-02
0.589E+02 -.169E+03 0.309E+02 -.566E+02 0.190E+03 -.420E+02 -.238E+01 -.213E+02 0.112E+02 -.569E-02 -.325E-02 -.457E-02
-.369E+02 -.538E+02 0.363E+02 0.472E+02 0.468E+02 -.410E+02 -.104E+02 0.704E+01 0.457E+01 0.514E-03 -.512E-03 0.453E-02
-.248E+01 -.250E+01 -.705E+02 0.781E+01 0.362E+01 0.101E+03 -.576E+01 -.981E+00 -.306E+02 0.338E-03 0.875E-03 -.572E-02
-.610E+02 -.241E+02 0.858E+02 0.772E+02 0.284E+02 -.922E+02 -.159E+02 -.417E+01 0.632E+01 0.472E-02 -.389E-02 -.254E-03
0.160E+03 -.929E+01 -.147E+02 -.170E+03 0.744E+01 0.259E+02 0.919E+01 0.190E+01 -.112E+02 -.246E-02 0.202E-02 -.949E-03
0.749E+02 0.282E+02 0.207E+03 -.752E+02 -.255E+02 -.236E+03 0.432E+00 -.300E+01 0.297E+02 -.142E-02 0.393E-02 -.281E-02
0.988E+02 0.424E+02 0.854E+02 -.117E+03 -.495E+02 -.108E+03 0.183E+02 0.719E+01 0.226E+02 0.206E-02 -.254E-03 -.147E-02
0.298E+02 -.180E+03 0.128E+03 -.333E+02 0.198E+03 -.152E+03 0.373E+01 -.179E+02 0.236E+02 -.334E-03 0.187E-02 -.261E-02
0.910E+02 0.105E+03 0.977E+02 -.977E+02 -.116E+03 -.107E+03 0.648E+01 0.113E+02 0.922E+01 -.466E-03 -.288E-02 0.365E-02
-.199E+02 0.208E+03 0.123E+03 0.210E+02 -.236E+03 -.135E+03 -.121E+01 0.283E+02 0.121E+02 0.274E-02 -.484E-02 0.958E-02
0.819E+01 0.258E+02 0.137E+03 -.214E+02 -.409E+02 -.143E+03 0.136E+02 0.155E+02 0.556E+01 -.664E-02 0.290E-02 -.225E-02
-.155E+03 -.245E+02 0.158E+03 0.172E+03 0.258E+02 -.177E+03 -.163E+02 -.160E+01 0.190E+02 0.118E-02 0.729E-03 0.398E-02
-.284E+02 -.374E+02 -.105E+03 0.472E+02 0.496E+02 0.119E+03 -.187E+02 -.122E+02 -.144E+02 -.295E-02 0.109E-02 0.371E-02
0.112E+03 0.111E+03 0.220E+02 -.118E+03 -.135E+03 -.262E+02 0.679E+01 0.248E+02 0.417E+01 -.563E-02 0.109E-01 0.801E-03
0.143E+02 0.489E+02 -.139E+03 -.154E+02 -.662E+02 0.159E+03 0.103E+01 0.174E+02 -.199E+02 0.117E-03 0.633E-02 0.255E-02
-.265E+02 -.749E+02 -.107E+03 0.255E+02 0.834E+02 0.123E+03 0.927E+00 -.846E+01 -.152E+02 0.385E-02 0.184E-02 -.308E-02
-.110E+03 -.108E+02 -.156E+03 0.131E+03 0.289E+02 0.168E+03 -.210E+02 -.181E+02 -.121E+02 -.899E-03 -.786E-02 0.430E-02
0.749E+02 0.184E+01 0.807E+02 -.771E+02 0.125E+02 -.102E+03 0.222E+01 -.144E+02 0.213E+02 0.619E-02 -.128E-01 0.669E-02
-.798E+02 0.564E+02 -.220E+03 0.883E+02 -.697E+02 0.241E+03 -.852E+01 0.133E+02 -.208E+02 0.283E-02 -.476E-02 0.888E-03
-.524E+02 -.152E+03 -.158E+02 0.458E+02 0.174E+03 0.110E+02 0.667E+01 -.224E+02 0.484E+01 -.127E-02 -.900E-03 0.554E-03
-.141E+03 -.122E+03 -.137E+02 0.144E+03 0.152E+03 0.399E+02 -.256E+01 -.295E+02 -.259E+02 0.122E-02 0.526E-03 -.452E-04
0.319E+02 0.785E+01 0.997E+02 -.355E+02 -.405E+01 -.127E+03 0.368E+01 -.366E+01 0.272E+02 0.306E-02 0.337E-02 0.630E-03
0.157E+03 -.765E+02 -.883E+02 -.193E+03 0.907E+02 0.884E+02 0.357E+02 -.144E+02 -.396E+00 -.122E-02 0.223E-03 0.360E-02
0.611E+02 -.666E+02 -.378E+02 -.684E+02 0.941E+02 0.488E+02 0.734E+01 -.277E+02 -.110E+02 -.289E-02 0.182E-02 0.247E-02
-.230E+02 0.115E+03 0.114E+03 0.131E+02 -.132E+03 -.140E+03 0.983E+01 0.166E+02 0.253E+02 0.436E-02 0.529E-03 0.356E-02
-.442E+02 0.957E+01 0.572E+02 0.478E+02 0.820E+01 -.544E+02 -.338E+01 -.179E+02 -.275E+01 0.494E-02 -.414E-02 0.382E-02
0.107E+03 0.928E+02 -.214E+02 -.124E+03 -.112E+03 0.142E+02 0.173E+02 0.197E+02 0.710E+01 0.968E-04 -.106E-01 0.132E-02
0.404E+02 -.560E+02 -.481E+02 -.362E+02 0.600E+02 0.574E+02 -.428E+01 -.406E+01 -.905E+01 0.660E-02 -.282E-02 -.247E-02
-.233E+03 -.853E+02 -.128E+03 0.259E+03 0.954E+02 0.143E+03 -.262E+02 -.101E+02 -.143E+02 0.254E-02 -.278E-03 0.170E-02
-.702E+02 -.139E+02 -.255E+02 0.791E+02 0.117E+02 0.428E+02 -.878E+01 0.242E+01 -.175E+02 -.151E-02 0.219E-02 0.852E-04
0.104E+03 0.111E+03 -.812E+02 -.106E+03 -.137E+03 0.106E+03 0.243E+01 0.261E+02 -.247E+02 0.156E-02 -.184E-02 -.254E-02
-.392E+02 -.154E+02 -.544E+02 0.447E+02 0.159E+02 0.609E+02 -.550E+01 -.497E+00 -.629E+01 0.315E-02 0.733E-04 0.362E-02
-.745E+02 0.145E+02 0.355E+02 0.811E+02 -.184E+02 -.382E+02 -.642E+01 0.415E+01 0.287E+01 0.384E-03 -.333E-05 0.224E-03
0.459E+02 0.436E+01 0.475E+02 -.495E+02 -.471E+01 -.555E+02 0.340E+01 0.338E+00 0.771E+01 0.159E-03 -.986E-03 0.610E-03
0.108E+02 -.341E+02 -.203E+02 -.106E+02 0.370E+02 0.221E+02 -.266E+00 -.291E+01 -.177E+01 0.543E-03 -.181E-05 -.859E-03
-.181E+02 0.149E+02 0.277E+01 0.197E+02 -.162E+02 -.711E-01 -.162E+01 0.121E+01 -.283E+01 -.768E-03 -.176E-03 -.132E-02
-.507E+01 -.794E+01 0.302E+02 0.398E+01 0.942E+01 -.330E+02 0.732E+00 -.141E+01 0.295E+01 -.583E-03 -.614E-03 -.178E-03
-----------------------------------------------------------------------------------------------
-.189E+02 -.446E+01 0.165E+02 0.391E-13 -.307E-12 -.782E-13 0.188E+02 0.445E+01 -.165E+02 0.291E-01 -.238E-01 0.261E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78568 4.57930 2.82456 -0.053487 -0.045584 0.074616
8.65275 3.82933 10.12714 -0.078050 -0.076325 -0.012523
2.99366 2.30259 2.60515 0.074317 -0.090616 -0.211161
3.85037 10.10039 4.48102 0.261881 0.257122 -0.131260
1.80985 6.86941 1.03461 0.013292 0.047742 0.029248
6.00890 0.60688 8.54738 -0.117384 0.238231 -0.018339
0.25060 2.29056 3.60309 0.200721 0.009361 0.079886
3.75137 5.17870 2.53937 0.040157 -0.122969 0.121574
9.84428 6.37785 9.21918 0.127322 0.040670 0.059241
1.15845 1.99888 6.64345 0.155690 -0.133390 0.011515
6.09845 1.56801 4.21267 -0.193116 0.009482 0.157060
5.07739 7.51578 4.21719 0.041394 -0.026855 -0.077706
6.51479 5.17287 1.34855 -0.020285 0.039803 0.035195
1.85616 9.30882 6.75886 -0.007676 -0.054843 -0.113595
8.61570 -0.10246 3.66780 -0.332195 0.151185 0.136376
2.45155 6.90630 8.36412 0.074969 0.119822 -0.016435
7.25878 7.86152 8.12586 0.021548 0.040428 -0.112673
4.72711 0.60429 0.89759 -0.091389 0.008703 0.174527
8.79079 1.54180 8.15721 -0.015658 -0.114778 -0.008351
6.33794 3.88296 6.27084 -0.637746 -0.322120 -0.208769
4.99467 6.40438 6.83597 -0.072620 -0.002983 0.079504
9.20673 9.23046 6.58632 0.313404 -0.108220 0.127309
3.90650 2.57474 7.86090 -0.010668 0.032833 0.205337
7.85911 7.28793 2.79804 -0.104919 -0.104698 0.154296
7.13626 4.44942 2.70902 0.068578 -0.126767 -0.015785
9.34927 4.05215 1.37946 0.032216 -0.063455 0.083871
9.41246 4.81960 9.10377 0.044471 0.025033 -0.066174
8.82606 2.27855 9.62319 0.024315 -0.004405 0.028788
3.63205 3.68913 3.20787 0.012420 0.117248 0.015772
1.39407 2.58303 2.47179 -0.202863 -0.144672 0.146782
1.51525 0.56679 7.34713 -0.010961 0.115739 -0.162369
3.15850 0.99256 3.53988 -0.409139 0.298006 -0.395046
0.26761 6.71916 0.48773 -0.091388 0.010344 0.004808
7.18751 1.46478 7.75345 0.027595 0.000001 0.050679
6.43815 9.23135 8.54659 0.046660 -0.082222 0.001579
9.52446 3.62000 3.91183 -0.069299 -0.202123 -0.139087
9.60154 1.02005 3.03384 0.071855 0.215738 -0.182365
4.89430 5.11845 1.35112 0.066525 -0.027349 -0.021356
2.29818 5.58741 1.93516 -0.053389 -0.013087 0.045259
0.87612 6.49958 8.14207 0.082358 -0.011796 0.057871
2.81077 6.84700 9.94244 -0.024026 0.008199 -0.078948
2.54376 2.81365 6.95646 -0.018490 -0.001329 -0.034914
0.96000 1.96704 5.03753 0.004024 0.027607 -0.140989
5.05885 0.73290 5.19370 -0.423140 0.138925 0.001294
6.63093 2.81603 5.08721 0.277820 0.086607 -0.064288
4.20172 6.27933 3.62954 0.107832 0.054272 0.072861
4.46309 8.88940 3.58911 0.103514 -0.334538 -0.154545
7.08052 4.32609 0.06246 -0.047306 0.013515 0.027077
7.10136 6.73596 1.41331 0.155942 0.016017 0.095387
2.72380 9.46150 5.41188 -0.262500 -0.070716 0.394965
0.46573 8.54218 6.38785 -0.095688 -0.005463 0.250057
7.08148 0.36621 3.77058 0.398856 0.306980 -0.558980
8.63653 8.73942 2.76418 -0.099303 -0.267567 0.101410
2.63769 8.48203 7.91243 0.069878 -0.113118 0.085978
3.53494 6.03920 7.49835 0.101813 0.078243 -0.059401
6.10897 6.70839 8.00110 -0.019291 0.119769 0.042704
8.52752 7.34708 9.04752 -0.107802 0.051946 0.008832
5.93773 1.10604 10.10806 0.108685 -0.011334 -0.145194
3.75877 1.92555 1.20810 -0.029738 -0.031252 0.241524
9.21588 10.16808 7.96823 -0.037694 -0.031784 -0.169358
9.87320 2.41167 7.23989 0.024571 0.008719 -0.005342
7.77535 4.28057 6.87293 0.437756 0.089735 0.231741
5.56844 5.25402 5.83571 0.050670 0.144964 -0.156724
3.46892 3.32794 9.24733 -0.051538 -0.155860 -0.359826
4.84674 7.68888 5.83266 0.100461 -0.223623 0.011049
8.00547 8.13997 6.68431 -0.087529 0.109900 0.055456
9.01938 10.09091 5.23951 0.230077 -0.148770 0.142788
4.46703 0.98910 8.00608 0.189469 0.118696 -0.094381
5.21853 3.31463 7.29032 -0.050235 -0.058298 0.210459
9.01705 6.16826 3.18371 -0.009176 -0.069435 -0.021970
6.67010 7.35284 3.92380 0.131444 0.171173 -0.226128
3.85599 9.57055 0.31994 0.048300 -0.062989 0.174394
4.12997 3.37213 9.95786 -0.011662 -0.014131 0.174538
8.52316 3.76228 6.51643 0.146548 0.173441 0.174069
3.47493 9.55810 9.63978 -0.139373 -0.011327 -0.288138
1.91120 8.11042 1.81110 -0.009494 0.028757 0.044274
5.38173 0.14051 2.11197 -0.040530 -0.098338 -0.132718
5.69357 2.14699 2.93112 -0.352604 0.064174 0.162887
-----------------------------------------------------------------------------------
total drift: 0.004557 -0.031128 0.010058
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.4150996584 eV
energy without entropy= -580.4736733142 energy(sigma->0) = -580.43462421
d Force = 0.1354908E-03[ 0.609E-05, 0.265E-03] d Energy = 0.1271218E-03 0.837E-05
d Force = 0.2834176E+00[ 0.283E+00, 0.284E+00] d Ewald = 0.2834170E+00 0.562E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3903030E-01 (-0.3300584E+01)
number of electron 389.9999769 magnetization
augmentation part 27.8481421 magnetization
free energy = -0.580454134837E+03 energy without entropy= -0.580516444906E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 2) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.5800280E-01 (-0.7016995E-01)
number of electron 389.9999769 magnetization
augmentation part 27.8447009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
0.8783
free energy = -0.580512137637E+03 energy without entropy= -0.580576690839E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.7176226E-02 (-0.2075104E-02)
number of electron 389.9999769 magnetization
augmentation part 27.8457100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1507
1.1507 1.1507
free energy = -0.580504961410E+03 energy without entropy= -0.580578017513E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 4) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3997428E-02 (-0.1668536E-02)
number of electron 389.9999770 magnetization
augmentation part 27.8395409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1347
1.9468 0.9961 0.4613
free energy = -0.580500963983E+03 energy without entropy= -0.580578637303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 5) ---------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.2223320E-02 (-0.1344255E-02)
number of electron 389.9999769 magnetization
augmentation part 27.8428420 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0308
2.0061 0.8611 0.8611 0.3951
free energy = -0.580498740663E+03 energy without entropy= -0.580580841802E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.4572898E-03 (-0.2742985E-03)
number of electron 389.9999769 magnetization
augmentation part 27.8423546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0602
2.1612 0.9660 0.9660 0.7976 0.4104
free energy = -0.580498283373E+03 energy without entropy= -0.580580607240E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 7) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.3682389E-03 (-0.7822857E-04)
number of electron 389.9999769 magnetization
augmentation part 27.8424548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1427
2.3345 1.2122 1.2122 0.8463 0.8463 0.4044
free energy = -0.580497915134E+03 energy without entropy= -0.580580915751E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 8) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.2002165E-03 (-0.1898591E-04)
number of electron 389.9999769 magnetization
augmentation part 27.8425164 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2489
2.3016 1.8350 1.4181 1.0091 0.8863 0.8863 0.4059
free energy = -0.580497714918E+03 energy without entropy= -0.580581490771E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 9) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) : 0.1236044E-03 (-0.1721623E-04)
number of electron 389.9999769 magnetization
augmentation part 27.8424391 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.6976 2.0810 1.4947 0.4058 1.0183 1.0183 1.0169 0.8345
free energy = -0.580497591313E+03 energy without entropy= -0.580582232252E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 10) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1299849E-04 (-0.2271754E-04)
number of electron 389.9999769 magnetization
augmentation part 27.8423322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2176
2.7145 2.2474 1.0259 1.0259 1.2895 1.1878 0.8291 0.4058 0.2324
free energy = -0.580497578315E+03 energy without entropy= -0.580582628062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 17( 11) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.2057721E-05 (-0.4961990E-05)
number of electron 389.9999769 magnetization
augmentation part 27.8423322 magnetization
free energy = -0.580497576257E+03 energy without entropy= -0.580582707261E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -73.6706 32 -73.7920 33 -73.4931 34 -73.7271 35 -73.7129
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56 -73.6825 57 -73.6742 58 -73.3824 59 -73.5901 60 -73.7164
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71 -73.7218 72 -73.0990 73 -37.3244 74 -37.2319 75 -37.2539
76 -33.4724 77 -33.5961 78 -33.7981
E-fermi : 0.2189 XC(G=0): -8.4222 alpha+bet : -8.9420
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
18.924 26.405 0.001 0.005 0.003 0.001 0.009 0.006
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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 486.74247 486.74247 486.74247
Ewald -3283.86501 -3654.67959 -4955.89925 -139.67814 -660.07757 -672.28692
Hartree 4104.44149 4077.76643 3182.03300 -75.34401 -674.24321 -423.39012
E(xc) -1812.46080 -1812.96101 -1812.88819 -0.14999 -0.10024 -0.04342
Local -6501.95511 -6146.19035 -3945.08579 206.84384 1355.40922 1091.22511
n-local -416.06616 -428.86970 -444.82803 -2.17086 9.97689 -6.43923
augment 209.87396 213.19238 214.37699 0.82020 -2.41974 0.38161
Kinetic 7189.13730 7247.59517 7272.51337 13.60378 -41.76881 11.56688
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.1518609 -17.4041803 -3.0354276 3.9248198 -13.2234530 1.0139096
in kB -36.3598482 -26.2014324 -4.5697384 5.9086897 -19.9074823 1.5264082
external PRESSURE = -22.3770063 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.167E+02 -.359E+01 0.173E+02 -.806E-12 0.147E-12 -.796E-12 0.168E+02 0.355E+01 -.173E+02 -.340E-01 -.517E-02 -.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78573 4.57282 2.82750 -0.029174 -0.055992 -0.020855
8.65177 3.82832 10.12526 -0.009504 0.035792 -0.022925
2.99126 2.30087 2.60254 -0.111306 0.243618 -0.126105
3.85050 10.10691 4.47071 -0.380455 -0.115955 0.029193
1.80825 6.87075 1.03806 0.021586 0.032657 -0.131432
6.00672 0.61141 8.54713 0.152127 0.004748 -0.092110
0.25261 2.28221 3.59903 0.041827 0.064231 0.313709
3.75035 5.17674 2.54430 0.054124 -0.029751 -0.047018
9.84503 6.37914 9.22202 0.060695 0.019672 -0.064207
1.16389 1.99520 6.64247 -0.092610 -0.025812 -0.008611
6.08764 1.57849 4.20496 0.275968 0.069703 0.167701
5.08354 7.51678 4.21845 0.015004 -0.204406 -0.122072
6.51495 5.17450 1.34987 0.083779 -0.011878 -0.017807
1.85691 9.30427 6.75246 -0.144580 -0.020673 0.465829
8.61191 -0.10191 3.67365 -0.048663 0.184459 -0.007935
2.45530 6.90986 8.36372 -0.129349 0.062357 0.037593
7.25849 7.86146 8.12380 0.129390 0.132719 -0.051789
4.72286 0.60184 0.89556 0.003593 0.029630 0.023226
8.79124 1.53748 8.15971 0.095449 0.014472 -0.127045
6.32290 3.87309 6.26821 0.502737 0.032612 -0.016059
4.99738 6.40201 6.83481 -0.015121 -0.042687 0.234740
9.21410 9.23031 6.58372 0.125806 -0.280589 0.431531
3.91113 2.58023 7.86007 -0.263793 -0.139565 0.085865
7.86301 7.28901 2.80075 0.089392 -0.248768 0.050469
7.13573 4.44226 2.70843 0.036200 -0.091298 -0.023522
9.35012 4.04769 1.37911 -0.016905 -0.035563 0.106347
9.41600 4.82051 9.10411 -0.002472 -0.024332 -0.001698
8.82677 2.27804 9.62333 0.019228 -0.063968 0.031198
3.63181 3.68721 3.20807 -0.022848 0.059756 0.032290
1.39100 2.58023 2.47755 0.026967 -0.096423 -0.102463
1.51738 0.56454 7.34164 0.009777 0.038119 -0.134946
3.14920 0.99704 3.53118 -0.331798 -0.111216 -0.143368
0.26589 6.72020 0.48911 -0.017336 0.051374 0.104373
7.18840 1.46694 7.75456 -0.057738 -0.042152 0.059908
6.43815 9.23205 8.54658 -0.021042 0.074146 0.007664
9.52400 3.60665 3.90768 -0.122702 -0.085817 -0.110838
9.59735 1.01936 3.03341 0.060066 0.095274 -0.192331
4.89367 5.11567 1.35047 0.017482 -0.006953 0.056828
2.29635 5.58784 1.93610 0.036403 -0.057273 0.116614
0.87740 6.49869 8.14404 0.176771 0.018605 0.082100
2.81031 6.84699 9.94207 -0.048769 0.014558 0.048232
2.54609 2.81332 6.95663 0.086780 0.015179 -0.032148
0.96393 1.96970 5.03544 0.033169 -0.020188 -0.101972
5.04562 0.75232 5.16987 -0.346776 0.012976 0.341405
6.64773 2.81108 5.09054 0.064147 -0.100809 -0.244611
4.20512 6.27813 3.63138 0.149359 0.107615 0.103347
4.46064 8.88544 3.58747 0.061961 -0.150667 -0.091905
7.07915 4.32366 0.06162 -0.086107 0.078617 0.101216
7.10880 6.73714 1.41949 0.056941 -0.083730 -0.020610
2.71830 9.46088 5.42035 0.444957 0.191783 -0.444052
0.46622 8.53469 6.40787 -0.047269 -0.086151 0.114802
7.08627 0.38665 3.74792 0.113435 0.416904 -0.371443
8.64070 8.73629 2.77991 -0.078191 -0.206547 0.034456
2.63942 8.48428 7.91499 0.074330 -0.039284 0.014041
3.53696 6.04401 7.49738 0.131824 0.001249 -0.089996
6.10549 6.71603 8.00450 -0.110774 0.006230 -0.030069
8.52538 7.34881 9.04883 -0.062266 0.018542 0.006393
5.94117 1.10616 10.10703 -0.084391 -0.007716 0.061093
3.76057 1.92463 1.21749 0.086423 -0.084650 -0.056150
9.21560 10.16471 7.96493 -0.033380 0.057118 -0.117197
9.87404 2.41241 7.23959 0.114893 -0.110003 0.009634
7.77206 4.27855 6.87622 -0.203741 0.107442 0.183349
5.57771 5.25353 5.83722 -0.140238 0.184777 -0.207612
3.46706 3.32215 9.24197 -0.000874 -0.058852 -0.026089
4.84966 7.68188 5.83275 0.105690 -0.049781 -0.121473
8.00498 8.14718 6.68476 -0.078880 0.108916 -0.024061
9.04091 10.08079 5.23645 0.048276 0.011408 -0.083386
4.47192 0.99601 8.00096 0.125427 0.081809 -0.103794
5.22215 3.31647 7.29940 -0.151888 -0.078726 0.227550
9.01680 6.16293 3.18453 -0.014946 -0.068794 0.005855
6.67458 7.36105 3.91339 -0.149265 0.189938 0.041515
3.85362 9.56769 0.31916 0.021569 0.005934 0.092898
4.12195 3.37058 9.96157 -0.081496 0.000518 0.081218
8.52768 3.77650 6.52840 0.257016 0.026285 0.070858
3.47300 9.55872 9.63626 -0.108502 -0.037450 -0.199853
1.91087 8.11212 1.81344 -0.008611 0.028338 0.048191
5.38153 0.13216 2.10734 -0.023295 -0.084706 -0.090075
5.65348 2.15382 2.94205 -0.333512 0.129041 -0.001598
-----------------------------------------------------------------------------------
total drift: 0.051462 -0.046683 0.027662
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.4975762572 eV
energy without entropy= -580.5827072610 energy(sigma->0) = -580.52595326
d Force = 0.8500353E-01[ 0.262E-01, 0.144E+00] d Energy = 0.8247660E-01 0.253E-02
d Force =-0.7804921E+01[-0.779E+01,-0.782E+01] d Ewald =-0.7805897E+01 0.976E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082477 1 .order -0.085004 -0.143786 -0.026221
(g-gl).g = 0.252E+00 g.g = 0.256E+00 gl.gl = 0.351E+00
g(Force) = 0.256E+00 g(Stress)= 0.000E+00 ortho =-0.306E-03
gamma = 0.71713
trial = 0.56189
opt step = 0.71167 (harmonic = 0.68721) maximal distance =0.02726246
next E = -580.501023 (d E = -0.08592)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.2942747E-03 (-0.2344911E+00)
number of electron 389.9999773 magnetization
augmentation part 27.8468394 magnetization
free energy = -0.580497284040E+03 energy without entropy= -0.580582425101E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.4299166E-02 (-0.5107494E-02)
number of electron 389.9999773 magnetization
augmentation part 27.8447414 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8003
0.8003
free energy = -0.580501583206E+03 energy without entropy= -0.580586963786E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 3) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) : 0.3984766E-03 (-0.3339951E-03)
number of electron 389.9999773 magnetization
augmentation part 27.8462578 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
0.8862 0.4808
free energy = -0.580501184729E+03 energy without entropy= -0.580586858222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 4) ---------------------------------------
eigenvalue-minimisations : 5032
total energy-change (2. order) : 0.3062026E-03 (-0.1441498E-03)
number of electron 389.9999773 magnetization
augmentation part 27.8452195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
1.9900 0.9628 0.3649
free energy = -0.580500878527E+03 energy without entropy= -0.580586599140E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1399579E-03 (-0.6399673E-04)
number of electron 389.9999773 magnetization
augmentation part 27.8458379 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.0890 0.9213 0.9213 0.3659
free energy = -0.580500738569E+03 energy without entropy= -0.580586771679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.6716778E-05 (-0.1933355E-04)
number of electron 389.9999773 magnetization
augmentation part 27.8455833 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0351
2.1622 1.0443 1.0443 0.3669 0.5581
free energy = -0.580500745286E+03 energy without entropy= -0.580586873058E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 18( 7) ---------------------------------------
eigenvalue-minimisations : 2952
total energy-change (2. order) : 0.6532195E-05 (-0.2401909E-05)
number of electron 389.9999773 magnetization
augmentation part 27.8455833 magnetization
free energy = -0.580500738754E+03 energy without entropy= -0.580586984121E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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E-fermi : 0.2091 XC(G=0): -8.4217 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
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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 486.74247 486.74247 486.74247
Ewald -3279.67546 -3655.89666 -4956.79690 -137.96564 -664.34343 -673.01144
Hartree 4107.92004 4076.65238 3181.32773 -74.36592 -677.19098 -423.18997
E(xc) -1812.52437 -1813.03652 -1812.97088 -0.15096 -0.09662 -0.04003
Local -6509.57704 -6144.00009 -3943.38976 204.24101 1362.46681 1091.55198
n-local -416.08775 -428.83943 -444.71425 -2.14580 9.89186 -6.47653
augment 209.87537 213.21581 214.39219 0.81548 -2.40528 0.38358
Kinetic 7189.19601 7248.06029 7272.93862 13.55835 -41.62697 11.59471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.1307226 -17.1017491 -2.4707809 3.9865101 -13.3046136 0.8123043
in kB -36.3280251 -25.7461320 -3.7196810 6.0015625 -20.0296669 1.2228979
external PRESSURE = -21.9312794 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
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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0.455E+02 0.376E+01 0.473E+02 -.489E+02 -.411E+01 -.551E+02 0.335E+01 0.300E+00 0.763E+01 0.109E-02 0.106E-02 0.169E-03
0.108E+02 -.339E+02 -.202E+02 -.105E+02 0.368E+02 0.220E+02 -.266E+00 -.291E+01 -.176E+01 0.159E-02 0.149E-02 0.140E-02
-.181E+02 0.154E+02 0.289E+01 0.197E+02 -.167E+02 -.195E+00 -.162E+01 0.123E+01 -.279E+01 -.540E-03 0.426E-03 0.145E-02
-.511E+01 -.828E+01 0.298E+02 0.393E+01 0.988E+01 -.328E+02 0.857E+00 -.145E+01 0.299E+01 -.112E-02 -.166E-02 0.159E-02
-----------------------------------------------------------------------------------------------
-.163E+02 -.333E+01 0.175E+02 -.608E-12 -.487E-12 0.632E-12 0.164E+02 0.330E+01 -.175E+02 -.178E-01 -.156E-01 -.320E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78575 4.57110 2.82829 -0.028865 -0.061069 -0.049912
8.65151 3.82805 10.12476 0.007109 0.059834 -0.010511
2.99062 2.30041 2.60184 -0.148720 0.328009 -0.114287
3.85053 10.10864 4.46797 -0.534344 -0.209844 0.059868
1.80782 6.87110 1.03897 0.029973 0.027648 -0.169848
6.00614 0.61262 8.54707 0.188136 -0.046213 -0.105698
0.25314 2.27998 3.59795 0.002956 0.072801 0.367669
3.75008 5.17622 2.54562 0.056377 -0.009870 -0.093358
9.84524 6.37948 9.22278 0.051781 0.022612 -0.091093
1.16533 1.99422 6.64221 -0.142437 0.006232 -0.021818
6.08476 1.58128 4.20290 0.396540 0.081554 0.143534
5.08518 7.51705 4.21879 -0.002883 -0.231807 -0.144483
6.51499 5.17493 1.35022 0.101724 -0.025766 -0.026221
1.85711 9.30305 6.75075 -0.177693 -0.014035 0.620980
8.61090 -0.10177 3.67522 0.002873 0.199978 -0.046783
2.45630 6.91081 8.36361 -0.177704 0.053733 0.054184
7.25841 7.86145 8.12325 0.155240 0.165258 -0.030716
4.72172 0.60119 0.89502 0.045068 0.041212 0.018556
8.79136 1.53633 8.16038 0.125335 0.043355 -0.152331
6.31888 3.87046 6.26751 0.714882 0.070130 0.018158
4.99810 6.40138 6.83450 -0.016767 -0.036458 0.284297
9.21607 9.23027 6.58303 0.083231 -0.324537 0.501645
3.91236 2.58170 7.85985 -0.332178 -0.186918 0.082380
7.86405 7.28930 2.80147 0.142111 -0.281075 0.021065
7.13559 4.44036 2.70828 0.032183 -0.079779 -0.025871
9.35035 4.04650 1.37902 -0.030094 -0.028244 0.108134
9.41694 4.82075 9.10420 -0.018894 -0.040311 0.009012
8.82697 2.27791 9.62336 0.018359 -0.077190 0.027194
3.63175 3.68670 3.20812 -0.033749 0.051372 0.038146
1.39019 2.57949 2.47909 0.082534 -0.080689 -0.167268
1.51795 0.56394 7.34017 0.008680 0.020234 -0.125449
3.14671 0.99823 3.52886 -0.316886 -0.222010 -0.071833
0.26543 6.72048 0.48947 -0.002591 0.059362 0.126102
7.18864 1.46752 7.75486 -0.062440 -0.047204 0.057198
6.43816 9.23223 8.54657 -0.032332 0.107330 0.005635
9.52388 3.60309 3.90657 -0.138974 -0.051489 -0.100472
9.59624 1.01917 3.03330 0.061173 0.065421 -0.194040
4.89350 5.11493 1.35030 0.009332 0.000790 0.077554
2.29586 5.58795 1.93636 0.058130 -0.066354 0.134097
0.87774 6.49846 8.14457 0.196001 0.024915 0.088469
2.81019 6.84699 9.94197 -0.056123 0.016278 0.079423
2.54672 2.81324 6.95667 0.106020 0.018710 -0.037260
0.96498 1.97041 5.03488 0.037902 -0.032097 -0.087172
5.04209 0.75750 5.16351 -0.330487 -0.018919 0.435612
6.65221 2.80977 5.09142 0.020568 -0.125748 -0.267363
4.20603 6.27781 3.63187 0.161812 0.118462 0.113984
4.45998 8.88439 3.58703 0.052228 -0.112162 -0.067297
7.07879 4.32301 0.06139 -0.089978 0.095463 0.115769
7.11078 6.73746 1.42113 0.031376 -0.112013 -0.054071
2.71683 9.46072 5.42261 0.622766 0.256375 -0.662204
0.46635 8.53270 6.41320 -0.038056 -0.107537 0.081720
7.08755 0.39210 3.74188 0.051172 0.438109 -0.320015
8.64181 8.73546 2.78411 -0.069729 -0.194590 0.016972
2.63989 8.48488 7.91567 0.074428 -0.021850 -0.003971
3.53750 6.04529 7.49712 0.145522 -0.020180 -0.101882
6.10456 6.71807 8.00541 -0.132193 -0.029119 -0.051555
8.52481 7.34927 9.04918 -0.050900 0.007006 0.002853
5.94209 1.10619 10.10675 -0.127226 -0.010460 0.101897
3.76105 1.92438 1.21999 0.113060 -0.098028 -0.134815
9.21552 10.16381 7.96405 -0.033132 0.082633 -0.101239
9.87426 2.41261 7.23951 0.127686 -0.136381 0.014332
7.77118 4.27801 6.87710 -0.343165 0.135078 0.189751
5.58018 5.25340 5.83762 -0.164886 0.191313 -0.227956
3.46656 3.32061 9.24054 0.014987 -0.035252 0.052194
4.85044 7.68001 5.83278 0.110381 -0.010989 -0.149110
8.00485 8.14910 6.68487 -0.077461 0.103902 -0.042367
9.04664 10.07809 5.23564 0.006274 0.052537 -0.133139
4.47323 0.99785 7.99960 0.114905 0.065403 -0.106511
5.22311 3.31696 7.30182 -0.154051 -0.064005 0.215590
9.01674 6.16151 3.18474 -0.015305 -0.069983 0.014506
6.67577 7.36324 3.91061 -0.222743 0.190355 0.115081
3.85298 9.56693 0.31895 0.008543 0.014083 0.061861
4.11982 3.37017 9.96255 -0.105933 -0.000731 0.051416
8.52889 3.78030 6.53159 0.300623 -0.019775 0.037797
3.47248 9.55888 9.63531 -0.101754 -0.042416 -0.177029
1.91079 8.11258 1.81407 -0.008683 0.028477 0.048902
5.38148 0.12993 2.10611 -0.025512 -0.078645 -0.092217
5.64279 2.15564 2.94497 -0.325115 0.145783 -0.034370
-----------------------------------------------------------------------------------
total drift: 0.046367 -0.044796 0.022344
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.5007387535 eV
energy without entropy= -580.5869841206 energy(sigma->0) = -580.52948721
d Force = 0.3214689E-02[-0.560E-03, 0.699E-02] d Energy = 0.3162496E-02 0.522E-04
d Force =-0.2074846E+01[-0.207E+01,-0.208E+01] d Ewald =-0.2074861E+01 0.152E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3415569E-01 (-0.2159588E+01)
number of electron 389.9999843 magnetization
augmentation part 27.8519822 magnetization
free energy = -0.580534900973E+03 energy without entropy= -0.580619732177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.3988669E-01 (-0.4730140E-01)
number of electron 389.9999843 magnetization
augmentation part 27.8521466 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8266
0.8266
free energy = -0.580574787660E+03 energy without entropy= -0.580658777464E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 3) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3746136E-02 (-0.2349679E-02)
number of electron 389.9999842 magnetization
augmentation part 27.8539631 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7678
0.7678 0.7678
free energy = -0.580571041524E+03 energy without entropy= -0.580655900734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 4) ---------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) : 0.1751539E-02 (-0.1268747E-02)
number of electron 389.9999843 magnetization
augmentation part 27.8496027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0932
1.9187 0.9642 0.3968
free energy = -0.580569289985E+03 energy without entropy= -0.580652380305E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.1238865E-02 (-0.6446236E-03)
number of electron 389.9999843 magnetization
augmentation part 27.8512269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0622
2.0551 0.8996 0.8996 0.3942
free energy = -0.580568051120E+03 energy without entropy= -0.580650960494E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.4405900E-04 (-0.1406009E-03)
number of electron 389.9999843 magnetization
augmentation part 27.8508828 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.1468 1.0656 1.0656 0.3956 0.6305
free energy = -0.580568095179E+03 energy without entropy= -0.580650398184E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 7) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.4908134E-04 (-0.3238755E-04)
number of electron 389.9999843 magnetization
augmentation part 27.8506983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0708
2.2645 1.1270 1.1270 0.3957 0.7552 0.7552
free energy = -0.580568046098E+03 energy without entropy= -0.580650019845E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 8) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) : 0.3016985E-04 (-0.3229984E-05)
number of electron 389.9999843 magnetization
augmentation part 27.8508119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
2.3903 1.8823 0.9912 0.9912 1.0431 0.3960 0.6607
free energy = -0.580568015928E+03 energy without entropy= -0.580649688679E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 9) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.4009363E-04 (-0.3069738E-05)
number of electron 389.9999843 magnetization
augmentation part 27.8509003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2158
2.7818 1.9918 0.3960 0.9671 0.9671 1.0621 0.8771 0.6839
free energy = -0.580567975834E+03 energy without entropy= -0.580649041930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 10) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.1298986E-04 (-0.5487952E-05)
number of electron 389.9999843 magnetization
augmentation part 27.8507698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2137
2.9628 1.9746 1.1511 1.1511 0.9643 0.9643 0.3960 0.7358 0.6232
free energy = -0.580567962844E+03 energy without entropy= -0.580648437120E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 19( 11) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.3213856E-05 (-0.2827965E-05)
number of electron 389.9999843 magnetization
augmentation part 27.8507698 magnetization
free energy = -0.580567959630E+03 energy without entropy= -0.580648191453E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8562 2 -87.8154 3 -87.7684 4 -87.7527 5 -87.2150
6 -87.9985 7 -87.9173 8 -87.8941 9 -87.8305 10 -88.1165
11 -87.2592 12 -87.7842 13 -87.9664 14 -87.7335 15 -87.8604
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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 486.74247 486.74247 486.74247
Ewald -3263.19497 -3663.58196 -4962.31231 -134.64148 -673.46854 -671.98754
Hartree 4113.30805 4072.53890 3183.20824 -73.12557 -684.91861 -423.92896
E(xc) -1812.64467 -1813.13693 -1813.05468 -0.15461 -0.10736 -0.05692
Local -6530.33550 -6132.86339 -3940.51203 200.16296 1379.34741 1091.33318
n-local -415.19018 -428.99868 -445.11632 -2.11341 10.05337 -6.14917
augment 209.81495 213.29953 214.47793 0.80269 -2.41414 0.37396
Kinetic 7188.36567 7249.20029 7273.78822 13.50736 -41.71252 11.61131
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1341823 -16.7997672 -2.7784778 4.4379457 -13.2203797 1.1958651
in kB -34.8277659 -25.2915080 -4.1829088 6.6811842 -19.9028555 1.8003364
external PRESSURE = -21.4340609 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
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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0.101E+03 0.661E+02 0.797E+02 -.114E+03 -.706E+02 -.798E+02 0.121E+02 0.426E+01 0.154E-01 -.516E-02 -.423E-02 0.253E-02
-.375E-01 -.122E+03 -.132E+03 -.172E+02 0.126E+03 0.150E+03 0.172E+02 -.428E+01 -.184E+02 -.249E-02 0.131E-02 -.521E-02
-.683E+01 -.194E+02 0.231E+02 -.147E+01 0.335E+02 -.438E+02 0.837E+01 -.141E+02 0.207E+02 0.100E-01 -.672E-02 0.139E-02
0.335E+02 0.483E+02 -.127E+03 -.415E+02 -.533E+02 0.136E+03 0.800E+01 0.512E+01 -.864E+01 0.736E-02 -.871E-02 -.142E-02
-.495E+02 -.961E+02 -.117E+03 0.475E+02 0.101E+03 0.145E+03 0.186E+01 -.519E+01 -.277E+02 0.309E-02 0.427E-02 -.141E-02
-.471E+02 0.818E+02 0.223E+03 0.502E+02 -.841E+02 -.248E+03 -.300E+01 0.233E+01 0.251E+02 0.185E-02 -.468E-02 0.647E-03
0.719E+02 -.256E+02 0.119E+03 -.839E+02 0.234E+02 -.141E+03 0.120E+02 0.219E+01 0.225E+02 0.189E-02 0.727E-02 -.153E-02
0.129E+03 -.175E+02 -.582E+02 -.149E+03 0.147E+01 0.631E+02 0.199E+02 0.160E+02 -.478E+01 -.577E-02 0.635E-02 -.315E-02
0.172E+02 0.855E+02 0.139E+03 -.242E+02 -.923E+02 -.163E+03 0.712E+01 0.678E+01 0.249E+02 -.591E-02 0.315E-02 -.566E-05
-.817E+02 -.273E+02 -.864E+02 0.108E+03 0.253E+02 0.946E+02 -.267E+02 0.201E+01 -.812E+01 -.675E-02 0.908E-03 -.283E-02
0.607E+02 -.169E+03 0.312E+02 -.588E+02 0.190E+03 -.424E+02 -.199E+01 -.213E+02 0.111E+02 -.101E-01 0.143E-02 -.653E-03
-.363E+02 -.560E+02 0.315E+02 0.469E+02 0.497E+02 -.358E+02 -.105E+02 0.619E+01 0.446E+01 -.458E-02 -.296E-02 0.270E-02
-.454E+01 -.125E+01 -.713E+02 0.888E+01 0.333E+01 0.102E+03 -.448E+01 -.210E+01 -.302E+02 0.127E-02 -.848E-02 0.189E-02
-.650E+02 -.231E+02 0.806E+02 0.839E+02 0.270E+02 -.862E+02 -.189E+02 -.387E+01 0.550E+01 0.397E-02 -.670E-03 -.980E-03
0.160E+03 -.813E+01 -.136E+02 -.169E+03 0.620E+01 0.247E+02 0.909E+01 0.181E+01 -.112E+02 -.402E-02 0.275E-02 -.234E-02
0.747E+02 0.270E+02 0.202E+03 -.756E+02 -.248E+02 -.231E+03 0.835E+00 -.218E+01 0.294E+02 -.205E-02 -.447E-02 0.222E-02
0.982E+02 0.403E+02 0.856E+02 -.117E+03 -.477E+02 -.108E+03 0.185E+02 0.741E+01 0.224E+02 0.823E-02 0.709E-02 0.494E-03
0.298E+02 -.178E+03 0.130E+03 -.332E+02 0.195E+03 -.154E+03 0.346E+01 -.177E+02 0.235E+02 0.558E-02 0.484E-03 -.392E-02
0.851E+02 0.106E+03 0.981E+02 -.907E+02 -.117E+03 -.107E+03 0.563E+01 0.108E+02 0.888E+01 -.982E-02 -.775E-02 0.528E-02
-.199E+02 0.209E+03 0.120E+03 0.212E+02 -.239E+03 -.130E+03 -.112E+01 0.292E+02 0.102E+02 -.265E-02 -.291E-02 -.202E-03
0.987E+01 0.263E+02 0.137E+03 -.229E+02 -.392E+02 -.146E+03 0.130E+02 0.133E+02 0.838E+01 0.741E-02 -.830E-02 0.367E-02
-.157E+03 -.226E+02 0.155E+03 0.173E+03 0.241E+02 -.173E+03 -.168E+02 -.149E+01 0.178E+02 0.502E-02 -.344E-02 -.106E-02
-.310E+02 -.391E+02 -.105E+03 0.499E+02 0.518E+02 0.119E+03 -.187E+02 -.127E+02 -.145E+02 -.767E-02 -.607E-02 -.124E-02
0.113E+03 0.111E+03 0.217E+02 -.120E+03 -.135E+03 -.258E+02 0.712E+01 0.242E+02 0.416E+01 -.900E-02 0.712E-02 0.279E-02
0.143E+02 0.481E+02 -.140E+03 -.158E+02 -.647E+02 0.160E+03 0.157E+01 0.166E+02 -.205E+02 0.590E-02 0.541E-02 0.341E-02
-.261E+02 -.730E+02 -.108E+03 0.251E+02 0.812E+02 0.123E+03 0.101E+01 -.825E+01 -.155E+02 0.651E-02 -.908E-03 -.714E-03
-.109E+03 -.894E+01 -.156E+03 0.130E+03 0.269E+02 0.169E+03 -.213E+02 -.180E+02 -.124E+02 0.576E-02 -.367E-02 -.109E-02
0.716E+02 0.148E+01 0.862E+02 -.730E+02 0.127E+02 -.107E+03 0.147E+01 -.142E+02 0.206E+02 -.406E-02 -.100E-03 -.254E-03
-.774E+02 0.533E+02 -.219E+03 0.855E+02 -.663E+02 0.240E+03 -.803E+01 0.132E+02 -.207E+02 0.302E-02 -.729E-02 0.278E-03
-.519E+02 -.152E+03 -.161E+02 0.452E+02 0.174E+03 0.112E+02 0.683E+01 -.226E+02 0.489E+01 0.201E-02 -.165E-02 0.267E-02
-.139E+03 -.122E+03 -.137E+02 0.140E+03 0.150E+03 0.393E+02 -.791E+00 -.288E+02 -.255E+02 0.117E-01 0.648E-02 0.470E-02
0.283E+02 0.741E+01 0.996E+02 -.307E+02 -.274E+01 -.127E+03 0.230E+01 -.471E+01 0.270E+02 -.124E-02 0.880E-02 0.830E-03
0.158E+03 -.773E+02 -.924E+02 -.193E+03 0.914E+02 0.929E+02 0.354E+02 -.141E+02 -.187E+00 -.708E-02 0.707E-02 0.140E-02
0.606E+02 -.708E+02 -.357E+02 -.680E+02 0.980E+02 0.466E+02 0.752E+01 -.272E+02 -.111E+02 -.114E-02 0.176E-02 0.362E-02
-.184E+02 0.114E+03 0.116E+03 0.810E+01 -.130E+03 -.141E+03 0.102E+02 0.158E+02 0.253E+02 0.718E-02 -.154E-02 0.219E-02
-.427E+02 0.129E+02 0.598E+02 0.485E+02 0.396E+01 -.571E+02 -.584E+01 -.169E+02 -.251E+01 0.299E-02 -.739E-02 0.461E-02
0.106E+03 0.963E+02 -.189E+02 -.123E+03 -.116E+03 0.112E+02 0.171E+02 0.193E+02 0.764E+01 -.312E-02 -.810E-02 -.840E-03
0.374E+02 -.594E+02 -.483E+02 -.322E+02 0.639E+02 0.590E+02 -.514E+01 -.440E+01 -.108E+02 -.149E-05 0.279E-02 -.125E-03
-.232E+03 -.836E+02 -.130E+03 0.258E+03 0.933E+02 0.144E+03 -.260E+02 -.986E+01 -.140E+02 0.320E-02 0.477E-02 -.246E-02
-.667E+02 -.170E+02 -.268E+02 0.751E+02 0.158E+02 0.434E+02 -.856E+01 0.139E+01 -.166E+02 0.586E-02 0.102E-03 0.267E-03
0.103E+03 0.110E+03 -.791E+02 -.106E+03 -.137E+03 0.103E+03 0.265E+01 0.267E+02 -.244E+02 -.436E-02 -.818E-02 -.281E-02
-.372E+02 -.160E+02 -.551E+02 0.424E+02 0.166E+02 0.614E+02 -.528E+01 -.563E+00 -.632E+01 -.130E-03 0.119E-02 0.412E-03
-.766E+02 0.120E+02 0.345E+02 0.832E+02 -.157E+02 -.371E+02 -.663E+01 0.390E+01 0.274E+01 0.183E-02 0.533E-03 0.520E-03
0.450E+02 0.345E+01 0.466E+02 -.482E+02 -.377E+01 -.540E+02 0.327E+01 0.284E+00 0.747E+01 -.917E-03 -.148E-02 -.332E-03
0.108E+02 -.337E+02 -.202E+02 -.105E+02 0.366E+02 0.220E+02 -.267E+00 -.290E+01 -.177E+01 -.104E-02 -.714E-03 -.349E-03
-.181E+02 0.157E+02 0.273E+01 0.197E+02 -.170E+02 -.133E-01 -.163E+01 0.124E+01 -.278E+01 0.445E-03 -.112E-02 0.607E-04
-.496E+01 -.831E+01 0.292E+02 0.377E+01 0.989E+01 -.322E+02 0.942E+00 -.144E+01 0.296E+01 0.285E-03 0.206E-03 -.312E-03
-----------------------------------------------------------------------------------------------
-.163E+02 -.239E+01 0.206E+02 0.143E-12 0.279E-12 0.213E-13 0.163E+02 0.235E+01 -.206E+02 0.139E-01 -.125E-01 -.221E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78531 4.56570 2.82949 -0.045826 -0.056650 -0.090514
8.65096 3.82833 10.12331 -0.013491 0.017519 0.099004
2.98657 2.30456 2.59820 -0.056061 0.160613 -0.016065
3.84195 10.10967 4.46192 -0.234001 -0.143533 -0.197179
1.80722 6.87246 1.03856 0.078237 -0.009260 -0.022073
6.00771 0.61495 8.54519 0.118487 -0.059230 0.003941
0.25456 2.27548 3.60115 -0.052219 0.028061 0.161628
3.75030 5.17472 2.54746 0.105302 0.126019 -0.041123
9.84659 6.38072 9.22324 0.002723 0.013289 -0.031409
1.16672 1.99182 6.64118 -0.059093 0.154093 -0.111875
6.08383 1.58973 4.19998 0.152673 -0.086881 0.025904
5.08932 7.51397 4.21730 -0.096370 -0.059873 -0.058460
6.51675 5.17563 1.35070 0.029560 -0.049383 0.031756
1.85473 9.29973 6.75647 0.198713 0.077541 0.126178
8.60838 -0.09815 3.67844 0.108502 0.098350 -0.206706
2.45596 6.91410 8.36421 0.036424 -0.104156 0.054761
7.26073 7.86409 8.12134 -0.083229 0.139044 0.036655
4.71956 0.60020 0.89394 0.121834 0.037290 0.027364
8.79369 1.53410 8.15961 0.021729 0.141021 -0.107883
6.32024 3.86488 6.26601 0.462940 0.169248 0.079160
4.99968 6.39918 6.83832 0.043283 0.023878 0.037975
9.22243 9.22491 6.58941 -0.128624 -0.115099 0.159856
3.91013 2.58240 7.86062 -0.220942 -0.224311 0.049890
7.86901 7.28547 2.80365 0.070558 -0.188002 0.060932
7.13575 4.43419 2.70746 0.012646 -0.039183 -0.030564
9.35044 4.04300 1.38053 -0.051935 -0.016611 -0.007150
9.41904 4.82071 9.10458 -0.013870 0.011295 -0.010006
8.82775 2.27632 9.62389 0.024961 -0.066111 -0.021721
3.63104 3.68622 3.20887 -0.048766 0.074005 0.049932
1.38944 2.57628 2.48030 -0.022243 -0.002758 -0.215770
1.51954 0.56273 7.33440 -0.016081 -0.001975 -0.043547
3.13524 0.99768 3.52178 -0.301697 -0.267744 -0.069253
0.26422 6.72215 0.49245 -0.041744 0.048013 0.049124
7.18823 1.46822 7.75654 0.086070 -0.016728 0.011909
6.43764 9.23444 8.54666 0.010157 0.062289 -0.013271
9.52131 3.59317 3.90211 -0.158394 0.042543 -0.006378
9.59438 1.01976 3.02987 0.100071 0.039616 -0.154396
4.89321 5.11306 1.35111 0.058874 0.022683 0.085204
2.29556 5.58716 1.93917 0.039383 0.005624 0.080635
0.88178 6.49826 8.14734 0.083839 0.011722 0.072694
2.80897 6.84725 9.94301 -0.038305 0.022622 0.030994
2.55002 2.81332 6.95619 -0.082668 -0.033824 -0.115879
0.96827 1.97169 5.03203 0.085337 -0.063555 0.123563
5.02772 0.77041 5.15436 -0.148966 -0.024438 0.407017
6.66398 2.80436 5.08935 0.027319 0.061376 -0.091221
4.21097 6.27892 3.63498 0.031704 -0.123520 -0.058220
4.45916 8.87988 3.58482 0.011132 0.028463 -0.006559
7.07640 4.32290 0.06269 0.004120 0.071136 0.049249
7.11635 6.73644 1.42446 -0.006015 -0.162516 -0.120832
2.72319 9.46446 5.41762 0.058997 0.032017 -0.032831
0.46607 8.52586 6.42815 0.097325 -0.191657 0.032100
7.09164 0.41312 3.72127 0.015468 0.370151 -0.212332
8.64351 8.73017 2.79509 -0.041408 -0.057353 0.020121
2.64228 8.48606 7.91735 0.089284 0.006576 0.019104
3.54123 6.04824 7.49480 -0.097191 0.005997 0.048378
6.10005 6.72280 8.00689 0.042662 0.034733 0.035529
8.52253 7.35056 9.05011 0.063738 -0.041796 -0.003266
5.94237 1.10610 10.10770 -0.160238 -0.030278 0.051043
3.76411 1.92217 1.22419 0.083004 -0.025052 -0.223567
9.21479 10.16285 7.96016 0.009425 0.113200 0.011007
9.87690 2.41090 7.23954 0.117835 -0.140797 0.014110
7.76337 4.27882 6.88241 0.068473 -0.023829 0.113470
5.58381 5.25618 5.83496 -0.108987 -0.037028 -0.156297
3.46553 3.31610 9.23774 -0.034260 0.034195 0.234492
4.85422 7.67507 5.83042 0.107927 0.013175 -0.083830
8.00326 8.15569 6.68449 -0.069835 0.031694 -0.074198
9.06139 10.07205 5.23140 -0.032137 -0.037248 0.105652
4.47843 1.00361 7.99439 0.079038 -0.052151 -0.076452
5.22308 3.31717 7.31150 0.064211 0.087501 -0.030590
9.01633 6.15675 3.18553 0.041350 -0.142066 0.057118
6.67520 7.37191 3.90539 -0.092986 0.124999 0.120337
3.85150 9.56521 0.31943 -0.128045 0.002735 -0.221982
4.11264 3.36911 9.96591 -0.127057 -0.014625 0.005302
8.53685 3.78966 6.54035 0.014342 0.138211 0.151041
3.46951 9.55861 9.63004 0.015715 -0.038554 0.080709
1.91042 8.11420 1.81646 -0.010300 0.001614 0.026279
5.38093 0.12298 2.10147 -0.020016 -0.073489 -0.063817
5.61024 2.16265 2.95185 -0.252373 0.137114 -0.013900
-----------------------------------------------------------------------------------
total drift: 0.046670 -0.044295 0.037090
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.5679596305 eV
energy without entropy= -580.6481914535 energy(sigma->0) = -580.59470357
d Force = 0.6680104E-01[ 0.357E-01, 0.979E-01] d Energy = 0.6722088E-01-0.420E-03
d Force =-0.3279685E+01[-0.328E+01,-0.328E+01] d Ewald =-0.3279844E+01 0.159E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.067221 1 .order -0.066801 -0.097923 -0.035679
(g-gl).g = 0.291E+00 g.g = 0.295E+00 gl.gl = 0.256E+00
g(Force) = 0.295E+00 g(Stress)= 0.000E+00 ortho =-0.374E-02
gamma = 1.13700
trial = 0.33632
opt step = 0.51779 (harmonic = 0.52910) maximal distance =0.03236025
next E = -580.577652 (d E = -0.07691)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.8339263E-03 (-0.6289814E+00)
number of electron 389.9999869 magnetization
augmentation part 27.8538950 magnetization
free energy = -0.580568796771E+03 energy without entropy= -0.580647325094E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1132488E-01 (-0.1372044E-01)
number of electron 389.9999869 magnetization
augmentation part 27.8525878 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8294
0.8294
free energy = -0.580580121653E+03 energy without entropy= -0.580656611216E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 3) ---------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.1190446E-02 (-0.6561094E-03)
number of electron 389.9999868 magnetization
augmentation part 27.8543948 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8151
0.8151 0.8151
free energy = -0.580578931207E+03 energy without entropy= -0.580655450415E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 4) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.5494508E-03 (-0.4014071E-03)
number of electron 389.9999869 magnetization
augmentation part 27.8520062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
1.8906 0.9682 0.4225
free energy = -0.580578381756E+03 energy without entropy= -0.580652848159E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.4782734E-03 (-0.1736935E-03)
number of electron 389.9999868 magnetization
augmentation part 27.8530695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.0560 0.9042 0.9042 0.4210
free energy = -0.580577903483E+03 energy without entropy= -0.580651123995E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.3654049E-04 (-0.5652746E-04)
number of electron 389.9999868 magnetization
augmentation part 27.8528995 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0577
2.1282 1.0745 1.0745 0.4224 0.5888
free energy = -0.580577866942E+03 energy without entropy= -0.580650001841E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 7) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.7233828E-04 (-0.1245226E-04)
number of electron 389.9999868 magnetization
augmentation part 27.8526256 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1050
2.3093 1.2143 1.2143 0.4233 0.7344 0.7344
free energy = -0.580577794604E+03 energy without entropy= -0.580648925435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 8) ---------------------------------------
eigenvalue-minimisations : 4064
total energy-change (2. order) : 0.6217880E-04 (-0.4407477E-05)
number of electron 389.9999868 magnetization
augmentation part 27.8526779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2799
2.7848 2.0544 1.0358 1.0358 0.9693 0.4238 0.6555
free energy = -0.580577732425E+03 energy without entropy= -0.580647802583E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 9) ---------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.9036844E-04 (-0.9871320E-05)
number of electron 389.9999868 magnetization
augmentation part 27.8525247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3866
3.8105 2.1891 1.0774 1.0774 0.4238 0.9278 0.9278 0.6587
free energy = -0.580577642057E+03 energy without entropy= -0.580645567695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 10) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) : 0.2168830E-04 (-0.2468450E-04)
number of electron 389.9999868 magnetization
augmentation part 27.8525380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4472
4.7761 2.2214 1.1505 1.1505 1.0415 1.0415 0.4237 0.6540 0.5660
free energy = -0.580577620369E+03 energy without entropy= -0.580643910185E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 11) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.6055707E-05 (-0.1098656E-04)
number of electron 389.9999868 magnetization
augmentation part 27.8525601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
4.8899 2.2541 1.2667 1.2667 0.9613 0.9613 0.6895 0.4234 0.4777 0.3639
free energy = -0.580577626424E+03 energy without entropy= -0.580643602800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 20( 12) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.1714987E-05 (-0.2928574E-06)
number of electron 389.9999868 magnetization
augmentation part 27.8525601 magnetization
free energy = -0.580577624709E+03 energy without entropy= -0.580643550969E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8577 2 -87.8380 3 -87.7371 4 -87.7053 5 -87.2336
6 -87.9695 7 -87.9037 8 -87.8901 9 -87.8858 10 -88.1354
11 -87.2284 12 -87.7389 13 -87.9738 14 -87.7916 15 -87.8690
16 -87.8198 17 -88.0635 18 -86.9225 19 -88.3249 20 -87.4022
21 -87.7089 22 -87.8743 23 -87.6295 24 -88.0583 25 -73.5456
26 -73.5703 27 -73.4726 28 -73.8934 29 -73.7211 30 -73.5597
31 -73.7851 32 -73.6763 33 -73.5524 34 -73.7300 35 -73.6830
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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 486.74247 486.74247 486.74247
Ewald -3254.30224 -3667.79451 -4965.21975 -132.81968 -678.42721 -671.33693
Hartree 4115.70915 4070.38274 3184.62145 -72.67726 -688.97636 -424.30295
E(xc) -1812.70598 -1813.18617 -1813.09820 -0.15519 -0.11394 -0.06525
Local -6540.78392 -6126.98891 -3939.52018 198.16415 1388.44988 1091.10541
n-local -414.62647 -429.05020 -445.25111 -2.12733 10.14986 -5.97436
augment 209.75022 213.34903 214.50826 0.80634 -2.42677 0.36770
Kinetic 7187.68104 7249.99130 7274.34355 13.56278 -41.83398 11.58993
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.5357345 -16.5542587 -2.8735030 4.7538039 -13.1785204 1.3835363
in kB -33.9268219 -24.9219030 -4.3259661 7.1566985 -19.8398378 2.0828693
external PRESSURE = -21.0582303 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
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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0.297E+02 -.178E+03 0.130E+03 -.332E+02 0.195E+03 -.154E+03 0.347E+01 -.178E+02 0.234E+02 0.104E-02 0.297E-02 -.110E-02
0.861E+02 0.107E+03 0.959E+02 -.920E+02 -.118E+03 -.104E+03 0.557E+01 0.107E+02 0.857E+01 -.778E-02 -.788E-02 0.199E-02
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0.102E+02 0.267E+02 0.137E+03 -.231E+02 -.393E+02 -.147E+03 0.130E+02 0.129E+02 0.908E+01 0.505E-02 -.111E-01 0.137E-02
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0.114E+03 0.111E+03 0.214E+02 -.121E+03 -.135E+03 -.255E+02 0.716E+01 0.242E+02 0.420E+01 -.534E-02 0.715E-02 0.329E-02
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0.364E+02 -.604E+02 -.477E+02 -.309E+02 0.651E+02 0.586E+02 -.526E+01 -.452E+01 -.110E+02 0.243E-02 0.261E-02 -.298E-02
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0.103E+03 0.110E+03 -.785E+02 -.106E+03 -.137E+03 0.102E+03 0.260E+01 0.267E+02 -.244E+02 -.279E-02 -.477E-02 0.319E-03
-.369E+02 -.162E+02 -.553E+02 0.420E+02 0.168E+02 0.616E+02 -.524E+01 -.577E+00 -.633E+01 -.154E-04 0.434E-03 0.124E-02
-.767E+02 0.112E+02 0.342E+02 0.831E+02 -.148E+02 -.366E+02 -.657E+01 0.379E+01 0.267E+01 0.155E-03 0.949E-03 0.186E-03
0.447E+02 0.329E+01 0.463E+02 -.479E+02 -.359E+01 -.535E+02 0.323E+01 0.276E+00 0.739E+01 0.433E-03 -.105E-02 0.225E-02
0.108E+02 -.336E+02 -.201E+02 -.105E+02 0.364E+02 0.219E+02 -.268E+00 -.289E+01 -.177E+01 -.365E-03 -.154E-04 -.297E-03
-.182E+02 0.158E+02 0.262E+01 0.197E+02 -.171E+02 0.866E-01 -.163E+01 0.125E+01 -.278E+01 -.247E-04 -.114E-02 -.559E-03
-.489E+01 -.832E+01 0.289E+02 0.370E+01 0.988E+01 -.319E+02 0.990E+00 -.144E+01 0.294E+01 0.218E-03 0.573E-04 -.680E-03
-----------------------------------------------------------------------------------------------
-.161E+02 -.165E+01 0.225E+02 -.131E-12 -.314E-12 0.284E-13 0.162E+02 0.162E+01 -.224E+02 -.335E-02 -.108E-01 -.348E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78508 4.56278 2.83013 -0.062814 -0.066830 -0.105637
8.65066 3.82849 10.12253 -0.032315 -0.026013 0.161216
2.98439 2.30680 2.59624 0.023626 0.060563 0.020090
3.83731 10.11023 4.45866 -0.060129 -0.103514 -0.352034
1.80690 6.87319 1.03834 0.116208 -0.034976 0.066826
6.00856 0.61621 8.54417 0.042733 -0.028264 0.076357
0.25532 2.27305 3.60287 -0.068590 0.019669 0.045329
3.75042 5.17392 2.54845 0.137675 0.189486 0.001469
9.84732 6.38139 9.22348 -0.024716 -0.001470 0.012127
1.16747 1.99053 6.64063 -0.000094 0.243747 -0.153788
6.08333 1.59429 4.19841 -0.012376 -0.131023 -0.046125
5.09156 7.51231 4.21650 -0.172171 0.052696 -0.010940
6.51770 5.17600 1.35096 -0.021683 -0.075953 0.069509
1.85345 9.29794 6.75956 0.443647 0.155057 -0.129753
8.60701 -0.09620 3.68018 0.149526 0.058044 -0.337337
2.45578 6.91588 8.36454 0.191942 -0.190372 0.047526
7.26198 7.86552 8.12032 -0.261221 0.130646 0.086929
4.71839 0.59966 0.89336 0.216961 0.044460 0.092920
8.79496 1.53290 8.15919 -0.058023 0.214062 -0.090266
6.32098 3.86187 6.26520 0.331278 0.225643 0.128834
5.00053 6.39799 6.84038 0.092066 0.023657 -0.115508
9.22587 9.22201 6.59285 -0.250540 0.002155 0.008003
3.90892 2.58278 7.86104 -0.135096 -0.232095 0.060049
7.87169 7.28341 2.80482 0.031503 -0.144484 0.097280
7.13584 4.43086 2.70702 0.007128 -0.010896 -0.040588
9.35050 4.04112 1.38135 -0.063043 -0.007836 -0.074483
9.42018 4.82069 9.10478 -0.006574 0.052940 -0.022090
8.82818 2.27546 9.62418 0.033049 -0.053722 -0.042708
3.63065 3.68597 3.20928 -0.060194 0.096064 0.054283
1.38903 2.57454 2.48095 -0.094075 0.039727 -0.238423
1.52040 0.56208 7.33129 -0.037960 -0.030762 -0.001117
3.12904 0.99738 3.51796 -0.304058 -0.292398 -0.059983
0.26357 6.72305 0.49406 -0.069491 0.040468 -0.002461
7.18801 1.46860 7.75745 0.188566 -0.007043 -0.014286
6.43736 9.23564 8.54670 0.050559 0.012924 -0.030474
9.51992 3.58782 3.89971 -0.169347 0.093420 0.040433
9.59337 1.02008 3.02801 0.115281 0.013092 -0.125987
4.89306 5.11205 1.35155 0.093989 0.040141 0.087452
2.29539 5.58674 1.94070 0.021481 0.050876 0.045349
0.88397 6.49815 8.14884 0.006354 0.007369 0.057353
2.80832 6.84738 9.94357 -0.036386 0.026910 0.001820
2.55181 2.81337 6.95592 -0.207498 -0.066527 -0.170314
0.97005 1.97239 5.03050 0.104296 -0.085413 0.234934
5.01997 0.77738 5.14942 -0.049114 -0.031712 0.392803
6.67033 2.80145 5.08823 0.038235 0.149050 -0.004414
4.21364 6.27952 3.63665 -0.037825 -0.258059 -0.157064
4.45872 8.87744 3.58363 -0.006932 0.086282 0.041075
7.07511 4.32284 0.06340 0.061010 0.064062 0.011345
7.11936 6.73589 1.42625 -0.025052 -0.185042 -0.162415
2.72662 9.46647 5.41493 -0.261364 -0.099805 0.315054
0.46592 8.52217 6.43621 0.148239 -0.250239 -0.002391
7.09384 0.42446 3.71014 0.028193 0.311477 -0.145527
8.64443 8.72731 2.80101 -0.020734 0.020183 0.027312
2.64356 8.48669 7.91825 0.083233 0.017048 0.030363
3.54325 6.04983 7.49355 -0.244306 0.028726 0.137940
6.09762 6.72535 8.00769 0.151134 0.080695 0.092465
8.52130 7.35125 9.05062 0.134109 -0.067558 -0.010400
5.94252 1.10605 10.10821 -0.170156 -0.050737 0.005328
3.76576 1.92097 1.22646 0.054305 0.021945 -0.263915
9.21440 10.16233 7.95806 0.037856 0.110268 0.059463
9.87832 2.40998 7.23955 0.114187 -0.151133 0.016208
7.75916 4.27926 6.88528 0.296593 -0.107453 0.074680
5.58577 5.25767 5.83352 -0.090502 -0.135205 -0.115100
3.46498 3.31366 9.23623 -0.061877 0.071614 0.321380
4.85626 7.67240 5.82915 0.107253 0.030763 -0.043163
8.00240 8.15925 6.68428 -0.046398 -0.003965 -0.100371
9.06935 10.06879 5.22911 -0.049916 -0.089284 0.241170
4.48123 1.00671 7.99157 0.063113 -0.129780 -0.066843
5.22306 3.31728 7.31672 0.181213 0.167599 -0.167716
9.01610 6.15418 3.18596 0.072399 -0.176230 0.076607
6.67490 7.37659 3.90258 -0.006181 0.085793 0.115013
3.85070 9.56429 0.31969 -0.215919 -0.027853 -0.390967
4.10877 3.36854 9.96772 -0.145611 -0.029911 -0.028547
8.54114 3.79471 6.54508 -0.152477 0.221389 0.211831
3.46791 9.55847 9.62720 0.073746 -0.030451 0.214827
1.91023 8.11507 1.81774 -0.012410 -0.011611 0.012938
5.38064 0.11922 2.09896 -0.036009 -0.063318 -0.079471
5.59267 2.16643 2.95556 -0.201513 0.128226 0.008719
-----------------------------------------------------------------------------------
total drift: 0.050420 -0.040537 0.053142
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.5776247094 eV
energy without entropy= -580.6435509695 energy(sigma->0) = -580.59960013
d Force = 0.9779454E-02[ 0.306E-03, 0.193E-01] d Energy = 0.9665079E-02 0.114E-03
d Force =-0.1772708E+01[-0.177E+01,-0.177E+01] d Ewald =-0.1772728E+01 0.199E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.2718885E-01 (-0.1443307E+01)
number of electron 389.9999874 magnetization
augmentation part 27.8564173 magnetization
free energy = -0.580604815278E+03 energy without entropy= -0.580672701033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2766475E-01 (-0.3235362E-01)
number of electron 389.9999874 magnetization
augmentation part 27.8626866 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
0.8540
free energy = -0.580632480027E+03 energy without entropy= -0.580704597455E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 3) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2675466E-02 (-0.9730415E-03)
number of electron 389.9999874 magnetization
augmentation part 27.8571156 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
1.0318 1.0318
free energy = -0.580629804560E+03 energy without entropy= -0.580701534203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 4) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.9722106E-03 (-0.8819605E-03)
number of electron 389.9999874 magnetization
augmentation part 27.8599797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1190
1.9206 0.9738 0.4624
free energy = -0.580628832350E+03 energy without entropy= -0.580703268334E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.6067360E-03 (-0.3963681E-03)
number of electron 389.9999874 magnetization
augmentation part 27.8573487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1127
2.0775 0.9615 0.9615 0.4503
free energy = -0.580628225614E+03 energy without entropy= -0.580702780235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1784171E-04 (-0.6977203E-04)
number of electron 389.9999874 magnetization
augmentation part 27.8575625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0855
2.2222 1.0385 1.0385 0.4526 0.6760
free energy = -0.580628207772E+03 energy without entropy= -0.580703675790E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2805592E-04 (-0.1691153E-04)
number of electron 389.9999874 magnetization
augmentation part 27.8576852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1332
2.3435 1.1612 1.1612 0.4534 0.8399 0.8399
free energy = -0.580628179716E+03 energy without entropy= -0.580704237656E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 8) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3519423E-04 (-0.2053166E-05)
number of electron 389.9999874 magnetization
augmentation part 27.8577376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2549
2.6488 1.8350 0.4551 0.9636 0.9636 1.0687 0.8498
free energy = -0.580628144522E+03 energy without entropy= -0.580704720068E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 9) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.4675040E-04 (-0.5388654E-05)
number of electron 389.9999874 magnetization
augmentation part 27.8578873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
2.9093 1.9447 0.4549 0.8789 0.8789 1.0398 1.0025 0.8051
free energy = -0.580628097772E+03 energy without entropy= -0.580705818956E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 10) ---------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1653753E-04 (-0.8416059E-05)
number of electron 389.9999874 magnetization
augmentation part 27.8578695 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
3.0428 1.9548 0.9150 0.9150 1.1026 1.1026 0.4549 0.7613 0.7613
free energy = -0.580628081234E+03 energy without entropy= -0.580706565047E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 21( 11) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) : 0.6738759E-05 (-0.3143075E-05)
number of electron 389.9999874 magnetization
augmentation part 27.8578695 magnetization
free energy = -0.580628074495E+03 energy without entropy= -0.580706945426E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8619 2 -87.8361 3 -87.7640 4 -87.7104 5 -87.2232
6 -87.9941 7 -87.9289 8 -87.8914 9 -87.8429 10 -88.1183
11 -87.2410 12 -87.7563 13 -87.9674 14 -87.7295 15 -87.8899
16 -87.7849 17 -88.0613 18 -86.9384 19 -88.3049 20 -87.4366
21 -87.7407 22 -87.8090 23 -87.6884 24 -88.0739 25 -73.5634
26 -73.5803 27 -73.4354 28 -73.8776 29 -73.7339 30 -73.5578
31 -73.7361 32 -73.6855 33 -73.5113 34 -73.7425 35 -73.7062
36 -73.8941 37 -73.7299 38 -73.8765 39 -73.5721 40 -73.5559
41 -73.4243 42 -73.7417 43 -73.8465 44 -73.5154 45 -73.7157
46 -73.7457 47 -73.5548 48 -73.6361 49 -73.6926 50 -73.8443
51 -73.5991 52 -73.6688 53 -73.9634 54 -73.8187 55 -73.7660
56 -73.6900 57 -73.7177 58 -73.3377 59 -73.5722 60 -73.7995
61 -73.9847 62 -73.0386 63 -73.3851 64 -73.3053 65 -73.5092
66 -73.6360 67 -73.7762 68 -73.5863 69 -73.5082 70 -73.6732
71 -73.7098 72 -73.0503 73 -37.3443 74 -37.2127 75 -37.2000
76 -33.4566 77 -33.5672 78 -33.7258
E-fermi : 0.2413 XC(G=0): -8.4202 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5448 2.00000
2 -19.3077 2.00000
3 -19.1415 2.00000
4 -19.0937 2.00000
5 -18.9765 2.00000
6 -18.9689 2.00000
7 -18.8461 2.00000
8 -18.8130 2.00000
9 -18.7137 2.00000
10 -18.6545 2.00000
11 -18.6079 2.00000
12 -18.5196 2.00000
13 -18.4283 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
18.923 26.405 0.001 0.005 0.003 0.003 0.010 0.006
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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 486.74247 486.74247 486.74247
Ewald -3251.01047 -3680.14943 -4959.81517 -136.29997 -679.47339 -670.38553
Hartree 4119.27645 4061.55163 3186.06537 -71.67418 -692.81787 -424.13680
E(xc) -1812.70803 -1813.20904 -1813.10196 -0.13687 -0.12707 -0.06919
Local -6547.60960 -6106.25642 -3945.35523 200.16706 1393.63436 1090.10111
n-local -415.06297 -429.43313 -445.69014 -2.57918 10.41405 -5.92055
augment 209.80448 213.43825 214.52796 0.83544 -2.44034 0.37175
Kinetic 7187.64228 7250.63150 7273.80922 13.88921 -42.03499 11.69646
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.9253903 -16.6841693 -2.8174801 4.2015058 -12.8452545 1.6572570
in kB -34.5134361 -25.1174792 -4.2416255 6.3252315 -19.3381167 2.4949470
external PRESSURE = -21.2908469 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.820E+02 -.265E+02 -.868E+02 0.109E+03 0.245E+02 0.949E+02 -.266E+02 0.197E+01 -.805E+01 0.106E-01 0.866E-03 0.261E-02
0.593E+02 -.170E+03 0.308E+02 -.572E+02 0.192E+03 -.422E+02 -.215E+01 -.213E+02 0.113E+02 0.139E-01 -.156E-02 0.394E-02
-.355E+02 -.570E+02 0.317E+02 0.464E+02 0.507E+02 -.362E+02 -.109E+02 0.621E+01 0.454E+01 0.694E-02 0.399E-02 -.279E-02
-.590E+01 -.135E+01 -.692E+02 0.948E+01 0.391E+01 0.996E+02 -.357E+01 -.265E+01 -.302E+02 -.677E-03 0.592E-02 -.215E-03
-.652E+02 -.228E+02 0.773E+02 0.847E+02 0.268E+02 -.826E+02 -.195E+02 -.378E+01 0.533E+01 -.114E-01 0.193E-02 0.364E-02
0.159E+03 -.828E+01 -.140E+02 -.168E+03 0.627E+01 0.253E+02 0.895E+01 0.189E+01 -.114E+02 0.165E-02 -.198E-02 0.206E-02
0.733E+02 0.259E+02 0.200E+03 -.740E+02 -.238E+02 -.229E+03 0.617E+00 -.202E+01 0.292E+02 0.118E-02 0.845E-02 -.471E-02
0.980E+02 0.400E+02 0.870E+02 -.116E+03 -.474E+02 -.109E+03 0.185E+02 0.742E+01 0.224E+02 -.109E-01 -.103E-01 -.228E-02
0.292E+02 -.179E+03 0.130E+03 -.325E+02 0.197E+03 -.153E+03 0.329E+01 -.179E+02 0.235E+02 -.963E-02 0.778E-03 0.226E-02
0.845E+02 0.107E+03 0.962E+02 -.900E+02 -.118E+03 -.104E+03 0.542E+01 0.105E+02 0.838E+01 0.121E-01 0.730E-02 -.400E-02
-.197E+02 0.209E+03 0.119E+03 0.211E+02 -.238E+03 -.128E+03 -.129E+01 0.295E+02 0.958E+01 0.731E-02 0.789E-02 -.334E-02
0.994E+01 0.277E+02 0.138E+03 -.222E+02 -.399E+02 -.148E+03 0.124E+02 0.123E+02 0.990E+01 -.140E-01 0.428E-02 -.132E-02
-.156E+03 -.219E+02 0.153E+03 0.173E+03 0.233E+02 -.170E+03 -.168E+02 -.133E+01 0.171E+02 -.599E-02 0.517E-02 -.385E-02
-.322E+02 -.392E+02 -.104E+03 0.511E+02 0.517E+02 0.119E+03 -.188E+02 -.126E+02 -.146E+02 0.119E-01 0.706E-02 0.307E-02
0.112E+03 0.112E+03 0.225E+02 -.119E+03 -.136E+03 -.269E+02 0.715E+01 0.240E+02 0.441E+01 0.106E-01 -.882E-02 -.240E-02
0.144E+02 0.483E+02 -.140E+03 -.161E+02 -.645E+02 0.161E+03 0.173E+01 0.163E+02 -.207E+02 -.881E-02 -.683E-02 -.337E-02
-.253E+02 -.726E+02 -.107E+03 0.241E+02 0.807E+02 0.123E+03 0.118E+01 -.812E+01 -.156E+02 -.878E-02 0.735E-03 0.785E-03
-.109E+03 -.844E+01 -.155E+03 0.130E+03 0.264E+02 0.167E+03 -.212E+02 -.179E+02 -.124E+02 -.102E-01 0.320E-02 0.149E-02
0.711E+02 0.112E+01 0.854E+02 -.724E+02 0.130E+02 -.106E+03 0.135E+01 -.140E+02 0.204E+02 0.440E-02 -.316E-02 -.334E-02
-.766E+02 0.525E+02 -.219E+03 0.846E+02 -.652E+02 0.239E+03 -.792E+01 0.129E+02 -.206E+02 -.378E-02 0.101E-01 0.394E-02
-.509E+02 -.152E+03 -.166E+02 0.442E+02 0.175E+03 0.118E+02 0.673E+01 -.224E+02 0.474E+01 -.199E-02 0.362E-02 -.101E-02
-.139E+03 -.122E+03 -.142E+02 0.139E+03 0.150E+03 0.400E+02 -.213E+00 -.283E+02 -.256E+02 -.119E-01 -.734E-02 -.446E-02
0.275E+02 0.868E+01 0.987E+02 -.299E+02 -.413E+01 -.126E+03 0.236E+01 -.474E+01 0.272E+02 -.236E-02 -.111E-01 0.273E-02
0.158E+03 -.774E+02 -.912E+02 -.194E+03 0.915E+02 0.912E+02 0.352E+02 -.140E+02 0.612E-01 0.926E-02 -.930E-02 -.182E-02
0.602E+02 -.721E+02 -.356E+02 -.674E+02 0.992E+02 0.466E+02 0.734E+01 -.271E+02 -.110E+02 -.281E-02 0.736E-03 -.680E-03
-.161E+02 0.114E+03 0.117E+03 0.528E+01 -.130E+03 -.142E+03 0.106E+02 0.155E+02 0.255E+02 -.111E-01 -.500E-03 0.129E-02
-.417E+02 0.149E+02 0.621E+02 0.483E+02 0.130E+01 -.597E+02 -.678E+01 -.163E+02 -.242E+01 -.662E-02 0.103E-01 -.401E-02
0.105E+03 0.968E+02 -.176E+02 -.121E+03 -.116E+03 0.953E+01 0.167E+02 0.193E+02 0.805E+01 0.405E-03 0.714E-02 0.629E-02
0.373E+02 -.607E+02 -.480E+02 -.321E+02 0.653E+02 0.591E+02 -.513E+01 -.450E+01 -.112E+02 -.432E-02 -.547E-02 -.868E-03
-.232E+03 -.839E+02 -.131E+03 0.258E+03 0.934E+02 0.145E+03 -.262E+02 -.964E+01 -.140E+02 -.320E-02 -.461E-02 0.102E-02
-.668E+02 -.192E+02 -.257E+02 0.753E+02 0.188E+02 0.421E+02 -.850E+01 0.429E+00 -.163E+02 -.960E-02 -.246E-02 -.106E-03
0.102E+03 0.109E+03 -.802E+02 -.105E+03 -.135E+03 0.105E+03 0.259E+01 0.265E+02 -.246E+02 0.767E-02 0.126E-01 0.543E-02
-.370E+02 -.164E+02 -.557E+02 0.424E+02 0.170E+02 0.624E+02 -.533E+01 -.594E+00 -.647E+01 0.409E-03 -.191E-02 -.296E-03
-.778E+02 0.108E+02 0.342E+02 0.846E+02 -.145E+02 -.367E+02 -.676E+01 0.379E+01 0.270E+01 -.236E-02 -.402E-03 -.850E-04
0.449E+02 0.311E+01 0.472E+02 -.483E+02 -.341E+01 -.549E+02 0.332E+01 0.274E+00 0.761E+01 0.148E-02 0.198E-02 0.655E-03
0.108E+02 -.334E+02 -.201E+02 -.106E+02 0.363E+02 0.219E+02 -.260E+00 -.289E+01 -.176E+01 0.185E-02 0.114E-02 -.196E-05
-.181E+02 0.161E+02 0.238E+01 0.197E+02 -.175E+02 0.430E+00 -.164E+01 0.128E+01 -.280E+01 -.134E-02 0.123E-02 -.110E-02
-.470E+01 -.826E+01 0.283E+02 0.352E+01 0.979E+01 -.311E+02 0.104E+01 -.144E+01 0.289E+01 -.114E-02 -.494E-03 -.303E-03
-----------------------------------------------------------------------------------------------
-.156E+02 -.491E+00 0.215E+02 0.122E-12 0.146E-12 -.512E-12 0.156E+02 0.458E+00 -.215E+02 -.416E-01 0.153E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78365 4.55789 2.82905 -0.049017 -0.049616 -0.118429
8.64970 3.82821 10.12444 0.016096 -0.021054 0.008798
2.98205 2.31072 2.59412 0.064942 -0.077207 0.010288
3.83036 10.10908 4.44820 0.029121 -0.008829 -0.070513
1.80858 6.87349 1.03926 -0.001048 -0.020926 0.065156
6.01040 0.61729 8.54426 0.076313 -0.011531 0.085677
0.25506 2.27032 3.60588 0.006891 0.054732 -0.054948
3.75305 5.17630 2.54974 0.025724 0.054711 -0.091200
9.84781 6.38221 9.22401 0.018151 0.013559 0.006642
1.16841 1.99326 6.63717 -0.015260 0.014535 0.044173
6.08248 1.59772 4.19558 -0.247883 -0.069795 0.055988
5.09129 7.51115 4.21529 -0.138860 0.041031 -0.006129
6.51851 5.17511 1.35253 -0.023904 -0.081070 0.032840
1.85980 9.29845 6.76113 0.117116 0.001310 -0.112639
8.60797 -0.09269 3.67632 0.159488 -0.023993 -0.042594
2.45900 6.91471 8.36580 0.032431 -0.042354 0.047943
7.25887 7.86968 8.12058 -0.010132 0.067023 0.080198
4.72081 0.59978 0.89430 -0.050731 -0.183153 -0.096498
8.79551 1.53522 8.15704 0.028413 0.098993 -0.043741
6.32786 3.86212 6.26649 0.088038 0.145400 0.039018
5.00326 6.39691 6.84092 0.020473 0.030833 -0.105232
9.22572 9.21838 6.59735 0.041143 0.024444 -0.101399
3.90496 2.57908 7.86264 0.036992 -0.062237 -0.035573
7.87565 7.27819 2.80806 -0.041175 -0.068530 0.046868
7.13608 4.42645 2.70573 -0.024903 -0.012036 -0.008016
9.34943 4.03858 1.38104 -0.033782 -0.005598 -0.049208
9.42150 4.82162 9.10464 -0.065017 -0.042453 0.041601
8.82931 2.27340 9.62378 0.017731 0.033075 -0.014708
3.62908 3.68737 3.21077 -0.070171 0.087302 0.037319
1.38683 2.57306 2.47750 -0.153202 0.062528 -0.168436
1.52081 0.56070 7.32732 -0.045379 0.129730 0.011004
3.11573 0.99175 3.51203 -0.302031 -0.176577 -0.176675
0.26149 6.72491 0.49606 0.010753 0.037590 0.031138
7.19113 1.46895 7.75835 0.077743 0.003106 -0.031066
6.43791 9.23738 8.54621 0.010763 0.074117 -0.002397
9.51512 3.58271 3.89739 -0.111684 0.050376 0.112553
9.59418 1.02071 3.02340 0.155604 0.010898 -0.107428
4.89456 5.11149 1.35368 0.077170 0.039509 0.068908
2.29557 5.58711 1.94344 0.055381 0.055585 0.037050
0.88685 6.49815 8.15177 0.006047 -0.018282 0.074215
2.80683 6.84804 9.94431 0.023981 0.008974 0.046431
2.55034 2.81223 6.95253 -0.051492 0.005274 -0.078705
0.97418 1.97173 5.03278 0.029578 -0.047313 -0.013259
5.00926 0.78564 5.15022 0.012022 -0.084661 0.174543
6.67906 2.80043 5.08673 0.005133 0.204475 0.064834
4.21634 6.27563 3.63595 0.014486 -0.118118 -0.048729
4.45803 8.87590 3.58285 -0.013363 0.073150 -0.012864
7.07458 4.32392 0.06449 0.075907 0.027346 -0.016554
7.12272 6.73188 1.42561 0.014977 -0.131471 -0.071753
2.72628 9.46724 5.41719 -0.125280 -0.088942 0.125630
0.46839 8.51300 6.44639 0.162901 -0.089838 0.018367
7.09715 0.44443 3.69343 0.156096 0.150960 -0.131252
8.64522 8.72406 2.80902 -0.021669 0.028433 -0.016043
2.64669 8.48781 7.91994 0.142797 -0.048180 0.085214
3.54141 6.05236 7.49445 -0.039802 -0.047275 0.028868
6.09725 6.73004 8.01037 0.068749 -0.004453 0.044394
8.52215 7.35092 9.05107 0.020418 -0.000781 -0.087524
5.93965 1.10508 10.10895 -0.082820 -0.017562 -0.062887
3.76882 1.91985 1.22459 -0.016351 0.094409 -0.149456
9.21458 10.16366 7.95647 0.018155 0.152242 0.120719
9.88218 2.40609 7.23987 0.067136 -0.051730 -0.002729
7.75915 4.27789 6.89026 0.234991 0.047461 0.199372
5.58663 5.25714 5.82962 -0.040290 -0.188804 -0.031566
3.46316 3.31186 9.24009 -0.232342 0.024435 0.045915
4.86077 7.66957 5.82677 0.073594 0.037982 0.011066
8.00048 8.16368 6.68221 -0.197610 -0.122112 -0.003080
9.07854 10.06305 5.23054 -0.192559 -0.003219 -0.059224
4.48592 1.00832 7.98681 0.020885 -0.141894 -0.047701
5.22629 3.32044 7.32032 0.040518 0.091259 -0.125806
9.01712 6.14776 3.18787 0.069600 -0.157628 0.095592
6.67440 7.38407 3.90108 0.024849 0.035960 0.088375
3.84581 9.56261 0.31298 0.078845 0.170253 0.084170
4.10125 3.36727 9.96951 0.035972 -0.019493 0.159292
8.54384 3.80509 6.55488 0.038608 0.103619 0.126855
3.46720 9.55774 9.62745 -0.062132 -0.029901 -0.128407
1.90975 8.11597 1.81961 -0.006191 -0.026333 0.005512
5.37962 0.11333 2.09435 0.006290 -0.089695 0.010420
5.56678 2.17353 2.96043 -0.142932 0.098025 0.051425
-----------------------------------------------------------------------------------
total drift: 0.029037 -0.016826 0.039787
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.6280744953 eV
energy without entropy= -580.7069454257 energy(sigma->0) = -580.65436481
d Force = 0.5056767E-01[ 0.276E-01, 0.735E-01] d Energy = 0.5044979E-01 0.118E-03
d Force = 0.3658254E+01[ 0.364E+01, 0.368E+01] d Ewald = 0.3658553E+01-0.299E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.050450 1 .order -0.050568 -0.073545 -0.027590
(g-gl).g = 0.182E+00 g.g = 0.196E+00 gl.gl = 0.295E+00
g(Force) = 0.196E+00 g(Stress)= 0.000E+00 ortho = 0.169E-02
gamma = 0.61733
trial = 0.37261
opt step = 0.59632 (harmonic = 0.59632) maximal distance =0.03196690
next E = -580.636475 (d E = -0.05885)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.6848277E-04 (-0.5204820E+00)
number of electron 389.9999893 magnetization
augmentation part 27.8599948 magnetization
free energy = -0.580628012751E+03 energy without entropy= -0.580708361800E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.9974398E-02 (-0.1162357E-01)
number of electron 389.9999893 magnetization
augmentation part 27.8631949 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8484
0.8484
free energy = -0.580637987149E+03 energy without entropy= -0.580720000980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 3) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.9439764E-03 (-0.3683715E-03)
number of electron 389.9999893 magnetization
augmentation part 27.8600772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9590
0.9590 0.9590
free energy = -0.580637043173E+03 energy without entropy= -0.580718623667E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 4) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) : 0.3461444E-03 (-0.3008081E-03)
number of electron 389.9999893 magnetization
augmentation part 27.8619589 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1201
1.9578 0.9649 0.4377
free energy = -0.580636697029E+03 energy without entropy= -0.580719632289E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 5) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.2616688E-03 (-0.1350552E-03)
number of electron 389.9999893 magnetization
augmentation part 27.8605491 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1031
2.0611 0.9596 0.9596 0.4321
free energy = -0.580636435360E+03 energy without entropy= -0.580719651287E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 6) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8424802E-05 (-0.3041856E-04)
number of electron 389.9999893 magnetization
augmentation part 27.8605896 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
2.2018 1.0338 1.0338 0.4365 0.6427
free energy = -0.580636426935E+03 energy without entropy= -0.580720205820E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1578541E-04 (-0.7121183E-05)
number of electron 389.9999893 magnetization
augmentation part 27.8607136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1085
2.3151 1.1378 1.1378 0.4354 0.8125 0.8125
free energy = -0.580636411150E+03 energy without entropy= -0.580720589948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 8) ---------------------------------------
eigenvalue-minimisations : 2896
total energy-change (2. order) : 0.1957832E-04 (-0.5432347E-06)
number of electron 389.9999893 magnetization
augmentation part 27.8607106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2700
2.7443 1.9369 0.4368 0.9511 0.9511 1.0240 0.8458
free energy = -0.580636391571E+03 energy without entropy= -0.580720955920E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 9) ---------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.3197203E-04 (-0.2999384E-05)
number of electron 389.9999893 magnetization
augmentation part 27.8607845 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
3.1156 2.0041 0.4367 0.8766 0.8766 1.1581 1.0047 0.7782
free energy = -0.580636359599E+03 energy without entropy= -0.580721907575E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 22( 10) ---------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.5399495E-05 (-0.6784820E-05)
number of electron 389.9999893 magnetization
augmentation part 27.8607845 magnetization
free energy = -0.580636354200E+03 energy without entropy= -0.580722465352E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8616 2 -87.8299 3 -87.7867 4 -87.7141 5 -87.2152
6 -88.0143 7 -87.9441 8 -87.8926 9 -87.8081 10 -88.1073
11 -87.2535 12 -87.7647 13 -87.9609 14 -87.6877 15 -87.9009
16 -87.7601 17 -88.0560 18 -86.9625 19 -88.2914 20 -87.4621
21 -87.7595 22 -87.7627 23 -87.7266 24 -88.0793 25 -73.5714
26 -73.5824 27 -73.4032 28 -73.8661 29 -73.7459 30 -73.5587
31 -73.7048 32 -73.6926 33 -73.4804 34 -73.7517 35 -73.7220
36 -73.9025 37 -73.7381 38 -73.8822 39 -73.5685 40 -73.5094
41 -73.4181 42 -73.7598 43 -73.8655 44 -73.5005 45 -73.7264
46 -73.7656 47 -73.5780 48 -73.6284 49 -73.6862 50 -73.8310
51 -73.5131 52 -73.6974 53 -73.9596 54 -73.7876 55 -73.7690
56 -73.7011 57 -73.6817 58 -73.3655 59 -73.5975 60 -73.7676
61 -73.9859 62 -73.0848 63 -73.4044 64 -73.3407 65 -73.5132
66 -73.6141 67 -73.7321 68 -73.6166 69 -73.5179 70 -73.6827
71 -73.7088 72 -73.0639 73 -37.4110 74 -37.2860 75 -37.2632
76 -33.4479 77 -33.6095 78 -33.7377
E-fermi : 0.2183 XC(G=0): -8.4202 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5368 2.00000
2 -19.3031 2.00000
3 -19.1426 2.00000
4 -19.0931 2.00000
5 -18.9674 2.00000
6 -18.9630 2.00000
7 -18.8418 2.00000
8 -18.8130 2.00000
9 -18.7120 2.00000
10 -18.6591 2.00000
11 -18.6120 2.00000
12 -18.5192 2.00000
13 -18.4180 2.00000
14 -18.3159 2.00000
15 -18.2721 2.00000
16 -18.2151 2.00000
17 -18.0707 2.00000
18 -17.9928 2.00000
19 -17.9726 2.00000
20 -17.8729 2.00000
21 -17.7655 2.00000
22 -17.7472 2.00000
23 -17.6689 2.00000
24 -17.6327 2.00000
25 -17.6170 2.00000
26 -17.5560 2.00000
27 -17.5418 2.00000
28 -17.5221 2.00000
29 -17.5084 2.00000
30 -17.4812 2.00000
31 -17.4568 2.00000
32 -17.4297 2.00000
33 -17.3931 2.00000
34 -17.3837 2.00000
35 -17.3723 2.00000
36 -17.3549 2.00000
37 -17.3456 2.00000
38 -17.3168 2.00000
39 -17.2894 2.00000
40 -17.2617 2.00000
41 -17.2503 2.00000
42 -17.2309 2.00000
43 -17.2140 2.00000
44 -17.1888 2.00000
45 -17.1629 2.00000
46 -17.1382 2.00000
47 -17.1075 2.00000
48 -16.9999 2.00000
49 -8.7902 2.00000
50 -8.7188 2.00000
51 -8.4864 2.00000
52 -8.3618 2.00000
53 -8.1003 2.00000
54 -7.9962 2.00000
55 -7.9042 2.00000
56 -7.7920 2.00000
57 -7.6345 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
18.924 26.405 0.001 0.005 0.003 0.003 0.010 0.006
26.405 36.850 0.002 0.007 0.004 0.004 0.014 0.008
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0.006 0.008 -0.001 0.001 7.908 -0.002 0.001 14.754
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 486.74247 486.74247 486.74247
Ewald -3249.00280 -3687.66475 -4956.48329 -138.32267 -680.10885 -669.77586
Hartree 4121.54689 4056.22016 3186.98775 -71.12318 -695.18240 -424.00323
E(xc) -1812.70872 -1813.22073 -1813.10287 -0.12597 -0.13528 -0.07128
Local -6551.80755 -6093.67267 -3949.03856 201.36101 1396.91969 1089.41078
n-local -415.28004 -429.65864 -445.93251 -2.85352 10.59145 -5.89914
augment 209.82695 213.48929 214.54143 0.85643 -2.45886 0.37556
Kinetic 7187.57318 7251.02425 7273.58186 14.11093 -42.25605 11.78010
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.1096237 -16.7406232 -2.7037207 3.9030357 -12.6303087 1.8169278
in kB -34.7907937 -25.2024687 -4.0703643 5.8758945 -19.0145227 2.7353262
external PRESSURE = -21.3545422 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.290E+02 -.179E+03 0.129E+03 -.321E+02 0.197E+03 -.153E+03 0.318E+01 -.180E+02 0.235E+02 -.379E-02 0.275E-02 0.233E-02
0.835E+02 0.107E+03 0.964E+02 -.889E+02 -.118E+03 -.105E+03 0.534E+01 0.104E+02 0.827E+01 0.373E-02 0.346E-02 -.340E-02
-.193E+02 0.208E+03 0.118E+03 0.208E+02 -.238E+03 -.127E+03 -.135E+01 0.296E+02 0.930E+01 0.158E-02 0.839E-02 -.260E-02
0.978E+01 0.284E+02 0.138E+03 -.217E+02 -.403E+02 -.149E+03 0.121E+02 0.120E+02 0.104E+02 -.470E-02 -.357E-02 0.668E-02
-.156E+03 -.216E+02 0.152E+03 0.172E+03 0.228E+02 -.169E+03 -.168E+02 -.121E+01 0.168E+02 -.264E-02 0.615E-02 0.119E-02
-.325E+02 -.391E+02 -.104E+03 0.513E+02 0.515E+02 0.119E+03 -.187E+02 -.125E+02 -.146E+02 -.299E-04 0.255E-02 -.920E-03
0.111E+03 0.112E+03 0.232E+02 -.118E+03 -.136E+03 -.278E+02 0.715E+01 0.240E+02 0.453E+01 0.494E-02 -.170E-02 -.373E-02
0.148E+02 0.486E+02 -.140E+03 -.166E+02 -.649E+02 0.161E+03 0.176E+01 0.162E+02 -.208E+02 -.340E-02 -.262E-02 -.416E-02
-.248E+02 -.727E+02 -.107E+03 0.235E+02 0.808E+02 0.122E+03 0.122E+01 -.807E+01 -.156E+02 -.233E-02 0.372E-02 -.395E-02
-.109E+03 -.834E+01 -.154E+03 0.130E+03 0.263E+02 0.167E+03 -.212E+02 -.179E+02 -.123E+02 -.137E-03 0.560E-03 0.365E-03
0.710E+02 0.103E+01 0.846E+02 -.724E+02 0.131E+02 -.105E+03 0.137E+01 -.140E+02 0.203E+02 -.404E-03 -.283E-02 0.371E-02
-.764E+02 0.525E+02 -.219E+03 0.844E+02 -.651E+02 0.239E+03 -.798E+01 0.128E+02 -.206E+02 0.636E-03 0.216E-02 -.139E-02
-.505E+02 -.152E+03 -.168E+02 0.439E+02 0.175E+03 0.121E+02 0.665E+01 -.222E+02 0.465E+01 -.197E-02 -.138E-02 -.150E-02
-.138E+03 -.122E+03 -.144E+02 0.139E+03 0.150E+03 0.404E+02 -.170E-01 -.282E+02 -.258E+02 -.281E-02 -.340E-02 -.334E-02
0.275E+02 0.899E+01 0.983E+02 -.300E+02 -.452E+01 -.126E+03 0.249E+01 -.469E+01 0.273E+02 -.184E-02 -.381E-02 0.194E-02
0.158E+03 -.774E+02 -.900E+02 -.194E+03 0.914E+02 0.897E+02 0.352E+02 -.140E+02 0.183E+00 0.362E-02 -.492E-02 -.346E-02
0.600E+02 -.725E+02 -.355E+02 -.672E+02 0.995E+02 0.466E+02 0.724E+01 -.270E+02 -.111E+02 -.316E-02 0.303E-02 0.617E-03
-.153E+02 0.114E+03 0.117E+03 0.429E+01 -.130E+03 -.142E+03 0.107E+02 0.155E+02 0.255E+02 -.952E-03 0.115E-02 0.475E-03
-.412E+02 0.155E+02 0.635E+02 0.480E+02 0.570E+00 -.613E+02 -.710E+01 -.160E+02 -.237E+01 -.402E-02 0.425E-02 -.384E-02
0.104E+03 0.966E+02 -.171E+02 -.121E+03 -.116E+03 0.884E+01 0.165E+02 0.193E+02 0.824E+01 -.135E-02 0.185E-03 0.647E-03
0.378E+02 -.608E+02 -.482E+02 -.328E+02 0.654E+02 0.594E+02 -.505E+01 -.450E+01 -.113E+02 -.418E-02 -.543E-02 -.397E-02
-.232E+03 -.843E+02 -.131E+03 0.258E+03 0.937E+02 0.145E+03 -.262E+02 -.956E+01 -.141E+02 -.130E-02 0.128E-02 0.106E-02
-.668E+02 -.200E+02 -.252E+02 0.753E+02 0.199E+02 0.415E+02 -.851E+01 0.633E-01 -.162E+02 -.285E-02 0.252E-03 0.139E-02
0.102E+03 0.108E+03 -.812E+02 -.104E+03 -.134E+03 0.106E+03 0.256E+01 0.264E+02 -.247E+02 0.416E-02 0.695E-02 0.574E-02
-.371E+02 -.165E+02 -.560E+02 0.426E+02 0.171E+02 0.628E+02 -.538E+01 -.605E+00 -.655E+01 0.120E-02 -.927E-03 0.103E-02
-.785E+02 0.106E+02 0.342E+02 0.855E+02 -.143E+02 -.368E+02 -.687E+01 0.379E+01 0.271E+01 -.117E-02 -.345E-03 -.162E-03
0.450E+02 0.300E+01 0.477E+02 -.485E+02 -.330E+01 -.558E+02 0.337E+01 0.273E+00 0.775E+01 0.265E-03 0.932E-03 -.265E-03
0.108E+02 -.334E+02 -.201E+02 -.106E+02 0.362E+02 0.219E+02 -.254E+00 -.288E+01 -.176E+01 0.857E-03 0.897E-03 0.214E-03
-.181E+02 0.163E+02 0.222E+01 0.197E+02 -.177E+02 0.637E+00 -.165E+01 0.129E+01 -.281E+01 -.425E-03 0.645E-03 -.354E-05
-.460E+01 -.821E+01 0.279E+02 0.343E+01 0.973E+01 -.307E+02 0.107E+01 -.144E+01 0.286E+01 -.510E-03 -.626E-03 0.333E-03
-----------------------------------------------------------------------------------------------
-.151E+02 0.225E+00 0.209E+02 0.928E-13 -.318E-12 0.181E-12 0.152E+02 -.224E+00 -.209E+02 -.172E-01 -.733E-02 -.501E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78280 4.55495 2.82840 -0.038871 -0.033217 -0.127705
8.64912 3.82805 10.12558 0.050541 -0.009230 -0.086678
2.98064 2.31308 2.59284 0.079167 -0.155827 0.014105
3.82619 10.10838 4.44192 0.060406 0.038942 0.097652
1.80959 6.87367 1.03981 -0.080954 -0.016686 0.062651
6.01151 0.61795 8.54431 0.098948 -0.005935 0.075828
0.25490 2.26868 3.60768 0.046335 0.075711 -0.111999
3.75462 5.17773 2.55051 -0.045572 -0.014897 -0.152311
9.84810 6.38270 9.22433 0.046028 0.020029 0.001603
1.16898 1.99491 6.63509 -0.025217 -0.127013 0.164957
6.08196 1.59978 4.19388 -0.387913 -0.029616 0.117528
5.09113 7.51045 4.21456 -0.116610 0.037387 -0.004338
6.51899 5.17457 1.35348 -0.015306 -0.081462 0.006320
1.86361 9.29876 6.76208 -0.088133 -0.093831 -0.101969
8.60854 -0.09058 3.67401 0.174977 -0.079121 0.134009
2.46093 6.91401 8.36656 -0.075886 0.040254 0.042248
7.25700 7.87217 8.12073 0.155726 0.018929 0.073329
4.72227 0.59985 0.89486 -0.173336 -0.287644 -0.180053
8.79585 1.53661 8.15575 0.088317 0.023727 -0.010688
6.33200 3.86226 6.26727 -0.053849 0.095838 -0.016339
5.00490 6.39626 6.84124 -0.021840 0.036947 -0.094559
9.22563 9.21620 6.60005 0.219179 0.031388 -0.165121
3.90259 2.57687 7.86361 0.135005 0.048431 -0.085934
7.87803 7.27506 2.81001 -0.084555 -0.028242 0.018622
7.13622 4.42380 2.70496 -0.046711 -0.015954 0.014391
9.34878 4.03707 1.38086 -0.017567 -0.006376 -0.029913
9.42229 4.82218 9.10456 -0.103101 -0.103917 0.081952
8.82999 2.27217 9.62354 0.005669 0.081205 0.000609
3.62814 3.68821 3.21167 -0.073985 0.075313 0.026088
1.38550 2.57217 2.47542 -0.182182 0.075866 -0.130175
1.52105 0.55987 7.32494 -0.046045 0.230138 0.018248
3.10774 0.98836 3.50848 -0.300187 -0.104471 -0.251009
0.26024 6.72604 0.49725 0.063745 0.037022 0.056377
7.19299 1.46916 7.75889 0.003181 0.012363 -0.040563
6.43824 9.23843 8.54592 -0.022672 0.119637 0.020202
9.51224 3.57965 3.89600 -0.076961 0.022097 0.157489
9.59466 1.02110 3.02063 0.180028 0.012224 -0.098590
4.89545 5.11115 1.35496 0.063984 0.036198 0.059595
2.29568 5.58734 1.94509 0.078238 0.056778 0.034744
0.88858 6.49814 8.15353 0.013065 -0.034605 0.089523
2.80594 6.84844 9.94475 0.065950 0.000850 0.076731
2.54946 2.81155 6.95049 0.046719 0.050729 -0.023511
0.97665 1.97134 5.03415 -0.012773 -0.023348 -0.166052
5.00283 0.79060 5.15070 0.049823 -0.111626 0.045352
6.68430 2.79982 5.08583 -0.015833 0.237661 0.105464
4.21796 6.27330 3.63553 0.045779 -0.035678 0.018786
4.45762 8.87498 3.58239 -0.016945 0.066459 -0.044649
7.07425 4.32457 0.06515 0.080425 0.002450 -0.031756
7.12474 6.72946 1.42522 0.036266 -0.099943 -0.016775
2.72607 9.46769 5.41854 -0.037738 -0.078135 0.008808
0.46988 8.50749 6.45251 0.173111 0.010652 0.031480
7.09913 0.45643 3.68340 0.225458 0.060255 -0.124888
8.64570 8.72210 2.81382 -0.024745 0.037631 -0.040909
2.64857 8.48847 7.92096 0.186482 -0.082800 0.121863
3.54031 6.05388 7.49499 0.087716 -0.096513 -0.039144
6.09703 6.73285 8.01198 0.014142 -0.057373 0.014138
8.52266 7.35072 9.05134 -0.052532 0.040265 -0.132673
5.93793 1.10449 10.10940 -0.038766 -0.003834 -0.100469
3.77066 1.91917 1.22346 -0.055263 0.129837 -0.092536
9.21469 10.16446 7.95552 0.002033 0.184188 0.158334
9.88450 2.40376 7.24005 0.038375 0.009322 -0.015426
7.75915 4.27706 6.89325 0.193045 0.137885 0.272812
5.58714 5.25682 5.82728 -0.008858 -0.226471 0.016459
3.46207 3.31079 9.24241 -0.332514 -0.009635 -0.126101
4.86348 7.66787 5.82533 0.054434 0.039070 0.043870
7.99932 8.16634 6.68097 -0.295080 -0.191376 0.055915
9.08406 10.05961 5.23141 -0.280738 0.052247 -0.240182
4.48873 1.00928 7.98395 -0.000400 -0.149761 -0.032886
5.22824 3.32233 7.32249 -0.034954 0.048196 -0.104059
9.01773 6.14390 3.18902 0.067155 -0.148549 0.107860
6.67410 7.38855 3.90017 0.041863 0.005297 0.072538
3.84287 9.56161 0.30896 0.247774 0.270252 0.372035
4.09673 3.36651 9.97058 0.145269 -0.011932 0.272962
8.54546 3.81133 6.56076 0.156968 0.034794 0.076967
3.46678 9.55730 9.62760 -0.155322 -0.030757 -0.354831
1.90947 8.11651 1.82073 -0.001183 -0.033962 0.001558
5.37900 0.10979 2.09159 0.024625 -0.104101 0.054118
5.55124 2.17779 2.96335 -0.104855 0.079374 0.078671
-----------------------------------------------------------------------------------
total drift: 0.032308 -0.006937 0.014728
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.6363541997 eV
energy without entropy= -580.7224653515 energy(sigma->0) = -580.66505792
d Force = 0.8411575E-02[ 0.259E-03, 0.166E-01] d Energy = 0.8279704E-02 0.132E-03
d Force = 0.2175696E+01[ 0.217E+01, 0.218E+01] d Ewald = 0.2175761E+01-0.647E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1471395E-01 (-0.1536920E+01)
number of electron 389.9999934 magnetization
augmentation part 27.8485944 magnetization
free energy = -0.580651073554E+03 energy without entropy= -0.580733302996E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2876342E-01 (-0.3439037E-01)
number of electron 389.9999933 magnetization
augmentation part 27.8596234 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8370
0.8370
free energy = -0.580679836975E+03 energy without entropy= -0.580764734544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 3) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2865523E-02 (-0.1690814E-02)
number of electron 389.9999933 magnetization
augmentation part 27.8518188 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8216
0.8216 0.8216
free energy = -0.580676971452E+03 energy without entropy= -0.580758689413E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 4) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1264722E-02 (-0.7810875E-03)
number of electron 389.9999933 magnetization
augmentation part 27.8541858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1340
1.9836 0.9554 0.4632
free energy = -0.580675706730E+03 energy without entropy= -0.580759059280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.6080501E-03 (-0.3316806E-03)
number of electron 389.9999933 magnetization
augmentation part 27.8517490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1134
2.0651 0.9615 0.9615 0.4653
free energy = -0.580675098680E+03 energy without entropy= -0.580757124532E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.3477207E-04 (-0.8906749E-04)
number of electron 389.9999933 magnetization
augmentation part 27.8521911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0748
2.1932 1.0761 1.0761 0.4736 0.5552
free energy = -0.580675133452E+03 energy without entropy= -0.580756704085E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 7) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.2336068E-04 (-0.1232771E-04)
number of electron 389.9999933 magnetization
augmentation part 27.8523328 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1011
2.2495 1.1269 1.1269 0.4682 0.8175 0.8175
free energy = -0.580675110092E+03 energy without entropy= -0.580756491210E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 8) ---------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.2002645E-04 (-0.7672103E-06)
number of electron 389.9999933 magnetization
augmentation part 27.8522993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
2.6239 1.7971 1.1909 0.9790 0.9790 0.4699 0.7235
free energy = -0.580675090065E+03 energy without entropy= -0.580756149152E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 9) ---------------------------------------
eigenvalue-minimisations : 3632
total energy-change (2. order) : 0.2654731E-04 (-0.2654582E-05)
number of electron 389.9999933 magnetization
augmentation part 27.8523148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.6882 1.7007 1.4961 0.9246 0.9246 0.4699 0.7998 0.7998
free energy = -0.580675063518E+03 energy without entropy= -0.580755451697E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 23( 10) ---------------------------------------
eigenvalue-minimisations : 4072
total energy-change (2. order) : 0.9363037E-05 (-0.4536240E-05)
number of electron 389.9999933 magnetization
augmentation part 27.8523148 magnetization
free energy = -0.580675054155E+03 energy without entropy= -0.580754859628E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8352 2 -87.8125 3 -87.7841 4 -87.7631 5 -87.2243
6 -87.9886 7 -87.9038 8 -87.8855 9 -87.8396 10 -88.0829
11 -87.2656 12 -87.7858 13 -87.9481 14 -87.7288 15 -87.8979
16 -87.7711 17 -88.0539 18 -86.9243 19 -88.2727 20 -87.4360
21 -87.7771 22 -87.8439 23 -87.7307 24 -88.0950 25 -73.5700
26 -73.5846 27 -73.4083 28 -73.8484 29 -73.7254 30 -73.5062
31 -73.7131 32 -73.7085 33 -73.4963 34 -73.7339 35 -73.7294
36 -73.8601 37 -73.7051 38 -73.9001 39 -73.5813 40 -73.5522
41 -73.4285 42 -73.7454 43 -73.8478 44 -73.5378 45 -73.6828
46 -73.7868 47 -73.6125 48 -73.6157 49 -73.6926 50 -73.8662
51 -73.5900 52 -73.6713 53 -73.9473 54 -73.8049 55 -73.7674
56 -73.6873 57 -73.7077 58 -73.3440 59 -73.5476 60 -73.7765
61 -73.9957 62 -73.0625 63 -73.3996 64 -73.3215 65 -73.5384
66 -73.6337 67 -73.7886 68 -73.5992 69 -73.4837 70 -73.6816
71 -73.7110 72 -73.0653 73 -37.2957 74 -37.3013 75 -37.1529
76 -33.4524 77 -33.5652 78 -33.7106
E-fermi : 0.2393 XC(G=0): -8.4212 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5402 2.00000
2 -19.3105 2.00000
3 -19.1507 2.00000
4 -19.0844 2.00000
5 -18.9653 2.00000
6 -18.9586 2.00000
7 -18.8364 2.00000
8 -18.8066 2.00000
9 -18.7195 2.00000
10 -18.6458 2.00000
11 -18.6078 2.00000
12 -18.5155 2.00000
13 -18.4187 2.00000
14 -18.3091 2.00000
15 -18.2590 2.00000
16 -18.2107 2.00000
17 -18.0659 2.00000
18 -17.9845 2.00000
19 -17.9615 2.00000
20 -17.8751 2.00000
21 -17.7583 2.00000
22 -17.7503 2.00000
23 -17.6600 2.00000
24 -17.6313 2.00000
25 -17.6174 2.00000
26 -17.5505 2.00000
27 -17.5419 2.00000
28 -17.5230 2.00000
29 -17.4987 2.00000
30 -17.4788 2.00000
31 -17.4517 2.00000
32 -17.4254 2.00000
33 -17.3923 2.00000
34 -17.3819 2.00000
35 -17.3731 2.00000
36 -17.3504 2.00000
37 -17.3418 2.00000
38 -17.3247 2.00000
39 -17.2890 2.00000
40 -17.2555 2.00000
41 -17.2442 2.00000
42 -17.2292 2.00000
43 -17.2234 2.00000
44 -17.1830 2.00000
45 -17.1752 2.00000
46 -17.1342 2.00000
47 -17.1105 2.00000
48 -16.9791 2.00000
49 -8.7925 2.00000
50 -8.7081 2.00000
51 -8.4878 2.00000
52 -8.3684 2.00000
53 -8.1128 2.00000
54 -7.9668 2.00000
55 -7.8947 2.00000
56 -7.7963 2.00000
57 -7.6219 2.00000
58 -7.4639 2.00000
59 -7.3573 2.00000
60 -7.1933 2.00000
61 -7.1220 2.00000
62 -6.9958 2.00000
63 -6.8140 2.00000
64 -6.7260 2.00000
65 -6.6707 2.00000
66 -6.5371 2.00000
67 -6.2812 2.00000
68 -6.2330 2.00000
69 -6.0372 2.00000
70 -5.9774 2.00000
71 -5.8424 2.00000
72 -5.6034 2.00000
73 -5.5659 2.00000
74 -5.5101 2.00000
75 -5.4705 2.00000
76 -5.4315 2.00000
77 -5.3897 2.00000
78 -5.3044 2.00000
79 -5.2410 2.00000
80 -5.2340 2.00000
81 -5.1681 2.00000
82 -5.1296 2.00000
83 -5.0878 2.00000
84 -5.0473 2.00000
85 -4.9817 2.00000
86 -4.9637 2.00000
87 -4.9422 2.00000
88 -4.8997 2.00000
89 -4.8575 2.00000
90 -4.8423 2.00000
91 -4.7848 2.00000
92 -4.7224 2.00000
93 -4.6709 2.00000
94 -4.6366 2.00000
95 -4.5335 2.00000
96 -4.4979 2.00000
97 -4.2609 2.00000
98 -4.0949 2.00000
99 -3.8992 2.00000
100 -3.7686 2.00000
101 -3.6691 2.00000
102 -3.5587 2.00000
103 -3.4397 2.00000
104 -3.3718 2.00000
105 -3.2973 2.00000
106 -3.2243 2.00000
107 -3.1453 2.00000
108 -3.1187 2.00000
109 -3.0826 2.00000
110 -3.0197 2.00000
111 -3.0008 2.00000
112 -2.9035 2.00000
113 -2.8435 2.00000
114 -2.7877 2.00000
115 -2.7531 2.00000
116 -2.6898 2.00000
117 -2.6694 2.00000
118 -2.6088 2.00000
119 -2.5536 2.00000
120 -2.5195 2.00000
121 -2.5055 2.00000
122 -2.4657 2.00000
123 -2.4264 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
18.921 26.402 0.002 0.005 0.003 0.003 0.009 0.006
26.402 36.845 0.002 0.007 0.004 0.004 0.012 0.008
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0.005 0.007 -0.001 4.242 0.000 -0.001 7.909 0.001
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0.006 0.008 -0.001 0.001 7.907 -0.002 0.001 14.754
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 486.74247 486.74247 486.74247
Ewald -3251.88001 -3702.63658 -4949.32884 -138.95500 -682.59102 -670.52725
Hartree 4119.07009 4044.96598 3190.69343 -71.48064 -695.40457 -423.51548
E(xc) -1812.51537 -1813.05164 -1812.92776 -0.12476 -0.13011 -0.06466
Local -6546.43164 -6067.88364 -3959.92583 202.45245 1399.36707 1089.13153
n-local -415.39880 -429.79126 -445.47999 -2.92115 10.42804 -5.86751
augment 209.77490 213.48988 214.47015 0.86672 -2.45129 0.38706
Kinetic 7186.48827 7250.98892 7272.20527 14.25915 -42.21616 11.72354
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.1500976 -17.1758833 -3.5511058 4.0967559 -12.9980427 1.2672150
in kB -36.3571935 -25.8577387 -5.3460753 6.1675340 -19.5681344 1.9077513
external PRESSURE = -22.5203358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.701E+02 0.548E+00 0.835E+02 -.713E+02 0.135E+02 -.104E+03 0.120E+01 -.139E+02 0.204E+02 -.331E-02 0.271E-02 -.223E-03
-.764E+02 0.545E+02 -.217E+03 0.843E+02 -.673E+02 0.237E+03 -.785E+01 0.127E+02 -.205E+02 0.328E-02 -.111E-01 -.335E-02
-.497E+02 -.153E+03 -.165E+02 0.431E+02 0.175E+03 0.119E+02 0.662E+01 -.221E+02 0.463E+01 0.501E-03 -.855E-03 0.940E-03
-.137E+03 -.122E+03 -.139E+02 0.136E+03 0.150E+03 0.402E+02 0.350E+00 -.279E+02 -.260E+02 0.775E-02 0.677E-02 0.375E-02
0.280E+02 0.780E+01 0.980E+02 -.309E+02 -.325E+01 -.125E+03 0.280E+01 -.459E+01 0.274E+02 -.221E-03 0.102E-01 0.905E-03
0.157E+03 -.772E+02 -.895E+02 -.193E+03 0.911E+02 0.895E+02 0.351E+02 -.139E+02 0.342E-01 -.313E-02 0.616E-02 0.861E-03
0.595E+02 -.731E+02 -.352E+02 -.664E+02 0.100E+03 0.464E+02 0.694E+01 -.271E+02 -.111E+02 -.823E-03 0.125E-02 0.313E-02
-.164E+02 0.112E+03 0.118E+03 0.546E+01 -.127E+03 -.143E+03 0.109E+02 0.153E+02 0.257E+02 0.993E-02 0.102E-02 0.142E-02
-.407E+02 0.170E+02 0.623E+02 0.475E+02 -.113E+01 -.599E+02 -.699E+01 -.158E+02 -.244E+01 0.292E-02 -.734E-02 0.435E-02
0.104E+03 0.960E+02 -.162E+02 -.120E+03 -.116E+03 0.771E+01 0.163E+02 0.194E+02 0.843E+01 -.335E-02 -.490E-02 -.129E-02
0.385E+02 -.603E+02 -.489E+02 -.337E+02 0.649E+02 0.602E+02 -.496E+01 -.461E+01 -.113E+02 -.516E-03 0.199E-02 0.246E-02
-.231E+03 -.857E+02 -.132E+03 0.257E+03 0.951E+02 0.146E+03 -.263E+02 -.944E+01 -.142E+02 0.242E-02 0.608E-02 -.183E-02
-.666E+02 -.212E+02 -.246E+02 0.750E+02 0.216E+02 0.409E+02 -.843E+01 -.450E+00 -.163E+02 0.636E-02 0.798E-04 -.157E-03
0.103E+03 0.109E+03 -.793E+02 -.106E+03 -.136E+03 0.103E+03 0.284E+01 0.263E+02 -.243E+02 -.581E-02 -.101E-01 -.292E-02
-.365E+02 -.166E+02 -.550E+02 0.416E+02 0.171E+02 0.613E+02 -.522E+01 -.587E+00 -.637E+01 -.204E-03 0.123E-02 0.277E-03
-.790E+02 0.102E+02 0.344E+02 0.862E+02 -.140E+02 -.371E+02 -.696E+01 0.377E+01 0.274E+01 0.164E-02 0.549E-03 0.285E-03
0.445E+02 0.319E+01 0.464E+02 -.478E+02 -.353E+01 -.538E+02 0.326E+01 0.310E+00 0.747E+01 -.121E-02 -.170E-02 -.770E-03
0.108E+02 -.333E+02 -.201E+02 -.106E+02 0.362E+02 0.219E+02 -.252E+00 -.288E+01 -.176E+01 -.124E-02 -.953E-03 -.132E-03
-.181E+02 0.163E+02 0.197E+01 0.198E+02 -.177E+02 0.864E+00 -.165E+01 0.130E+01 -.280E+01 0.925E-03 -.111E-02 0.625E-03
-.454E+01 -.810E+01 0.274E+02 0.339E+01 0.958E+01 -.301E+02 0.110E+01 -.145E+01 0.283E+01 0.460E-03 0.416E-03 -.962E-04
-----------------------------------------------------------------------------------------------
-.159E+02 -.113E+01 0.189E+02 0.449E-13 0.254E-12 0.426E-12 0.159E+02 0.113E+01 -.189E+02 0.190E-01 -.796E-02 0.574E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78082 4.55018 2.82492 0.005265 -0.091703 0.005368
8.64934 3.82763 10.12543 0.005175 -0.062354 -0.088323
2.98027 2.31323 2.59135 -0.043849 -0.064222 -0.113835
3.82158 10.10820 4.43512 0.000869 0.123398 0.160578
1.80936 6.87359 1.04184 -0.069602 0.002169 0.066008
6.01505 0.61874 8.54591 0.051126 0.085388 0.002854
0.25561 2.26792 3.60794 0.029797 0.129872 -0.149403
3.75591 5.17943 2.54852 -0.066591 -0.138335 -0.089251
9.84943 6.38380 9.22481 -0.032557 -0.056119 0.069643
1.16927 1.99464 6.63551 0.012901 -0.044072 0.026751
6.07344 1.60205 4.19388 -0.158269 0.120465 0.093358
5.08856 7.51024 4.21346 -0.007184 0.021933 -0.028866
6.51937 5.17219 1.35492 0.030494 -0.106615 -0.032590
1.86716 9.29730 6.76135 -0.064376 0.008849 0.158929
8.61287 -0.08923 3.67347 0.068282 0.017130 -0.044130
2.46211 6.91384 8.36847 0.013811 0.024689 0.053858
7.25753 7.87604 8.12243 0.039717 -0.030982 0.083708
4.72080 0.59415 0.89201 -0.067373 -0.005770 -0.014233
8.79809 1.53903 8.15374 0.030470 0.072208 0.061958
6.33668 3.86440 6.26802 0.007284 0.013522 0.056426
5.00675 6.39610 6.83978 0.014911 -0.061165 -0.037269
9.22992 9.21379 6.60050 0.054611 0.016340 -0.102217
3.90199 2.57475 7.86323 0.217098 0.133175 -0.087111
7.87964 7.27013 2.81310 -0.041053 0.004172 -0.001368
7.13548 4.41978 2.70417 -0.075242 -0.015594 0.021774
9.34754 4.03482 1.38000 0.019544 -0.008855 -0.045587
9.42132 4.82086 9.10610 -0.020018 0.049900 0.040612
8.83105 2.27208 9.62321 0.009369 0.086434 -0.015949
3.62534 3.69090 3.21344 -0.104015 0.007468 -0.011776
1.37999 2.57246 2.46990 0.000092 0.098896 -0.105438
1.52047 0.56335 7.32199 0.014055 -0.077811 0.037644
3.09053 0.98154 3.49846 -0.170678 -0.224076 -0.115979
0.25978 6.72835 0.50006 0.032938 0.017015 0.002408
7.19567 1.46971 7.75882 -0.020767 0.018326 -0.045217
6.43825 9.24230 8.54591 0.022370 0.007252 0.026614
9.50667 3.57581 3.89722 -0.042769 0.001911 0.128219
9.59895 1.02188 3.01478 0.145270 -0.100351 -0.035956
4.89800 5.11141 1.35794 0.018211 0.035235 0.003798
2.29740 5.58880 1.94808 0.021559 0.087054 -0.014136
0.89126 6.49744 8.15779 -0.026803 -0.039136 0.049639
2.80602 6.84901 9.94692 0.064599 -0.008243 0.084030
2.54917 2.81161 6.94717 0.114759 0.063303 0.016399
0.97985 1.97032 5.03272 -0.031714 -0.020729 -0.127339
4.99486 0.79527 5.15229 0.010361 -0.187707 -0.053148
6.69131 2.80375 5.08670 -0.119139 0.046853 -0.004989
4.22115 6.26933 3.63532 0.065646 0.062119 0.074851
4.45670 8.87503 3.58084 -0.031228 0.045509 -0.033339
7.07542 4.32552 0.06543 0.062436 -0.012990 -0.041340
7.12828 6.72408 1.42434 0.072548 -0.026285 0.059935
2.72502 9.46676 5.42061 0.082047 -0.054799 -0.163709
0.47543 8.50001 6.46167 0.010590 0.059405 -0.007752
7.10644 0.47438 3.66688 0.145454 0.080662 -0.005039
8.64587 8.72013 2.81970 -0.019807 -0.030637 -0.068400
2.65495 8.48774 7.92483 0.105275 0.024763 0.022886
3.54053 6.05406 7.49495 0.119310 -0.085518 -0.060976
6.09701 6.73562 8.01450 -0.024977 -0.067288 -0.039692
8.52231 7.35125 9.04905 0.033105 0.024991 -0.095957
5.93475 1.10360 10.10800 -0.001459 0.020727 -0.066114
3.77212 1.92085 1.22003 -0.045773 0.101728 -0.010355
9.21488 10.16928 7.95737 0.051757 -0.046234 0.007155
9.88850 2.40069 7.24000 -0.020654 0.092460 -0.017544
7.76303 4.27868 6.90291 0.016709 0.179474 0.277012
5.58768 5.25181 5.82435 -0.060327 -0.024691 0.072114
3.45386 3.30908 9.24311 -0.057483 -0.018508 0.062806
4.86836 7.66628 5.82422 0.010575 0.072777 0.037820
7.99177 8.16621 6.68036 -0.029129 -0.016986 -0.018959
9.08611 10.05586 5.22777 -0.219302 -0.011879 -0.040040
4.49265 1.00761 7.97929 -0.024934 -0.107046 -0.024185
5.23024 3.32595 7.32341 -0.132850 -0.024626 -0.041406
9.01994 6.13553 3.19280 -0.008017 -0.011521 0.082144
6.67452 7.39492 3.90038 -0.015325 -0.032904 0.065142
3.84376 9.56565 0.31083 -0.099410 0.032860 -0.197941
4.09335 3.36521 9.97757 -0.096673 -0.052520 -0.010733
8.55089 3.82073 6.57052 0.236894 -0.018927 0.023150
3.46306 9.55607 9.62067 0.030205 -0.032386 0.091715
1.90905 8.11658 1.82232 0.000078 -0.031709 0.004093
5.37864 0.10275 2.08882 0.011527 -0.075474 0.034398
5.52743 2.18534 2.96901 -0.059752 0.036334 0.141792
-----------------------------------------------------------------------------------
total drift: 0.056140 -0.011695 -0.001421
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.6750541548 eV
energy without entropy= -580.7548596284 energy(sigma->0) = -580.70165598
d Force = 0.3868284E-01[ 0.172E-01, 0.602E-01] d Energy = 0.3869996E-01-0.171E-04
d Force = 0.1069428E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1069476E+02-0.480E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.038700 1 .order -0.038683 -0.060192 -0.017174
(g-gl).g = 0.147E+00 g.g = 0.143E+00 gl.gl = 0.196E+00
g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho = 0.116E-02
gamma = 0.74814
trial = 0.41735
opt step = 0.58397 (harmonic = 0.58397) maximal distance =0.02511780
next E = -580.678465 (d E = -0.04211)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.3482783E-03 (-0.2450624E+00)
number of electron 389.9999952 magnetization
augmentation part 27.8472418 magnetization
free energy = -0.580674715240E+03 energy without entropy= -0.580752335974E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.4510856E-02 (-0.5372401E-02)
number of electron 389.9999951 magnetization
augmentation part 27.8507839 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
0.8511
free energy = -0.580679226095E+03 energy without entropy= -0.580757536980E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.4666553E-03 (-0.2198053E-03)
number of electron 389.9999952 magnetization
augmentation part 27.8483742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9008
0.9008 0.9008
free energy = -0.580678759440E+03 energy without entropy= -0.580755658274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 4) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1902483E-03 (-0.1179048E-03)
number of electron 389.9999951 magnetization
augmentation part 27.8494756 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
1.9820 0.9625 0.4810
free energy = -0.580678569192E+03 energy without entropy= -0.580755924684E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 5) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.1071576E-03 (-0.5279778E-04)
number of electron 389.9999951 magnetization
augmentation part 27.8484938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1328
2.0655 0.9921 0.9921 0.4816
free energy = -0.580678462034E+03 energy without entropy= -0.580754821274E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1949571E-05 (-0.1541347E-04)
number of electron 389.9999952 magnetization
augmentation part 27.8486628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0813
2.1990 1.0880 1.0880 0.5015 0.5299
free energy = -0.580678460085E+03 energy without entropy= -0.580754396703E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 24( 7) ---------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.9212083E-05 (-0.2194400E-05)
number of electron 389.9999952 magnetization
augmentation part 27.8486628 magnetization
free energy = -0.580678450872E+03 energy without entropy= -0.580754159727E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8268 2 -87.8089 3 -87.7818 4 -87.7795 5 -87.2299
6 -87.9756 7 -87.8890 8 -87.8825 9 -87.8568 10 -88.0724
11 -87.2676 12 -87.7927 13 -87.9450 14 -87.7450 15 -87.8983
16 -87.7770 17 -88.0548 18 -86.9047 19 -88.2655 20 -87.4214
21 -87.7828 22 -87.8792 23 -87.7278 24 -88.1035 25 -73.5711
26 -73.5884 27 -73.4152 28 -73.8431 29 -73.7169 30 -73.4861
31 -73.7158 32 -73.7124 33 -73.5054 34 -73.7252 35 -73.7322
36 -73.8450 37 -73.6937 38 -73.9081 39 -73.5871 40 -73.5732
41 -73.4340 42 -73.7373 43 -73.8408 44 -73.5498 45 -73.6625
46 -73.7943 47 -73.6233 48 -73.6139 49 -73.6981 50 -73.8785
51 -73.6230 52 -73.6606 53 -73.9438 54 -73.8116 55 -73.7660
56 -73.6818 57 -73.7217 58 -73.3332 59 -73.5264 60 -73.7813
61 -73.9997 62 -73.0521 63 -73.3932 64 -73.3077 65 -73.5466
66 -73.6437 67 -73.8142 68 -73.5871 69 -73.4628 70 -73.6832
71 -73.7121 72 -73.0696 73 -37.2465 74 -37.3055 75 -37.1118
76 -33.4564 77 -33.5361 78 -33.6940
E-fermi : 0.2536 XC(G=0): -8.4216 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5426 2.00000
2 -19.3150 2.00000
3 -19.1536 2.00000
4 -19.0820 2.00000
5 -18.9666 2.00000
6 -18.9560 2.00000
7 -18.8351 2.00000
8 -18.8033 2.00000
9 -18.7225 2.00000
10 -18.6390 2.00000
11 -18.6066 2.00000
12 -18.5132 2.00000
13 -18.4198 2.00000
14 -18.3062 2.00000
15 -18.2544 2.00000
16 -18.2087 2.00000
17 -18.0637 2.00000
18 -17.9831 2.00000
19 -17.9558 2.00000
20 -17.8765 2.00000
21 -17.7573 2.00000
22 -17.7519 2.00000
23 -17.6576 2.00000
24 -17.6325 2.00000
25 -17.6181 2.00000
26 -17.5503 2.00000
27 -17.5406 2.00000
28 -17.5235 2.00000
29 -17.4945 2.00000
30 -17.4780 2.00000
31 -17.4532 2.00000
32 -17.4252 2.00000
33 -17.3944 2.00000
34 -17.3861 2.00000
35 -17.3663 2.00000
36 -17.3500 2.00000
37 -17.3314 2.00000
38 -17.3261 2.00000
39 -17.2890 2.00000
40 -17.2543 2.00000
41 -17.2444 2.00000
42 -17.2282 2.00000
43 -17.2245 2.00000
44 -17.1832 2.00000
45 -17.1783 2.00000
46 -17.1356 2.00000
47 -17.1039 2.00000
48 -16.9655 2.00000
49 -8.7948 2.00000
50 -8.7022 2.00000
51 -8.4884 2.00000
52 -8.3724 2.00000
53 -8.1184 2.00000
54 -7.9534 2.00000
55 -7.8911 2.00000
56 -7.7977 2.00000
57 -7.6167 2.00000
58 -7.4643 2.00000
59 -7.3583 2.00000
60 -7.1976 2.00000
61 -7.1221 2.00000
62 -6.9933 2.00000
63 -6.8115 2.00000
64 -6.7233 2.00000
65 -6.6680 2.00000
66 -6.5335 2.00000
67 -6.2802 2.00000
68 -6.2289 2.00000
69 -6.0369 2.00000
70 -5.9808 2.00000
71 -5.8417 2.00000
72 -5.5949 2.00000
73 -5.5657 2.00000
74 -5.5030 2.00000
75 -5.4718 2.00000
76 -5.4267 2.00000
77 -5.3864 2.00000
78 -5.3044 2.00000
79 -5.2405 2.00000
80 -5.2342 2.00000
81 -5.1699 2.00000
82 -5.1313 2.00000
83 -5.0858 2.00000
84 -5.0467 2.00000
85 -4.9755 2.00000
86 -4.9642 2.00000
87 -4.9401 2.00000
88 -4.9023 2.00000
89 -4.8528 2.00000
90 -4.8374 2.00000
91 -4.7843 2.00000
92 -4.7207 2.00000
93 -4.6712 2.00000
94 -4.6336 2.00000
95 -4.5422 2.00000
96 -4.4922 2.00000
97 -4.2612 2.00000
98 -4.0862 2.00000
99 -3.9039 2.00000
100 -3.7736 2.00000
101 -3.6771 2.00000
102 -3.5611 2.00000
103 -3.4418 2.00000
104 -3.3704 2.00000
105 -3.3000 2.00000
106 -3.2238 2.00000
107 -3.1422 2.00000
108 -3.1209 2.00000
109 -3.0900 2.00000
110 -3.0208 2.00000
111 -2.9969 2.00000
112 -2.9016 2.00000
113 -2.8444 2.00000
114 -2.7871 2.00000
115 -2.7501 2.00000
116 -2.6861 2.00000
117 -2.6685 2.00000
118 -2.6067 2.00000
119 -2.5516 2.00000
120 -2.5164 2.00000
121 -2.5049 2.00000
122 -2.4653 2.00000
123 -2.4280 2.00000
124 -2.3927 2.00000
125 -2.3706 2.00000
126 -2.3078 2.00000
127 -2.2738 2.00000
128 -2.2646 2.00000
129 -2.1795 2.00000
130 -2.1360 2.00000
131 -2.1282 2.00000
132 -2.0912 2.00000
133 -2.0566 2.00000
134 -1.9702 2.00000
135 -1.9423 2.00000
136 -1.9168 2.00000
137 -1.8846 2.00000
138 -1.8444 2.00000
139 -1.8025 2.00000
140 -1.7954 2.00000
141 -1.7748 2.00000
142 -1.7231 2.00000
143 -1.7050 2.00000
144 -1.6765 2.00000
145 -1.5988 2.00000
146 -1.5854 2.00000
147 -1.5604 2.00000
148 -1.5137 2.00000
149 -1.4901 2.00000
150 -1.4704 2.00000
151 -1.4463 2.00000
152 -1.4094 2.00000
153 -1.3707 2.00000
154 -1.3561 2.00000
155 -1.3429 2.00000
156 -1.2857 2.00000
157 -1.2370 2.00000
158 -1.2176 2.00000
159 -1.1821 2.00000
160 -1.1544 2.00000
161 -1.0854 2.00000
162 -1.0563 2.00000
163 -1.0272 2.00000
164 -1.0153 2.00000
165 -0.9826 2.00000
166 -0.9554 2.00000
167 -0.9485 2.00000
168 -0.8983 2.00000
169 -0.8806 2.00000
170 -0.8671 2.00000
171 -0.8223 2.00000
172 -0.7762 2.00000
173 -0.7583 2.00000
174 -0.7105 2.00000
175 -0.7035 2.00000
176 -0.6381 2.00000
177 -0.6058 2.00000
178 -0.5728 2.00000
179 -0.5423 2.00000
180 -0.5100 2.00000
181 -0.4963 2.00000
182 -0.4919 2.00000
183 -0.4370 2.00001
184 -0.4193 2.00002
185 -0.3850 2.00006
186 -0.3719 2.00009
187 -0.2892 2.00085
188 -0.2574 2.00181
189 -0.1466 2.01594
190 -0.1056 2.02919
191 -0.0729 2.04316
192 -0.0245 2.06425
193 -0.0004 2.07032
194 0.1066 1.94294
195 0.1376 1.82134
196 5.4849 -0.00000
197 6.7604 0.00000
198 7.0059 0.00000
199 7.0664 0.00000
200 7.2912 0.00000
201 7.4821 0.00000
202 7.5363 0.00000
203 7.6522 0.00000
204 7.7796 0.00000
205 7.9027 0.00000
206 8.0347 0.00000
207 8.1125 0.00000
208 8.1473 0.00000
209 8.2759 0.00000
210 8.3621 0.00000
211 8.3984 0.00000
212 8.4712 0.00000
213 8.5100 0.00000
214 8.5394 0.00000
215 8.6171 0.00000
216 8.6732 0.00000
217 8.7244 0.00000
218 8.8011 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
18.921 26.401 0.002 0.005 0.003 0.003 0.008 0.006
26.401 36.844 0.002 0.006 0.004 0.004 0.012 0.008
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0.005 0.006 -0.001 4.242 0.000 -0.001 7.909 0.001
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0.003 0.004 7.907 -0.001 -0.001 14.752 -0.003 -0.002
0.008 0.012 -0.001 7.909 0.001 -0.003 14.756 0.001
0.006 0.008 -0.001 0.001 7.907 -0.002 0.001 14.754
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 486.74247 486.74247 486.74247
Ewald -3253.02644 -3708.62788 -4946.44390 -139.15378 -683.59772 -670.82151
Hartree 4118.01543 4040.46943 3192.27489 -71.65410 -695.47781 -423.31379
E(xc) -1812.43726 -1812.98326 -1812.85718 -0.12426 -0.12826 -0.06194
Local -6544.17335 -6057.58598 -3964.41175 202.87978 1400.36356 1089.00829
n-local -415.43939 -429.84155 -445.29908 -2.94597 10.37063 -5.85436
augment 209.74948 213.49070 214.43931 0.87196 -2.45030 0.39166
Kinetic 7186.02436 7251.00662 7271.67780 14.31963 -42.21875 11.70551
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -24.5446977 -17.3294561 -3.8774474 4.1932577 -13.1386359 1.0538600
in kB -36.9512512 -26.0889377 -5.8373720 6.3128142 -19.7797929 1.5865523
external PRESSURE = -22.9591870 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.792E+02 0.101E+02 0.345E+02 0.865E+02 -.139E+02 -.372E+02 -.699E+01 0.376E+01 0.275E+01 0.265E-02 0.108E-02 0.763E-03
0.443E+02 0.326E+01 0.460E+02 -.474E+02 -.362E+01 -.531E+02 0.321E+01 0.324E+00 0.736E+01 -.191E-02 -.301E-02 -.202E-02
0.108E+02 -.333E+02 -.201E+02 -.106E+02 0.361E+02 0.219E+02 -.251E+00 -.288E+01 -.176E+01 -.133E-02 -.158E-02 -.685E-04
-.182E+02 0.163E+02 0.186E+01 0.198E+02 -.177E+02 0.955E+00 -.165E+01 0.130E+01 -.279E+01 0.954E-03 -.273E-02 0.955E-03
-.452E+01 -.805E+01 0.271E+02 0.337E+01 0.951E+01 -.298E+02 0.111E+01 -.145E+01 0.282E+01 0.592E-03 0.515E-03 0.162E-03
-----------------------------------------------------------------------------------------------
-.162E+02 -.165E+01 0.182E+02 0.224E-12 -.426E-13 0.359E-12 0.162E+02 0.165E+01 -.182E+02 0.285E-01 -.197E-01 -.960E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.78003 4.54828 2.82353 0.023170 -0.115220 0.062305
8.64942 3.82747 10.12537 -0.014669 -0.089191 -0.088451
2.98012 2.31329 2.59075 -0.088522 -0.031254 -0.163567
3.81974 10.10812 4.43241 -0.028834 0.155448 0.179059
1.80927 6.87355 1.04265 -0.062836 0.007768 0.068113
6.01646 0.61905 8.54654 0.024940 0.126889 -0.028453
0.25589 2.26762 3.60805 0.025706 0.152288 -0.163041
3.75642 5.18011 2.54773 -0.075882 -0.189223 -0.061562
9.84996 6.38423 9.22500 -0.062667 -0.085029 0.098137
1.16938 1.99454 6.63567 0.032099 -0.009254 -0.028134
6.07003 1.60296 4.19388 -0.072485 0.185957 0.082191
5.08754 7.51015 4.21302 0.033754 0.019020 -0.037779
6.51952 5.17123 1.35550 0.046774 -0.117729 -0.048406
1.86858 9.29672 6.76106 -0.047991 0.052420 0.259398
8.61460 -0.08869 3.67326 0.015545 0.054171 -0.115340
2.46257 6.91377 8.36924 0.055056 0.018433 0.055809
7.25774 7.87758 8.12311 -0.011852 -0.051206 0.085752
4.72022 0.59188 0.89088 -0.016016 0.112329 0.065006
8.79899 1.54000 8.15293 0.002450 0.091550 0.088599
6.33855 3.86525 6.26832 0.028488 -0.022213 0.089928
5.00749 6.39603 6.83920 0.032736 -0.106717 -0.019526
9.23163 9.21283 6.60068 -0.010399 0.015087 -0.076256
3.90175 2.57390 7.86307 0.252400 0.172415 -0.082316
7.88029 7.26815 2.81433 -0.023467 0.018904 -0.006958
7.13519 4.41818 2.70385 -0.085885 -0.015990 0.024071
9.34704 4.03392 1.37966 0.035335 -0.011278 -0.051973
9.42093 4.82033 9.10671 0.012275 0.110949 0.023435
8.83147 2.27204 9.62308 0.010990 0.089726 -0.019981
3.62422 3.69198 3.21415 -0.115241 -0.018922 -0.026816
1.37779 2.57257 2.46770 0.071080 0.108208 -0.095495
1.52023 0.56474 7.32081 0.038323 -0.200416 0.046864
3.08367 0.97881 3.49446 -0.118340 -0.268616 -0.064025
0.25960 6.72927 0.50118 0.020350 0.008010 -0.019344
7.19673 1.46992 7.75880 -0.028842 0.022811 -0.047027
6.43825 9.24385 8.54591 0.041489 -0.040774 0.030418
9.50445 3.57428 3.89771 -0.030052 -0.005383 0.117038
9.60067 1.02219 3.01244 0.130716 -0.144714 -0.011628
4.89901 5.11152 1.35913 0.001500 0.033567 -0.019284
2.29809 5.58938 1.94928 -0.002071 0.098276 -0.034366
0.89233 6.49716 8.15948 -0.044148 -0.044031 0.034753
2.80605 6.84924 9.94779 0.064502 -0.012177 0.087427
2.54906 2.81164 6.94584 0.139783 0.068993 0.030415
0.98113 1.96992 5.03214 -0.039580 -0.018404 -0.113689
4.99168 0.79714 5.15292 -0.004271 -0.217174 -0.091932
6.69410 2.80532 5.08705 -0.158245 -0.026725 -0.048726
4.22242 6.26775 3.63523 0.074132 0.099158 0.096346
4.45633 8.87505 3.58023 -0.035552 0.035880 -0.028036
7.07589 4.32590 0.06554 0.055375 -0.020290 -0.046457
7.12970 6.72193 1.42399 0.086652 0.002902 0.089738
2.72460 9.46639 5.42144 0.129861 -0.043976 -0.232203
0.47765 8.49703 6.46533 -0.055269 0.081458 -0.023793
7.10935 0.48154 3.66028 0.115882 0.085675 0.042777
8.64593 8.71935 2.82205 -0.017839 -0.057338 -0.081046
2.65750 8.48744 7.92638 0.073231 0.065481 -0.015017
3.54062 6.05413 7.49493 0.131101 -0.082326 -0.068037
6.09700 6.73673 8.01551 -0.038673 -0.071330 -0.059410
8.52218 7.35147 9.04813 0.067719 0.016994 -0.080181
5.93348 1.10324 10.10744 0.015036 0.030816 -0.051741
3.77270 1.92152 1.21866 -0.042489 0.092747 0.019697
9.21496 10.17120 7.95811 0.071394 -0.138610 -0.052840
9.89010 2.39946 7.23998 -0.045223 0.126553 -0.018058
7.76458 4.27933 6.90677 -0.052008 0.194694 0.276811
5.58790 5.24981 5.82318 -0.080673 0.056536 0.093079
3.45058 3.30841 9.24338 0.048847 -0.023315 0.132491
4.87030 7.66565 5.82377 -0.005803 0.086080 0.035480
7.98876 8.16615 6.68012 0.075665 0.052145 -0.047315
9.08693 10.05436 5.22632 -0.196817 -0.035667 0.040555
4.49422 1.00695 7.97743 -0.033868 -0.091681 -0.018577
5.23104 3.32739 7.32378 -0.169506 -0.052959 -0.016201
9.02082 6.13219 3.19431 -0.038066 0.043353 0.070875
6.67469 7.39747 3.90046 -0.035126 -0.050068 0.059561
3.84412 9.56726 0.31158 -0.238311 -0.068928 -0.420462
4.09200 3.36469 9.98036 -0.190661 -0.069773 -0.120865
8.55305 3.82448 6.57441 0.268099 -0.040202 0.001673
3.46158 9.55558 9.61791 0.099953 -0.030674 0.260677
1.90888 8.11661 1.82296 0.000706 -0.030350 0.005029
5.37850 0.09994 2.08771 0.003652 -0.062590 0.022206
5.51793 2.18835 2.97126 -0.038588 0.018027 0.168602
-----------------------------------------------------------------------------------
total drift: 0.047025 -0.011605 -0.013783
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.6784508724 eV
energy without entropy= -580.7541597268 energy(sigma->0) = -580.70368716
d Force = 0.3410874E-02[-0.343E-04, 0.686E-02] d Energy = 0.3396718E-02 0.142E-04
d Force = 0.4252744E+01[ 0.425E+01, 0.426E+01] d Ewald = 0.4252776E+01-0.322E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.9150567E-02 (-0.1188638E+01)
number of electron 389.9999986 magnetization
augmentation part 27.8413030 magnetization
free energy = -0.580687610652E+03 energy without entropy= -0.580760248875E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2189667E-01 (-0.2592166E-01)
number of electron 389.9999986 magnetization
augmentation part 27.8477720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
0.8621
free energy = -0.580709507322E+03 energy without entropy= -0.580784316761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1923198E-02 (-0.6646346E-03)
number of electron 389.9999986 magnetization
augmentation part 27.8435634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1744
1.1744 1.1744
free energy = -0.580707584123E+03 energy without entropy= -0.580782256241E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 4) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.7647830E-03 (-0.5446123E-03)
number of electron 389.9999986 magnetization
augmentation part 27.8447565 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
1.9576 0.9810 0.5277
free energy = -0.580706819340E+03 energy without entropy= -0.580783841270E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 5) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2304382E-03 (-0.2714743E-03)
number of electron 389.9999986 magnetization
augmentation part 27.8424423 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0705
2.1284 0.8321 0.8321 0.4892
free energy = -0.580706588902E+03 energy without entropy= -0.580782892469E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 6) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2833050E-04 (-0.3738328E-04)
number of electron 389.9999986 magnetization
augmentation part 27.8429842 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0764
2.2525 0.9664 0.9664 0.7191 0.4777
free energy = -0.580706560572E+03 energy without entropy= -0.580783382037E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 7) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1949101E-04 (-0.1428169E-04)
number of electron 389.9999986 magnetization
augmentation part 27.8431254 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1355
2.4034 1.1739 1.1739 0.7872 0.7872 0.4873
free energy = -0.580706541081E+03 energy without entropy= -0.580783834404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 8) ---------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.1593510E-04 (-0.1609284E-05)
number of electron 389.9999986 magnetization
augmentation part 27.8432415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2275
2.6431 1.7487 1.0761 0.9506 0.9506 0.4919 0.7313
free energy = -0.580706525145E+03 energy without entropy= -0.580784164276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 9) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.1576572E-04 (-0.2179273E-05)
number of electron 389.9999986 magnetization
augmentation part 27.8433752 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2437
2.7728 1.9275 1.0461 1.0461 0.4911 0.9601 0.8529 0.8529
free energy = -0.580706509380E+03 energy without entropy= -0.580784788587E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 25( 10) ---------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) : 0.7853028E-05 (-0.2784927E-05)
number of electron 389.9999986 magnetization
augmentation part 27.8433752 magnetization
free energy = -0.580706501527E+03 energy without entropy= -0.580785359496E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8354 2 -87.8240 3 -87.8129 4 -87.7515 5 -87.2252
6 -87.9648 7 -87.8938 8 -87.8904 9 -87.8580 10 -88.1000
11 -87.3013 12 -87.7438 13 -87.9474 14 -87.7573 15 -87.8769
16 -87.7853 17 -88.0300 18 -86.9388 19 -88.2882 20 -87.4602
21 -87.7517 22 -87.8740 23 -87.7381 24 -88.0819 25 -73.5814
26 -73.6075 27 -73.4318 28 -73.8923 29 -73.7371 30 -73.4972
31 -73.7446 32 -73.7071 33 -73.5108 34 -73.7428 35 -73.7100
36 -73.8654 37 -73.6726 38 -73.9208 39 -73.6041 40 -73.5631
41 -73.4229 42 -73.7343 43 -73.8350 44 -73.5911 45 -73.6943
46 -73.7578 47 -73.5778 48 -73.6318 49 -73.6820 50 -73.8441
51 -73.6244 52 -73.6213 53 -73.9142 54 -73.8142 55 -73.7425
56 -73.6477 57 -73.7155 58 -73.3548 59 -73.5632 60 -73.7577
61 -74.0364 62 -73.0805 63 -73.3958 64 -73.3205 65 -73.4945
66 -73.5873 67 -73.8014 68 -73.5769 69 -73.5031 70 -73.6609
71 -73.6703 72 -73.0759 73 -37.2726 74 -37.2314 75 -37.2145
76 -33.4528 77 -33.5545 78 -33.7323
E-fermi : 0.2409 XC(G=0): -8.4227 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5369 2.00000
2 -19.3134 2.00000
3 -19.1435 2.00000
4 -19.0718 2.00000
5 -18.9624 2.00000
6 -18.9435 2.00000
7 -18.8309 2.00000
8 -18.7980 2.00000
9 -18.7240 2.00000
10 -18.6314 2.00000
11 -18.6028 2.00000
12 -18.5086 2.00000
13 -18.4163 2.00000
14 -18.2954 2.00000
15 -18.2632 2.00000
16 -18.2027 2.00000
17 -18.0537 2.00000
18 -17.9801 2.00000
19 -17.9635 2.00000
20 -17.8712 2.00000
21 -17.7622 2.00000
22 -17.7497 2.00000
23 -17.6518 2.00000
24 -17.6378 2.00000
25 -17.6134 2.00000
26 -17.5541 2.00000
27 -17.5323 2.00000
28 -17.5136 2.00000
29 -17.4866 2.00000
30 -17.4629 2.00000
31 -17.4314 2.00000
32 -17.4201 2.00000
33 -17.3872 2.00000
34 -17.3783 2.00000
35 -17.3485 2.00000
36 -17.3389 2.00000
37 -17.3348 2.00000
38 -17.3217 2.00000
39 -17.2745 2.00000
40 -17.2609 2.00000
41 -17.2537 2.00000
42 -17.2318 2.00000
43 -17.2272 2.00000
44 -17.1913 2.00000
45 -17.1763 2.00000
46 -17.1440 2.00000
47 -17.1128 2.00000
48 -16.9778 2.00000
49 -8.7753 2.00000
50 -8.7029 2.00000
51 -8.4759 2.00000
52 -8.3689 2.00000
53 -8.1126 2.00000
54 -7.9585 2.00000
55 -7.8914 2.00000
56 -7.7928 2.00000
57 -7.6146 2.00000
58 -7.4648 2.00000
59 -7.3612 2.00000
60 -7.1912 2.00000
61 -7.1222 2.00000
62 -6.9917 2.00000
63 -6.8161 2.00000
64 -6.7239 2.00000
65 -6.6573 2.00000
66 -6.5220 2.00000
67 -6.2840 2.00000
68 -6.2239 2.00000
69 -6.0451 2.00000
70 -5.9664 2.00000
71 -5.8320 2.00000
72 -5.5938 2.00000
73 -5.5558 2.00000
74 -5.5079 2.00000
75 -5.4745 2.00000
76 -5.4228 2.00000
77 -5.3867 2.00000
78 -5.3055 2.00000
79 -5.2410 2.00000
80 -5.2244 2.00000
81 -5.1677 2.00000
82 -5.1144 2.00000
83 -5.0859 2.00000
84 -5.0448 2.00000
85 -4.9750 2.00000
86 -4.9714 2.00000
87 -4.9376 2.00000
88 -4.8994 2.00000
89 -4.8486 2.00000
90 -4.8243 2.00000
91 -4.7767 2.00000
92 -4.7237 2.00000
93 -4.6729 2.00000
94 -4.6307 2.00000
95 -4.5414 2.00000
96 -4.4975 2.00000
97 -4.2636 2.00000
98 -4.0930 2.00000
99 -3.8998 2.00000
100 -3.7659 2.00000
101 -3.6718 2.00000
102 -3.5533 2.00000
103 -3.4382 2.00000
104 -3.3640 2.00000
105 -3.2941 2.00000
106 -3.2254 2.00000
107 -3.1497 2.00000
108 -3.1130 2.00000
109 -3.0788 2.00000
110 -3.0229 2.00000
111 -2.9859 2.00000
112 -2.9029 2.00000
113 -2.8451 2.00000
114 -2.7828 2.00000
115 -2.7523 2.00000
116 -2.6895 2.00000
117 -2.6684 2.00000
118 -2.6132 2.00000
119 -2.5530 2.00000
120 -2.5272 2.00000
121 -2.5034 2.00000
122 -2.4592 2.00000
123 -2.4202 2.00000
124 -2.3961 2.00000
125 -2.3690 2.00000
126 -2.3047 2.00000
127 -2.2698 2.00000
128 -2.2654 2.00000
129 -2.1740 2.00000
130 -2.1320 2.00000
131 -2.1189 2.00000
132 -2.0913 2.00000
133 -2.0532 2.00000
134 -1.9639 2.00000
135 -1.9435 2.00000
136 -1.9145 2.00000
137 -1.8732 2.00000
138 -1.8323 2.00000
139 -1.8088 2.00000
140 -1.7965 2.00000
141 -1.7681 2.00000
142 -1.7253 2.00000
143 -1.6962 2.00000
144 -1.6677 2.00000
145 -1.5926 2.00000
146 -1.5851 2.00000
147 -1.5553 2.00000
148 -1.5194 2.00000
149 -1.4852 2.00000
150 -1.4720 2.00000
151 -1.4393 2.00000
152 -1.4096 2.00000
153 -1.3645 2.00000
154 -1.3413 2.00000
155 -1.3338 2.00000
156 -1.2859 2.00000
157 -1.2410 2.00000
158 -1.2132 2.00000
159 -1.1794 2.00000
160 -1.1460 2.00000
161 -1.0786 2.00000
162 -1.0507 2.00000
163 -1.0236 2.00000
164 -1.0153 2.00000
165 -0.9792 2.00000
166 -0.9556 2.00000
167 -0.9537 2.00000
168 -0.9043 2.00000
169 -0.8735 2.00000
170 -0.8649 2.00000
171 -0.8175 2.00000
172 -0.7819 2.00000
173 -0.7584 2.00000
174 -0.7136 2.00000
175 -0.7015 2.00000
176 -0.6314 2.00000
177 -0.6058 2.00000
178 -0.5741 2.00000
179 -0.5388 2.00000
180 -0.5151 2.00000
181 -0.5023 2.00000
182 -0.4917 2.00000
183 -0.4379 2.00002
184 -0.4213 2.00003
185 -0.3851 2.00009
186 -0.3658 2.00015
187 -0.2869 2.00122
188 -0.2548 2.00255
189 -0.1425 2.02071
190 -0.1055 2.03435
191 -0.0716 2.04962
192 -0.0386 2.06372
193 -0.0117 2.07049
194 0.0957 1.93705
195 0.1257 1.81782
196 5.4830 -0.00000
197 6.7626 0.00000
198 7.0063 0.00000
199 7.0622 0.00000
200 7.2892 0.00000
201 7.4753 0.00000
202 7.5373 0.00000
203 7.6486 0.00000
204 7.7752 0.00000
205 7.9024 0.00000
206 8.0273 0.00000
207 8.0933 0.00000
208 8.1444 0.00000
209 8.2813 0.00000
210 8.3530 0.00000
211 8.3904 0.00000
212 8.4771 0.00000
213 8.5104 0.00000
214 8.5453 0.00000
215 8.6188 0.00000
216 8.6692 0.00000
217 8.7262 0.00000
218 8.7983 0.00000
219 8.8836 0.00000
220 8.9288 0.00000
221 8.9860 0.00000
222 9.0451 0.00000
223 9.1051 0.00000
224 9.1571 0.00000
225 9.1912 0.00000
226 9.2302 0.00000
227 9.2584 0.00000
228 9.3468 0.00000
229 9.3967 0.00000
230 9.4654 0.00000
231 9.4818 0.00000
232 9.5235 0.00000
233 9.5753 0.00000
234 9.6135 0.00000
235 9.6847 0.00000
236 9.7094 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.4687 2.00000
2 -19.3826 2.00000
3 -19.1956 2.00000
4 -19.0400 2.00000
5 -18.9891 2.00000
6 -18.9382 2.00000
7 -18.8575 2.00000
8 -18.7979 2.00000
9 -18.7157 2.00000
10 -18.5873 2.00000
11 -18.5510 2.00000
12 -18.5183 2.00000
13 -18.4005 2.00000
14 -18.3303 2.00000
15 -18.2264 2.00000
16 -18.1652 2.00000
17 -18.0780 2.00000
18 -18.0020 2.00000
19 -17.9343 2.00000
20 -17.8449 2.00000
21 -17.8197 2.00000
22 -17.7697 2.00000
23 -17.6614 2.00000
24 -17.6471 2.00000
25 -17.6024 2.00000
26 -17.5809 2.00000
27 -17.5311 2.00000
28 -17.5150 2.00000
29 -17.4898 2.00000
30 -17.4623 2.00000
31 -17.4425 2.00000
32 -17.4112 2.00000
33 -17.3847 2.00000
34 -17.3697 2.00000
35 -17.3498 2.00000
36 -17.3433 2.00000
37 -17.3255 2.00000
38 -17.3070 2.00000
39 -17.2746 2.00000
40 -17.2549 2.00000
41 -17.2513 2.00000
42 -17.2508 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
18.922 26.402 0.001 0.004 0.003 0.002 0.008 0.006
26.402 36.846 0.002 0.006 0.004 0.003 0.011 0.008
0.001 0.002 4.241 -0.001 -0.001 7.907 -0.001 -0.001
0.004 0.006 -0.001 4.242 0.000 -0.001 7.909 0.001
0.003 0.004 -0.001 0.000 4.241 -0.001 0.001 7.908
0.002 0.003 7.907 -0.001 -0.001 14.752 -0.003 -0.002
0.008 0.011 -0.001 7.909 0.001 -0.003 14.756 0.001
0.006 0.008 -0.001 0.001 7.908 -0.002 0.001 14.754
total augmentation occupancy for first ion, spin component: 1
12.915 -6.822 -0.260 -0.194 0.061 0.103 0.084 -0.015
-6.822 3.758 0.161 0.094 -0.058 -0.060 -0.044 0.012
-0.260 0.161 6.142 0.170 -0.594 -2.014 -0.065 0.221
-0.194 0.094 0.170 5.944 0.356 -0.065 -1.955 -0.128
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0.084 -0.044 -0.065 -1.955 -0.127 0.025 0.664 0.048
-0.015 0.012 0.221 -0.128 -1.887 -0.084 0.048 0.640
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3257.03158 -3719.45058 -4942.13161 -136.31931 -685.30011 -666.42971
Hartree 4114.41323 4033.99525 3192.59168 -70.39261 -694.92674 -421.41790
E(xc) -1812.27840 -1812.82442 -1812.68865 -0.13331 -0.12028 -0.06546
Local -6536.68172 -6040.84956 -3968.24866 199.20229 1401.27558 1083.12823
n-local -415.50788 -430.11011 -445.49729 -2.87235 10.16801 -5.77064
augment 209.73622 213.50524 214.38298 0.85366 -2.43848 0.37314
Kinetic 7185.25939 7250.72938 7270.50977 14.23168 -42.19472 11.57825
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.3482752 -18.2623232 -4.3393172 4.5700555 -13.5367406 1.3959160
in kB -38.1610113 -27.4933389 -6.5327022 6.8800712 -20.3791267 2.1015066
external PRESSURE = -24.0623508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
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)
-----------------------------------------------------------------------------------
8.77907 4.54222 2.82230 -0.014872 0.003940 0.094920
8.64926 3.82522 10.12334 -0.001596 0.029035 -0.035026
2.97792 2.31273 2.58608 -0.131528 -0.081177 -0.017335
3.81569 10.11137 4.43125 -0.028913 -0.029154 0.039228
1.80774 6.87366 1.04564 -0.020266 0.062221 -0.000260
6.01963 0.62240 8.54711 -0.039551 -0.002042 -0.114841
0.25698 2.27036 3.60470 -0.008559 0.033252 -0.128765
3.75572 5.17725 2.54491 0.009979 0.021965 0.110978
9.84959 6.38319 9.22749 -0.043728 0.005579 0.074576
1.17029 1.99414 6.63537 0.118714 0.012570 -0.126153
6.06212 1.60869 4.19567 0.152158 -0.018335 -0.000576
5.08636 7.51040 4.21138 0.066640 0.109488 0.026417
6.52081 5.16690 1.35552 0.050133 -0.008037 -0.038122
1.87017 9.29677 6.76616 0.093317 -0.032012 0.007717
8.61815 -0.08650 3.67035 -0.058969 0.008525 -0.127093
2.46464 6.91404 8.37187 0.107361 -0.044335 0.018965
7.25788 7.87934 8.12623 -0.052058 -0.066922 -0.059765
4.71878 0.59009 0.89018 -0.060747 0.081345 0.009990
8.80071 1.54379 8.15336 -0.015628 -0.084980 0.021410
6.34266 3.86635 6.27083 0.029871 0.001173 0.124584
5.00958 6.39359 6.83770 0.022407 0.036684 -0.011338
9.23459 9.21136 6.59936 -0.151190 -0.028325 -0.020104
3.90679 2.57608 7.86100 0.022282 0.061323 0.070811
7.88098 7.26489 2.81648 -0.021115 0.032914 0.043812
7.13277 4.41484 2.70379 -0.034395 -0.054436 0.039771
9.34688 4.03200 1.37789 0.036148 -0.025643 -0.026129
9.42048 4.82177 9.10836 0.007346 0.046869 0.021070
8.83250 2.27393 9.62240 0.018840 0.018356 -0.027635
3.61963 3.69357 3.21488 -0.138826 -0.149812 -0.042607
1.37523 2.57513 2.46152 0.111880 0.138374 -0.097098
1.52063 0.56297 7.31963 0.021844 -0.072541 0.072000
3.06831 0.96790 3.48562 -0.058907 -0.096409 -0.135596
0.25970 6.73116 0.50285 -0.015474 -0.009555 -0.023210
7.19809 1.47083 7.75773 0.019171 0.075200 -0.046688
6.43916 9.24584 8.54657 0.042352 -0.017776 0.054784
9.49965 3.57132 3.90117 -0.000677 -0.031106 0.086336
9.60670 1.01962 3.00784 0.186818 -0.091530 0.006338
4.90093 5.11244 1.36093 -0.018076 0.003173 -0.061659
2.29933 5.59260 1.95076 -0.025171 0.041782 -0.021208
0.89336 6.49568 8.16341 0.006653 -0.027593 0.031966
2.80751 6.84940 9.95130 0.041556 -0.014103 0.066479
2.55188 2.81319 6.94404 0.094628 0.013882 0.031413
0.98265 1.96876 5.02861 -0.033853 0.001878 -0.016203
4.98566 0.79589 5.15210 0.108046 -0.097103 -0.097839
6.69586 2.80766 5.08664 -0.174225 0.003210 0.021761
4.22640 6.26695 3.63717 -0.037099 -0.084654 -0.059806
4.45488 8.87587 3.57847 -0.040692 0.079266 0.002174
7.07796 4.32617 0.06474 0.025548 -0.053536 -0.068665
7.13422 6.71800 1.42529 0.061249 -0.034226 0.073981
2.72664 9.46474 5.41793 -0.086157 -0.101838 0.063749
0.48058 8.49324 6.47162 -0.066718 0.117161 -0.043299
7.11730 0.49675 3.64893 -0.100465 0.227174 0.131760
8.64567 8.71664 2.82466 -0.002778 -0.025157 -0.085352
2.66383 8.48832 7.92893 0.040434 0.044194 -0.019519
3.54364 6.05247 7.49343 0.011684 -0.037994 0.015592
6.09614 6.73724 8.01610 -0.000393 -0.054988 -0.044383
8.52339 7.35223 9.04469 0.122108 -0.015044 -0.013518
5.93144 1.10325 10.10528 0.010275 0.071038 0.060629
3.77286 1.92478 1.21654 0.017999 0.027460 -0.002939
9.21665 10.17177 7.95834 0.058193 -0.073188 -0.077840
9.89210 2.39993 7.23955 -0.045734 0.156463 -0.021336
7.76633 4.28477 6.91998 0.165484 -0.037821 0.082534
5.58654 5.24732 5.82303 -0.014785 -0.001148 0.072448
3.44553 3.30664 9.24678 0.049002 -0.085424 -0.066591
4.87380 7.66635 5.82371 -0.014936 0.038162 0.038249
7.98479 8.16719 6.67863 0.164378 0.107412 -0.000581
9.08417 10.05079 5.22450 -0.149152 -0.022986 0.061148
4.49640 1.00371 7.97357 -0.040856 0.022089 -0.010619
5.22885 3.32893 7.32412 0.029556 0.028348 -0.087373
9.02163 6.12690 3.19866 -0.082413 0.021602 0.037207
6.67424 7.40111 3.90190 0.013606 -0.075645 0.012214
3.83960 9.56876 0.30383 -0.028591 0.002088 0.029562
4.08535 3.36221 9.98293 -0.129730 -0.064390 -0.058222
8.56291 3.83059 6.58171 -0.046177 0.134918 0.128142
3.46098 9.55400 9.61842 -0.056025 -0.028155 -0.129032
1.90859 8.11600 1.82425 -0.001807 -0.009429 0.019501
5.37831 0.09335 2.08614 -0.012316 -0.042785 0.006418
5.49939 2.19435 2.97914 -0.032512 0.011223 0.153690
-----------------------------------------------------------------------------------
total drift: 0.024689 -0.014092 0.007172
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7065015267 eV
energy without entropy= -580.7853594955 energy(sigma->0) = -580.73278752
d Force = 0.2803560E-01[ 0.111E-01, 0.450E-01] d Energy = 0.2805065E-01-0.151E-04
d Force = 0.1051521E+02[ 0.105E+02, 0.105E+02] d Ewald = 0.1051556E+02-0.347E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.028051 1 .order -0.028036 -0.044978 -0.011094
(g-gl).g = 0.987E-01 g.g = 0.999E-01 gl.gl = 0.143E+00
g(Force) = 0.999E-01 g(Stress)= 0.000E+00 ortho =-0.206E-03
gamma = 0.68844
trial = 0.45068
opt step = 0.59823 (harmonic = 0.59823) maximal distance =0.02018706
next E = -580.708303 (d E = -0.02985)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.2252633E-03 (-0.1273948E+00)
number of electron 389.9999994 magnetization
augmentation part 27.8409116 magnetization
free energy = -0.580706284116E+03 energy without entropy= -0.580784730387E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2308737E-02 (-0.2754994E-02)
number of electron 389.9999994 magnetization
augmentation part 27.8425571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8577
0.8577
free energy = -0.580708592853E+03 energy without entropy= -0.580788009328E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.2163491E-03 (-0.7534715E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8414838 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1288
1.1288 1.1288
free energy = -0.580708376504E+03 energy without entropy= -0.580787859929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 4) ---------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.8782511E-04 (-0.6214347E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8421097 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1398
1.9355 0.9869 0.4971
free energy = -0.580708288679E+03 energy without entropy= -0.580788830233E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.4371398E-04 (-0.3122868E-04)
number of electron 389.9999994 magnetization
augmentation part 27.8413307 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0707
2.1237 0.8434 0.8434 0.4721
free energy = -0.580708244965E+03 energy without entropy= -0.580788784173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 26( 6) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.6296883E-05 (-0.5533713E-05)
number of electron 389.9999994 magnetization
augmentation part 27.8413307 magnetization
free energy = -0.580708238668E+03 energy without entropy= -0.580789120213E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8371 2 -87.8260 3 -87.8254 4 -87.7436 5 -87.2219
6 -87.9631 7 -87.8954 8 -87.8931 9 -87.8546 10 -88.1090
11 -87.3152 12 -87.7286 13 -87.9466 14 -87.7600 15 -87.8693
16 -87.7865 17 -88.0203 18 -86.9548 19 -88.2944 20 -87.4756
21 -87.7426 22 -87.8698 23 -87.7447 24 -88.0741 25 -73.5839
26 -73.6115 27 -73.4326 28 -73.9063 29 -73.7448 30 -73.5011
31 -73.7534 32 -73.7070 33 -73.5097 34 -73.7487 35 -73.7033
36 -73.8712 37 -73.6656 38 -73.9242 39 -73.6087 40 -73.5562
41 -73.4178 42 -73.7343 43 -73.8331 44 -73.6070 45 -73.7068
46 -73.7465 47 -73.5657 48 -73.6349 49 -73.6748 50 -73.8334
51 -73.6225 52 -73.6100 53 -73.9041 54 -73.8147 55 -73.7350
56 -73.6366 57 -73.7102 58 -73.3655 59 -73.5782 60 -73.7480
61 -74.0472 62 -73.0913 63 -73.3992 64 -73.3277 65 -73.4783
66 -73.5666 67 -73.7959 68 -73.5759 69 -73.5180 70 -73.6525
71 -73.6564 72 -73.0812 73 -37.2849 74 -37.2089 75 -37.2523
76 -33.4502 77 -33.5663 78 -33.7485
E-fermi : 0.2338 XC(G=0): -8.4230 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5349 2.00000
2 -19.3120 2.00000
3 -19.1413 2.00000
4 -19.0682 2.00000
5 -18.9635 2.00000
6 -18.9371 2.00000
7 -18.8295 2.00000
8 -18.7965 2.00000
9 -18.7250 2.00000
10 -18.6313 2.00000
11 -18.5995 2.00000
12 -18.5070 2.00000
13 -18.4142 2.00000
14 -18.2924 2.00000
15 -18.2664 2.00000
16 -18.2004 2.00000
17 -18.0515 2.00000
18 -17.9800 2.00000
19 -17.9668 2.00000
20 -17.8693 2.00000
21 -17.7652 2.00000
22 -17.7474 2.00000
23 -17.6521 2.00000
24 -17.6389 2.00000
25 -17.6106 2.00000
26 -17.5562 2.00000
27 -17.5309 2.00000
28 -17.5113 2.00000
29 -17.4841 2.00000
30 -17.4584 2.00000
31 -17.4267 2.00000
32 -17.4173 2.00000
33 -17.3857 2.00000
34 -17.3741 2.00000
35 -17.3432 2.00000
36 -17.3357 2.00000
37 -17.3335 2.00000
38 -17.3191 2.00000
39 -17.2706 2.00000
40 -17.2641 2.00000
41 -17.2538 2.00000
42 -17.2336 2.00000
43 -17.2243 2.00000
44 -17.1940 2.00000
45 -17.1733 2.00000
46 -17.1442 2.00000
47 -17.1150 2.00000
48 -16.9838 2.00000
49 -8.7692 2.00000
50 -8.7035 2.00000
51 -8.4719 2.00000
52 -8.3666 2.00000
53 -8.1102 2.00000
54 -7.9615 2.00000
55 -7.8912 2.00000
56 -7.7906 2.00000
57 -7.6148 2.00000
58 -7.4646 2.00000
59 -7.3617 2.00000
60 -7.1893 2.00000
61 -7.1218 2.00000
62 -6.9917 2.00000
63 -6.8175 2.00000
64 -6.7247 2.00000
65 -6.6539 2.00000
66 -6.5186 2.00000
67 -6.2859 2.00000
68 -6.2227 2.00000
69 -6.0476 2.00000
70 -5.9615 2.00000
71 -5.8283 2.00000
72 -5.5939 2.00000
73 -5.5530 2.00000
74 -5.5109 2.00000
75 -5.4757 2.00000
76 -5.4223 2.00000
77 -5.3862 2.00000
78 -5.3066 2.00000
79 -5.2413 2.00000
80 -5.2218 2.00000
81 -5.1661 2.00000
82 -5.1098 2.00000
83 -5.0847 2.00000
84 -5.0428 2.00000
85 -4.9757 2.00000
86 -4.9749 2.00000
87 -4.9363 2.00000
88 -4.8973 2.00000
89 -4.8475 2.00000
90 -4.8207 2.00000
91 -4.7729 2.00000
92 -4.7242 2.00000
93 -4.6724 2.00000
94 -4.6293 2.00000
95 -4.5386 2.00000
96 -4.4988 2.00000
97 -4.2634 2.00000
98 -4.0968 2.00000
99 -3.8975 2.00000
100 -3.7622 2.00000
101 -3.6681 2.00000
102 -3.5510 2.00000
103 -3.4374 2.00000
104 -3.3624 2.00000
105 -3.2921 2.00000
106 -3.2263 2.00000
107 -3.1533 2.00000
108 -3.1101 2.00000
109 -3.0750 2.00000
110 -3.0241 2.00000
111 -2.9819 2.00000
112 -2.9035 2.00000
113 -2.8451 2.00000
114 -2.7821 2.00000
115 -2.7523 2.00000
116 -2.6917 2.00000
117 -2.6682 2.00000
118 -2.6156 2.00000
119 -2.5540 2.00000
120 -2.5319 2.00000
121 -2.5028 2.00000
122 -2.4567 2.00000
123 -2.4185 2.00000
124 -2.3971 2.00000
125 -2.3667 2.00000
126 -2.3038 2.00000
127 -2.2686 2.00000
128 -2.2655 2.00000
129 -2.1724 2.00000
130 -2.1323 2.00000
131 -2.1148 2.00000
132 -2.0903 2.00000
133 -2.0528 2.00000
134 -1.9623 2.00000
135 -1.9443 2.00000
136 -1.9133 2.00000
137 -1.8695 2.00000
138 -1.8287 2.00000
139 -1.8119 2.00000
140 -1.7954 2.00000
141 -1.7664 2.00000
142 -1.7268 2.00000
143 -1.6929 2.00000
144 -1.6650 2.00000
145 -1.5922 2.00000
146 -1.5837 2.00000
147 -1.5537 2.00000
148 -1.5220 2.00000
149 -1.4841 2.00000
150 -1.4728 2.00000
151 -1.4367 2.00000
152 -1.4090 2.00000
153 -1.3620 2.00000
154 -1.3392 2.00000
155 -1.3272 2.00000
156 -1.2857 2.00000
157 -1.2434 2.00000
158 -1.2113 2.00000
159 -1.1780 2.00000
160 -1.1424 2.00000
161 -1.0761 2.00000
162 -1.0480 2.00000
163 -1.0225 2.00000
164 -1.0149 2.00000
165 -0.9780 2.00000
166 -0.9581 2.00000
167 -0.9521 2.00000
168 -0.9065 2.00000
169 -0.8735 2.00000
170 -0.8614 2.00000
171 -0.8154 2.00000
172 -0.7837 2.00000
173 -0.7580 2.00000
174 -0.7144 2.00000
175 -0.6997 2.00000
176 -0.6300 2.00000
177 -0.6040 2.00000
178 -0.5749 2.00000
179 -0.5384 2.00000
180 -0.5187 2.00000
181 -0.5017 2.00000
182 -0.4916 2.00000
183 -0.4379 2.00002
184 -0.4204 2.00004
185 -0.3870 2.00010
186 -0.3628 2.00021
187 -0.2852 2.00150
188 -0.2538 2.00304
189 -0.1407 2.02362
190 -0.1057 2.03731
191 -0.0694 2.05385
192 -0.0449 2.06401
193 -0.0167 2.07069
194 0.0897 1.93356
195 0.1194 1.81422
196 5.4826 -0.00000
197 6.7632 0.00000
198 7.0072 0.00000
199 7.0600 0.00000
200 7.2881 0.00000
201 7.4723 0.00000
202 7.5373 0.00000
203 7.6468 0.00000
204 7.7737 0.00000
205 7.9026 0.00000
206 8.0242 0.00000
207 8.0859 0.00000
208 8.1437 0.00000
209 8.2833 0.00000
210 8.3487 0.00000
211 8.3877 0.00000
212 8.4786 0.00000
213 8.5111 0.00000
214 8.5472 0.00000
215 8.6199 0.00000
216 8.6669 0.00000
217 8.7268 0.00000
218 8.7975 0.00000
219 8.8803 0.00000
220 8.9258 0.00000
221 8.9865 0.00000
222 9.0444 0.00000
223 9.1044 0.00000
224 9.1584 0.00000
225 9.1861 0.00000
226 9.2293 0.00000
227 9.2584 0.00000
228 9.3445 0.00000
229 9.3939 0.00000
230 9.4635 0.00000
231 9.4819 0.00000
232 9.5252 0.00000
233 9.5768 0.00000
234 9.6124 0.00000
235 9.6818 0.00000
236 9.7065 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.4675 2.00000
2 -19.3795 2.00000
3 -19.1931 2.00000
4 -19.0382 2.00000
5 -18.9900 2.00000
6 -18.9357 2.00000
7 -18.8550 2.00000
8 -18.7928 2.00000
9 -18.7152 2.00000
10 -18.5836 2.00000
11 -18.5487 2.00000
12 -18.5206 2.00000
13 -18.3971 2.00000
14 -18.3308 2.00000
15 -18.2268 2.00000
16 -18.1673 2.00000
17 -18.0768 2.00000
18 -18.0013 2.00000
19 -17.9320 2.00000
20 -17.8444 2.00000
21 -17.8188 2.00000
22 -17.7712 2.00000
23 -17.6601 2.00000
24 -17.6463 2.00000
25 -17.6007 2.00000
26 -17.5835 2.00000
27 -17.5308 2.00000
28 -17.5156 2.00000
29 -17.4884 2.00000
30 -17.4570 2.00000
31 -17.4356 2.00000
32 -17.4101 2.00000
33 -17.3778 2.00000
34 -17.3670 2.00000
35 -17.3471 2.00000
36 -17.3404 2.00000
37 -17.3226 2.00000
38 -17.3041 2.00000
39 -17.2735 2.00000
40 -17.2573 2.00000
41 -17.2535 2.00000
42 -17.2492 2.00000
43 -17.2263 2.00000
44 -17.1838 2.00000
45 -17.1592 2.00000
46 -17.1327 2.00000
47 -17.1232 2.00000
48 -16.9828 2.00000
49 -8.7385 2.00000
50 -8.6306 2.00000
51 -8.5614 2.00000
52 -8.2955 2.00000
53 -8.1829 2.00000
54 -7.9337 2.00000
55 -7.8858 2.00000
56 -7.7599 2.00000
57 -7.6595 2.00000
58 -7.4407 2.00000
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60 -7.2902 2.00000
61 -7.0942 2.00000
62 -7.0301 2.00000
63 -6.8631 2.00000
64 -6.7646 2.00000
65 -6.6129 2.00000
66 -6.5355 2.00000
67 -6.2962 2.00000
68 -6.1843 2.00000
69 -6.0262 2.00000
70 -5.8763 2.00000
71 -5.7074 2.00000
72 -5.6673 2.00000
73 -5.5935 2.00000
74 -5.5147 2.00000
75 -5.4551 2.00000
76 -5.4169 2.00000
77 -5.3449 2.00000
78 -5.3209 2.00000
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80 -5.2008 2.00000
81 -5.1880 2.00000
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83 -5.0692 2.00000
84 -5.0384 2.00000
85 -5.0251 2.00000
86 -4.9663 2.00000
87 -4.9202 2.00000
88 -4.8920 2.00000
89 -4.8263 2.00000
90 -4.8132 2.00000
91 -4.7635 2.00000
92 -4.7096 2.00000
93 -4.7032 2.00000
94 -4.5971 2.00000
95 -4.5738 2.00000
96 -4.5182 2.00000
97 -4.3055 2.00000
98 -4.0909 2.00000
99 -3.9056 2.00000
100 -3.7594 2.00000
101 -3.6501 2.00000
102 -3.5232 2.00000
103 -3.4423 2.00000
104 -3.4008 2.00000
105 -3.2752 2.00000
106 -3.2451 2.00000
107 -3.1512 2.00000
108 -3.1359 2.00000
109 -3.0609 2.00000
110 -3.0186 2.00000
111 -2.9569 2.00000
112 -2.9141 2.00000
113 -2.8792 2.00000
114 -2.7762 2.00000
115 -2.7613 2.00000
116 -2.6880 2.00000
117 -2.6574 2.00000
118 -2.6138 2.00000
119 -2.5644 2.00000
120 -2.5522 2.00000
121 -2.4759 2.00000
122 -2.4333 2.00000
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133 -2.0601 2.00000
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155 -1.3198 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
18.922 26.403 0.001 0.004 0.003 0.002 0.008 0.006
26.403 36.846 0.002 0.006 0.004 0.003 0.011 0.008
0.001 0.002 4.241 -0.001 -0.001 7.907 -0.002 -0.001
0.004 0.006 -0.001 4.242 0.000 -0.002 7.909 0.001
0.003 0.004 -0.001 0.000 4.241 -0.001 0.001 7.908
0.002 0.003 7.907 -0.002 -0.001 14.752 -0.003 -0.002
0.008 0.011 -0.002 7.909 0.001 -0.003 14.756 0.001
0.006 0.008 -0.001 0.001 7.908 -0.002 0.001 14.754
total augmentation occupancy for first ion, spin component: 1
12.907 -6.817 -0.267 -0.191 0.065 0.105 0.083 -0.016
-6.817 3.756 0.166 0.093 -0.060 -0.062 -0.044 0.013
-0.267 0.166 6.130 0.167 -0.595 -2.009 -0.064 0.222
-0.191 0.093 0.167 5.952 0.355 -0.064 -1.958 -0.127
0.065 -0.060 -0.595 0.355 5.767 0.221 -0.127 -1.885
0.105 -0.062 -2.009 -0.064 0.221 0.683 0.024 -0.084
0.083 -0.044 -0.064 -1.958 -0.127 0.024 0.665 0.048
-0.016 0.013 0.222 -0.127 -1.885 -0.084 0.048 0.639
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3258.35305 -3722.97362 -4940.72781 -135.36192 -685.84825 -664.97847
Hartree 4113.25649 4031.88263 3192.67112 -69.96079 -694.73847 -420.79058
E(xc) -1812.22625 -1812.77248 -1812.63315 -0.13649 -0.11785 -0.06649
Local -6534.25929 -6035.38212 -3969.46982 197.94540 1401.55110 1081.18106
n-local -415.53586 -430.20339 -445.57019 -2.84714 10.09996 -5.74799
augment 209.73244 213.50742 214.36419 0.84699 -2.43443 0.36709
Kinetic 7185.02271 7250.61767 7270.12904 14.19939 -42.18192 11.53869
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.6203418 -18.5814239 -4.4941500 4.6854408 -13.6698611 1.5033196
in kB -38.5705988 -27.9737347 -6.7657979 7.0537801 -20.5795353 2.2631992
external PRESSURE = -24.4367105 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.184E+02 -.145E+01 0.170E+02 0.139E-12 0.924E-13 -.533E-13 0.184E+02 0.143E+01 -.170E+02 -.110E-01 0.151E-01 0.828E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77875 4.54024 2.82190 -0.026147 0.047083 0.104689
8.64921 3.82449 10.12268 0.005671 0.071081 -0.019645
2.97720 2.31254 2.58455 -0.148525 -0.095637 0.034339
3.81436 10.11243 4.43087 -0.033815 -0.088363 -0.007335
1.80724 6.87369 1.04662 -0.008400 0.079285 -0.023431
6.02067 0.62350 8.54730 -0.057411 -0.045151 -0.141141
0.25734 2.27126 3.60360 -0.021509 -0.005837 -0.116724
3.75550 5.17632 2.54399 0.038757 0.091703 0.163839
9.84946 6.38285 9.22830 -0.038734 0.034907 0.067079
1.17059 1.99401 6.63528 0.144135 0.017474 -0.158563
6.05952 1.61057 4.19625 0.232557 -0.084207 -0.029443
5.08598 7.51048 4.21084 0.079575 0.138215 0.045878
6.52123 5.16548 1.35553 0.053001 0.030631 -0.037156
1.87069 9.29679 6.76783 0.136790 -0.067523 -0.068729
8.61932 -0.08579 3.66940 -0.081985 -0.007635 -0.127879
2.46532 6.91414 8.37274 0.116769 -0.064274 0.006221
7.25792 7.87991 8.12725 -0.057678 -0.071024 -0.107488
4.71831 0.58951 0.88995 -0.076508 0.070771 -0.014138
8.80127 1.54504 8.15350 -0.017606 -0.146398 -0.001564
6.34400 3.86671 6.27166 0.034288 0.011604 0.136225
5.01026 6.39279 6.83720 0.017490 0.087349 -0.004934
9.23556 9.21088 6.59893 -0.196796 -0.044112 -0.002358
3.90844 2.57679 7.86032 -0.053007 0.026471 0.120633
7.88120 7.26383 2.81718 -0.020773 0.035196 0.059932
7.13198 4.41375 2.70377 -0.018669 -0.067758 0.046475
9.34682 4.03137 1.37732 0.036493 -0.030239 -0.015745
9.42033 4.82224 9.10890 0.005776 0.024410 0.020466
8.83284 2.27455 9.62218 0.021281 -0.007545 -0.030241
3.61812 3.69409 3.21512 -0.146838 -0.194044 -0.047928
1.37440 2.57597 2.45950 0.126096 0.148314 -0.099289
1.52076 0.56239 7.31924 0.016984 -0.029265 0.080136
3.06328 0.96433 3.48272 -0.038363 -0.040571 -0.159679
0.25974 6.73178 0.50339 -0.026973 -0.014290 -0.022543
7.19854 1.47112 7.75737 0.031930 0.090712 -0.046106
6.43946 9.24649 8.54679 0.040651 -0.007731 0.063199
9.49808 3.57035 3.90230 0.009872 -0.040097 0.076881
9.60868 1.01878 3.00633 0.205603 -0.074275 0.011413
4.90156 5.11274 1.36152 -0.025747 -0.006797 -0.074822
2.29973 5.59366 1.95125 -0.032194 0.022598 -0.015631
0.89370 6.49520 8.16469 0.025233 -0.021681 0.031697
2.80799 6.84945 9.95245 0.035900 -0.014591 0.060275
2.55281 2.81370 6.94345 0.082232 -0.003692 0.032794
0.98315 1.96838 5.02745 -0.031810 0.008117 0.015347
4.98369 0.79548 5.15183 0.145373 -0.058308 -0.100290
6.69644 2.80843 5.08650 -0.181203 0.011823 0.043622
4.22770 6.26669 3.63781 -0.072991 -0.143648 -0.109580
4.45440 8.87614 3.57789 -0.043402 0.093328 0.012158
7.07864 4.32626 0.06447 0.014004 -0.064755 -0.075889
7.13570 6.71671 1.42572 0.052883 -0.046168 0.070066
2.72731 9.46420 5.41678 -0.154428 -0.120929 0.156984
0.48154 8.49200 6.47369 -0.070218 0.129672 -0.049259
7.11991 0.50173 3.64521 -0.171825 0.273456 0.162071
8.64558 8.71575 2.82551 0.001856 -0.013699 -0.086770
2.66590 8.48861 7.92976 0.031150 0.038047 -0.021100
3.54463 6.05193 7.49293 -0.025368 -0.024194 0.041526
6.09586 6.73740 8.01629 0.009768 -0.050357 -0.040493
8.52379 7.35248 9.04356 0.138773 -0.024993 0.008418
5.93077 1.10325 10.10457 0.006594 0.083850 0.098964
3.77292 1.92585 1.21585 0.038511 0.004687 -0.011770
9.21721 10.17196 7.95842 0.053245 -0.050979 -0.085953
9.89275 2.40009 7.23941 -0.045716 0.166139 -0.023022
7.76691 4.28655 6.92430 0.230559 -0.110866 0.018777
5.58610 5.24650 5.82298 0.006378 -0.021342 0.065362
3.44388 3.30606 9.24790 0.047729 -0.105009 -0.130931
4.87495 7.66657 5.82369 -0.017661 0.021309 0.038726
7.98349 8.16752 6.67815 0.191834 0.125739 0.014815
9.08327 10.04962 5.22391 -0.134646 -0.018889 0.065752
4.49711 1.00265 7.97231 -0.043521 0.060000 -0.007204
5.22813 3.32943 7.32423 0.095572 0.056225 -0.111534
9.02190 6.12517 3.20008 -0.097404 0.014334 0.027246
6.67410 7.40231 3.90237 0.028339 -0.083561 -0.001988
3.83812 9.56925 0.30129 0.042235 0.028097 0.182971
4.08317 3.36139 9.98377 -0.109084 -0.061689 -0.036981
8.56614 3.83260 6.58409 -0.144760 0.189108 0.168292
3.46079 9.55348 9.61859 -0.110219 -0.029017 -0.263302
1.90849 8.11580 1.82468 -0.002526 -0.002544 0.024452
5.37825 0.09119 2.08562 -0.016847 -0.036963 0.002513
5.49332 2.19632 2.98172 -0.030576 0.008913 0.148350
-----------------------------------------------------------------------------------
total drift: 0.028768 -0.005446 0.013361
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7082386682 eV
energy without entropy= -580.7891202127 energy(sigma->0) = -580.73519918
d Force = 0.1811634E-02[-0.884E-05, 0.363E-02] d Energy = 0.1737142E-02 0.745E-04
d Force = 0.3440770E+01[ 0.344E+01, 0.344E+01] d Ewald = 0.3440781E+01-0.110E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.7254424E-02 (-0.1196124E+01)
number of electron 389.9999992 magnetization
augmentation part 27.8394732 magnetization
free energy = -0.580715499389E+03 energy without entropy= -0.580797066148E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.2242582E-01 (-0.2659132E-01)
number of electron 389.9999992 magnetization
augmentation part 27.8401161 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8372
0.8372
free energy = -0.580737925212E+03 energy without entropy= -0.580817610440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1769590E-02 (-0.1018262E-02)
number of electron 389.9999992 magnetization
augmentation part 27.8418827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8995
0.8995 0.8995
free energy = -0.580736155622E+03 energy without entropy= -0.580818606930E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 4) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.7218068E-03 (-0.4833425E-03)
number of electron 389.9999992 magnetization
augmentation part 27.8377413 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1459
2.0182 0.9534 0.4660
free energy = -0.580735433815E+03 energy without entropy= -0.580816422200E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 5) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.3603812E-03 (-0.2861894E-03)
number of electron 389.9999992 magnetization
augmentation part 27.8384098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0638
2.0817 0.8552 0.8552 0.4629
free energy = -0.580735073434E+03 energy without entropy= -0.580817729908E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.4579793E-05 (-0.5336028E-04)
number of electron 389.9999992 magnetization
augmentation part 27.8387615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.2332 0.9634 0.9634 0.4603 0.7380
free energy = -0.580735068854E+03 energy without entropy= -0.580817962763E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 7) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.1669048E-04 (-0.1893909E-04)
number of electron 389.9999992 magnetization
augmentation part 27.8389012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0979
2.3063 1.0441 1.0441 0.4634 0.8648 0.8648
free energy = -0.580735052164E+03 energy without entropy= -0.580818169482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 8) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.1136896E-04 (-0.1907575E-05)
number of electron 389.9999992 magnetization
augmentation part 27.8390490 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2107
2.5631 1.7290 0.9469 0.9469 1.0855 0.4647 0.7385
free energy = -0.580735040795E+03 energy without entropy= -0.580818522408E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 9) ---------------------------------------
eigenvalue-minimisations : 3032
total energy-change (2. order) : 0.1380660E-04 (-0.1158152E-05)
number of electron 389.9999992 magnetization
augmentation part 27.8391017 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2292
2.6862 1.8199 0.4646 0.9273 0.9273 1.2114 0.9441 0.8531
free energy = -0.580735026988E+03 energy without entropy= -0.580818987081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 27( 10) ---------------------------------------
eigenvalue-minimisations : 3688
total energy-change (2. order) : 0.6827868E-05 (-0.2970205E-05)
number of electron 389.9999992 magnetization
augmentation part 27.8391017 magnetization
free energy = -0.580735020160E+03 energy without entropy= -0.580819467072E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -87.9782 7 -87.9218 8 -87.8845 9 -87.8199 10 -88.1074
11 -87.3162 12 -87.7639 13 -87.9524 14 -87.7310 15 -87.9116
16 -87.7828 17 -88.0423 18 -86.9651 19 -88.2828 20 -87.4977
21 -87.7480 22 -87.8254 23 -87.7451 24 -88.0850 25 -73.5905
26 -73.6089 27 -73.4174 28 -73.9076 29 -73.7261 30 -73.5199
31 -73.7237 32 -73.7123 33 -73.5003 34 -73.7609 35 -73.7163
36 -73.8970 37 -73.6877 38 -73.9077 39 -73.5872 40 -73.4976
41 -73.3980 42 -73.7215 43 -73.8281 44 -73.6326 45 -73.7112
46 -73.7472 47 -73.5914 48 -73.6441 49 -73.6836 50 -73.8342
51 -73.5583 52 -73.6412 53 -73.9301 54 -73.8088 55 -73.7324
56 -73.6613 57 -73.7003 58 -73.3657 59 -73.5831 60 -73.7126
61 -74.0020 62 -73.1070 63 -73.4074 64 -73.3368 65 -73.4989
66 -73.5618 67 -73.7667 68 -73.5830 69 -73.5351 70 -73.6559
71 -73.6887 72 -73.0822 73 -37.3135 74 -37.2607 75 -37.2119
76 -33.4495 77 -33.5819 78 -33.7581
E-fermi : 0.2234 XC(G=0): -8.4239 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -19.1382 2.00000
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184 -0.4231 2.00005
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191 -0.0585 2.06285
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193 -0.0206 2.07091
194 0.0855 1.91242
195 0.1087 1.81530
196 5.4841 -0.00000
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203 7.6456 0.00000
204 7.7759 0.00000
205 7.9034 0.00000
206 8.0278 0.00000
207 8.0871 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -19.1907 2.00000
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5 -18.9847 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
18.923 26.405 0.001 0.004 0.003 0.002 0.008 0.006
26.405 36.849 0.001 0.006 0.004 0.002 0.011 0.008
0.001 0.001 4.241 -0.001 -0.001 7.907 -0.002 -0.001
0.004 0.006 -0.001 4.242 0.000 -0.002 7.909 0.001
0.003 0.004 -0.001 0.000 4.241 -0.001 0.001 7.908
0.002 0.002 7.907 -0.002 -0.001 14.753 -0.003 -0.002
0.008 0.011 -0.002 7.909 0.001 -0.003 14.756 0.001
0.006 0.008 -0.001 0.001 7.908 -0.002 0.001 14.754
total augmentation occupancy for first ion, spin component: 1
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-0.252 0.157 6.107 0.157 -0.587 -2.000 -0.060 0.218
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0.057 -0.056 -0.587 0.361 5.741 0.218 -0.129 -1.875
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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 486.74247 486.74247 486.74247
Ewald -3261.96052 -3729.62522 -4939.85561 -135.81006 -682.72527 -664.03377
Hartree 4111.76951 4025.00835 3192.20767 -69.65316 -693.18038 -419.69461
E(xc) -1812.10353 -1812.65805 -1812.49067 -0.13761 -0.12870 -0.06694
Local -6529.28755 -6021.77373 -3969.62319 198.01994 1397.16153 1078.91337
n-local -415.80051 -430.29876 -445.95897 -2.89039 10.26274 -5.71242
augment 209.74841 213.52090 214.37038 0.84755 -2.44855 0.37065
Kinetic 7184.60285 7250.13224 7269.30362 14.17704 -42.25309 11.51172
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.2888740 -18.9518072 -5.3042999 4.5533105 -13.3117275 1.2880011
in kB -39.5770525 -28.5313349 -7.9854525 6.8548622 -20.0403768 1.9390441
external PRESSURE = -25.3646133 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.655E+02 -.118E+02 -.517E+02 0.643E+02 0.112E+02 0.499E+02 0.115E+01 0.640E+00 0.185E+01 -.251E-02 -.328E-02 0.198E-02
-.314E+02 0.570E+02 0.169E+01 0.328E+02 -.531E+02 -.913E+00 -.132E+01 -.382E+01 -.771E+00 -.345E-02 -.395E-02 0.121E-02
0.289E+02 -.421E+01 0.401E+02 -.299E+02 0.288E+01 -.405E+02 0.106E+01 0.125E+01 0.351E+00 0.381E-02 -.270E-02 -.120E-02
0.353E+02 0.296E+02 0.381E+02 -.346E+02 -.288E+02 -.386E+02 -.813E+00 -.872E+00 0.477E+00 0.234E-02 0.310E-02 -.314E-02
0.155E+02 -.118E+03 -.977E+02 -.141E+02 0.122E+03 0.985E+02 -.135E+01 -.388E+01 -.867E+00 0.408E-02 0.319E-03 0.196E-02
0.850E+00 0.406E+02 -.249E+02 -.150E+00 -.388E+02 0.288E+02 -.764E+00 -.192E+01 -.390E+01 -.326E-02 0.325E-02 0.197E-02
-.605E+01 -.759E+01 0.319E+02 0.666E+01 0.717E+01 -.326E+02 -.545E+00 0.386E+00 0.652E+00 0.140E-02 -.252E-03 -.158E-02
0.570E+02 -.229E+02 -.614E+01 -.574E+02 0.237E+02 0.622E+01 0.415E+00 -.841E+00 -.890E-02 0.235E-02 -.331E-02 0.879E-03
-.160E+02 -.339E+02 0.123E+02 0.180E+02 0.307E+02 -.105E+02 -.196E+01 0.326E+01 -.188E+01 -.702E-03 -.105E-02 0.120E-02
0.115E+01 -.914E+02 -.272E+02 0.516E+00 0.873E+02 0.263E+02 -.160E+01 0.401E+01 0.841E+00 0.334E-02 0.985E-03 -.670E-03
0.122E+02 -.319E+02 0.902E+02 -.145E+02 0.339E+02 -.942E+02 0.247E+01 -.200E+01 0.396E+01 -.294E-02 0.124E-02 -.220E-02
0.291E+02 -.465E+00 0.468E+02 -.299E+02 0.183E+01 -.458E+02 0.741E+00 -.134E+01 -.101E+01 -.643E-03 0.162E-02 -.123E-02
0.462E+02 -.222E+02 0.401E+02 -.447E+02 0.202E+02 -.382E+02 -.156E+01 0.206E+01 -.193E+01 -.356E-02 -.353E-02 0.186E-02
-.612E+00 0.461E+02 0.235E+01 -.660E+00 -.449E+02 -.186E+01 0.121E+01 -.122E+01 -.562E+00 0.513E-02 0.337E-02 -.102E-02
-.411E+02 0.467E+02 0.858E+02 0.400E+02 -.435E+02 -.842E+02 0.103E+01 -.316E+01 -.165E+01 -.344E-02 0.331E-02 -.232E-02
0.134E+02 0.386E+02 0.420E+01 -.138E+02 -.368E+02 -.137E+01 0.352E+00 -.185E+01 -.280E+01 0.573E-02 0.530E-03 0.279E-03
-.375E+01 0.831E+01 -.653E+02 0.395E+01 -.908E+01 0.607E+02 -.139E+00 0.714E+00 0.445E+01 -.536E-02 0.166E-02 -.173E-03
-.189E+02 0.574E+02 -.671E+02 0.210E+02 -.618E+02 0.697E+02 -.217E+01 0.448E+01 -.262E+01 0.546E-03 0.180E-02 0.213E-02
-.504E+02 0.169E+01 -.662E+02 0.494E+02 -.299E+01 0.664E+02 0.105E+01 0.114E+01 -.258E+00 -.390E-02 0.156E-02 -.573E-03
-.165E+02 -.158E+02 0.238E+02 0.179E+02 0.173E+02 -.227E+02 -.119E+01 -.154E+01 -.940E+00 -.876E-03 -.231E-02 -.527E-03
0.416E+02 0.159E+02 -.325E+02 -.401E+02 -.141E+02 0.299E+02 -.149E+01 -.171E+01 0.269E+01 0.607E-03 -.211E-02 -.165E-02
-.175E+02 0.499E+02 0.958E+01 0.173E+02 -.509E+02 -.115E+02 0.221E+00 0.105E+01 0.192E+01 -.225E-02 0.304E-02 -.119E-02
0.671E+02 -.898E+01 -.187E+02 -.651E+02 0.125E+02 0.218E+02 -.207E+01 -.353E+01 -.303E+01 0.242E-02 -.923E-03 0.145E-02
-.630E+02 -.594E+02 0.244E+02 0.613E+02 0.578E+02 -.226E+02 0.173E+01 0.158E+01 -.182E+01 -.348E-02 0.116E-02 0.145E-02
0.627E+02 0.101E+03 -.893E+02 -.816E+02 -.116E+03 0.111E+03 0.190E+02 0.159E+02 -.215E+02 -.563E-02 -.517E-02 0.302E-02
-.167E+03 0.680E+02 0.882E+01 0.192E+03 -.739E+02 -.881E+01 -.257E+02 0.593E+01 0.965E-01 -.119E-02 -.471E-02 0.475E-02
-.110E+03 0.388E+02 0.995E+02 0.118E+03 -.498E+02 -.123E+03 -.782E+01 0.110E+02 0.238E+02 -.254E-02 -.598E-02 -.180E-02
-.107E+03 0.132E+03 -.159E+03 0.112E+03 -.148E+03 0.178E+03 -.427E+01 0.156E+02 -.194E+02 -.472E-02 -.317E-02 0.903E-03
0.284E+02 -.303E+02 -.111E+03 -.195E+02 0.279E+02 0.137E+03 -.903E+01 0.230E+01 -.251E+02 0.577E-02 -.404E-02 -.783E-03
0.478E+02 -.141E+02 0.170E+03 -.581E+02 0.254E+02 -.196E+03 0.103E+02 -.111E+02 0.256E+02 0.412E-02 -.289E-02 0.372E-03
-.133E+02 -.115E+02 -.185E+03 0.134E+02 0.134E+02 0.210E+03 -.357E-01 -.184E+01 -.251E+02 0.547E-02 0.649E-02 -.759E-03
0.101E+03 0.776E+02 0.850E+02 -.116E+03 -.833E+02 -.869E+02 0.156E+02 0.571E+01 0.190E+01 0.855E-02 0.332E-02 -.149E-02
0.128E+01 -.123E+03 -.132E+03 -.186E+02 0.128E+03 0.151E+03 0.173E+02 -.475E+01 -.183E+02 0.221E-02 -.425E-03 0.405E-02
-.522E+01 -.179E+02 0.272E+02 -.310E+01 0.317E+02 -.481E+02 0.831E+01 -.138E+02 0.208E+02 -.754E-02 0.247E-02 0.720E-04
0.320E+02 0.495E+02 -.127E+03 -.403E+02 -.545E+02 0.135E+03 0.835E+01 0.497E+01 -.853E+01 -.646E-02 0.580E-02 0.259E-02
-.487E+02 -.940E+02 -.120E+03 0.456E+02 0.987E+02 0.148E+03 0.313E+01 -.474E+01 -.282E+02 -.142E-02 -.289E-02 0.256E-05
-.470E+02 0.900E+02 0.221E+03 0.507E+02 -.925E+02 -.247E+03 -.359E+01 0.235E+01 0.261E+02 -.322E-02 0.241E-02 -.278E-03
0.723E+02 -.272E+02 0.120E+03 -.839E+02 0.253E+02 -.142E+03 0.116E+02 0.185E+01 0.222E+02 -.124E-02 -.555E-02 0.179E-02
0.130E+03 -.197E+02 -.596E+02 -.149E+03 0.397E+01 0.649E+02 0.198E+02 0.157E+02 -.536E+01 0.578E-02 -.483E-02 0.218E-02
0.162E+02 0.861E+02 0.137E+03 -.231E+02 -.931E+02 -.161E+03 0.696E+01 0.699E+01 0.244E+02 0.482E-02 -.112E-02 -.843E-03
-.826E+02 -.262E+02 -.856E+02 0.109E+03 0.243E+02 0.939E+02 -.264E+02 0.186E+01 -.825E+01 0.653E-02 0.797E-03 0.107E-02
0.576E+02 -.170E+03 0.320E+02 -.553E+02 0.192E+03 -.435E+02 -.232E+01 -.214E+02 0.115E+02 0.518E-02 -.240E-02 -.195E-03
-.342E+02 -.567E+02 0.302E+02 0.452E+02 0.501E+02 -.350E+02 -.110E+02 0.664E+01 0.465E+01 0.394E-02 0.878E-03 -.140E-02
-.916E+01 -.157E+01 -.640E+02 0.124E+02 0.391E+01 0.946E+02 -.308E+01 -.237E+01 -.307E+02 -.176E-03 0.376E-02 -.254E-02
-.647E+02 -.193E+02 0.739E+02 0.847E+02 0.228E+02 -.798E+02 -.202E+02 -.341E+01 0.610E+01 -.440E-02 -.129E-02 -.778E-03
0.156E+03 -.976E+01 -.162E+02 -.164E+03 0.709E+01 0.279E+02 0.824E+01 0.274E+01 -.117E+02 0.257E-02 0.202E-03 0.787E-03
0.682E+02 0.258E+02 0.197E+03 -.685E+02 -.238E+02 -.226E+03 0.351E+00 -.202E+01 0.290E+02 0.317E-02 0.421E-02 -.296E-02
0.101E+03 0.387E+02 0.874E+02 -.120E+03 -.456E+02 -.110E+03 0.184E+02 0.687E+01 0.226E+02 -.861E-02 -.579E-02 0.908E-03
0.275E+02 -.182E+03 0.127E+03 -.301E+02 0.199E+03 -.151E+03 0.264E+01 -.178E+02 0.236E+02 -.702E-02 0.127E-02 0.293E-02
0.828E+02 0.109E+03 0.950E+02 -.881E+02 -.120E+03 -.103E+03 0.522E+01 0.107E+02 0.833E+01 0.708E-02 0.540E-02 -.386E-02
-.156E+02 0.206E+03 0.116E+03 0.171E+02 -.236E+03 -.124E+03 -.153E+01 0.300E+02 0.818E+01 0.265E-02 0.398E-02 -.366E-02
0.114E+02 0.267E+02 0.140E+03 -.216E+02 -.358E+02 -.152E+03 0.103E+02 0.924E+01 0.124E+02 -.604E-02 -.170E-04 -.242E-02
-.152E+03 -.202E+02 0.149E+03 0.169E+03 0.212E+02 -.165E+03 -.164E+02 -.899E+00 0.162E+02 -.492E-02 0.543E-02 0.405E-03
-.323E+02 -.390E+02 -.102E+03 0.515E+02 0.513E+02 0.117E+03 -.192E+02 -.124E+02 -.146E+02 0.620E-02 0.352E-02 0.140E-02
0.112E+03 0.111E+03 0.232E+02 -.120E+03 -.135E+03 -.278E+02 0.722E+01 0.239E+02 0.467E+01 0.496E-02 -.374E-02 -.114E-02
0.155E+02 0.471E+02 -.140E+03 -.174E+02 -.631E+02 0.161E+03 0.196E+01 0.160E+02 -.208E+02 -.327E-02 -.145E-02 -.145E-02
-.250E+02 -.732E+02 -.106E+03 0.240E+02 0.812E+02 0.120E+03 0.925E+00 -.794E+01 -.147E+02 -.705E-02 0.246E-02 0.860E-03
-.108E+03 -.871E+01 -.155E+03 0.128E+03 0.268E+02 0.167E+03 -.205E+02 -.180E+02 -.126E+02 -.564E-02 -.376E-03 0.273E-02
0.663E+02 0.507E+00 0.814E+02 -.669E+02 0.137E+02 -.102E+03 0.712E+00 -.142E+02 0.206E+02 0.430E-02 -.263E-02 0.488E-03
-.755E+02 0.543E+02 -.215E+03 0.835E+02 -.671E+02 0.235E+03 -.792E+01 0.128E+02 -.203E+02 -.372E-02 0.645E-02 0.483E-03
-.506E+02 -.151E+03 -.145E+02 0.441E+02 0.173E+03 0.975E+01 0.652E+01 -.220E+02 0.468E+01 -.334E-03 -.164E-02 -.197E-02
-.132E+03 -.119E+03 -.102E+02 0.131E+03 0.147E+03 0.370E+02 0.674E+00 -.274E+02 -.268E+02 -.847E-02 -.462E-02 -.507E-02
0.282E+02 0.726E+01 0.993E+02 -.317E+02 -.314E+01 -.127E+03 0.353E+01 -.411E+01 0.276E+02 -.326E-03 -.455E-02 -.823E-03
0.157E+03 -.763E+02 -.866E+02 -.193E+03 0.897E+02 0.861E+02 0.355E+02 -.135E+02 0.309E+00 0.640E-02 -.575E-02 0.198E-02
0.583E+02 -.740E+02 -.343E+02 -.649E+02 0.101E+03 0.455E+02 0.653E+01 -.272E+02 -.113E+02 -.295E-03 0.961E-03 -.360E-02
-.157E+02 0.110E+03 0.118E+03 0.429E+01 -.125E+03 -.143E+03 0.114E+02 0.149E+02 0.258E+02 -.734E-02 0.259E-03 -.187E-02
-.392E+02 0.176E+02 0.619E+02 0.453E+02 -.220E+01 -.594E+02 -.623E+01 -.154E+02 -.255E+01 -.311E-02 0.619E-02 -.425E-02
0.103E+03 0.949E+02 -.142E+02 -.119E+03 -.114E+03 0.542E+01 0.166E+02 0.197E+02 0.878E+01 0.217E-02 0.411E-02 0.299E-02
0.384E+02 -.593E+02 -.485E+02 -.335E+02 0.645E+02 0.591E+02 -.477E+01 -.511E+01 -.105E+02 -.102E-02 -.383E-02 0.628E-04
-.230E+03 -.864E+02 -.133E+03 0.256E+03 0.957E+02 0.148E+03 -.262E+02 -.924E+01 -.146E+02 -.295E-02 -.177E-02 0.815E-03
-.665E+02 -.233E+02 -.232E+02 0.749E+02 0.243E+02 0.396E+02 -.839E+01 -.103E+01 -.164E+02 -.537E-02 0.952E-03 -.876E-03
0.102E+03 0.108E+03 -.806E+02 -.105E+03 -.134E+03 0.105E+03 0.298E+01 0.260E+02 -.242E+02 0.614E-02 0.749E-02 0.310E-02
-.363E+02 -.169E+02 -.548E+02 0.415E+02 0.175E+02 0.613E+02 -.520E+01 -.580E+00 -.643E+01 0.171E-03 -.129E-02 0.687E-04
-.786E+02 0.877E+01 0.353E+02 0.854E+02 -.123E+02 -.380E+02 -.686E+01 0.357E+01 0.274E+01 -.196E-02 -.164E-03 -.282E-03
0.443E+02 0.363E+01 0.467E+02 -.476E+02 -.405E+01 -.544E+02 0.330E+01 0.400E+00 0.760E+01 0.123E-02 0.126E-02 0.948E-03
0.107E+02 -.332E+02 -.201E+02 -.105E+02 0.362E+02 0.220E+02 -.263E+00 -.290E+01 -.177E+01 0.111E-02 0.888E-03 0.370E-03
-.183E+02 0.165E+02 0.183E+01 0.199E+02 -.178E+02 0.900E+00 -.164E+01 0.132E+01 -.276E+01 -.658E-03 0.876E-03 -.469E-03
-.409E+01 -.790E+01 0.264E+02 0.289E+01 0.937E+01 -.291E+02 0.118E+01 -.147E+01 0.279E+01 -.502E-03 -.585E-03 -.125E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.136E+01 0.163E+02 0.795E-13 -.426E-13 -.334E-12 0.202E+02 0.135E+01 -.163E+02 -.212E-01 0.268E-02 -.469E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77732 4.53616 2.82328 -0.029689 0.061534 0.042134
8.64921 3.82421 10.12048 0.052157 0.079243 0.004217
2.97188 2.30984 2.58136 -0.007769 -0.087515 0.028095
3.81011 10.11315 4.42970 -0.130197 -0.058517 -0.040714
1.80574 6.87562 1.04864 0.014280 0.050064 -0.058030
6.02205 0.62531 8.54452 -0.067814 -0.043006 -0.051774
0.25777 2.27347 3.59804 0.071110 -0.038247 -0.040008
3.75580 5.17601 2.54538 -0.013057 -0.018672 0.071633
9.84825 6.38278 9.23198 0.089004 0.050573 -0.033526
1.17470 1.99408 6.63135 0.067549 -0.019549 -0.026469
6.05815 1.61352 4.19709 0.117893 0.016994 0.001488
5.08682 7.51390 4.21050 -0.033817 0.023095 0.009975
6.52357 5.16248 1.35469 -0.018418 0.022577 -0.021393
1.87522 9.29527 6.77059 -0.053920 -0.090730 -0.070540
8.62045 -0.08410 3.66396 -0.124605 0.022303 0.023531
2.46979 6.91288 8.37513 -0.006697 -0.042822 0.028404
7.25670 7.87977 8.12743 0.059752 -0.057117 -0.126888
4.71532 0.58962 0.88902 -0.031115 0.072243 -0.021340
8.80234 1.54488 8.15383 0.091617 -0.158132 -0.090915
6.34830 3.86792 6.27696 0.151659 0.035816 0.094584
5.01245 6.39273 6.83580 -0.055636 0.061346 0.011793
9.23353 9.20861 6.59774 0.027194 0.043961 0.027585
3.91152 2.57926 7.86134 -0.089831 -0.045965 0.068228
7.88131 7.26186 2.82040 0.027098 -0.012969 0.025260
7.12948 4.40933 2.70479 0.026455 -0.069483 0.026018
9.34753 4.02903 1.37544 0.000105 -0.006303 0.110958
9.42007 4.82403 9.11078 0.005031 -0.014138 0.012372
8.83421 2.27598 9.62090 0.015438 -0.055548 -0.025285
3.61080 3.69095 3.21464 -0.101806 -0.124519 -0.059288
1.37514 2.58160 2.45192 -0.072588 0.142039 -0.042707
1.52150 0.56020 7.32009 0.024256 0.109499 0.038840
3.04926 0.95406 3.47147 0.048113 -0.061483 -0.070592
0.25920 6.73307 0.50429 -0.018954 -0.002930 0.042744
7.20044 1.47399 7.75539 -0.018242 0.065588 -0.027314
6.44117 9.24802 8.54881 0.042667 -0.025432 0.050431
9.49421 3.56688 3.90703 0.020724 -0.041571 0.010086
9.61860 1.01487 3.00266 0.143776 -0.114893 0.006462
4.90261 5.11337 1.36133 -0.013828 -0.024419 -0.056919
2.30004 5.59693 1.95215 -0.007653 -0.017795 0.020522
0.89517 6.49344 8.16877 0.105354 0.006117 0.052804
2.81007 6.84925 9.95685 0.035964 0.000781 -0.003379
2.55712 2.81494 6.94266 0.033379 -0.039590 -0.005659
0.98371 1.96758 5.02478 -0.035809 0.031324 -0.068146
4.98191 0.79307 5.14881 0.129705 -0.034006 -0.103319
6.69375 2.81071 5.08716 -0.148602 0.069906 0.121613
4.22941 6.26268 3.63693 0.042576 0.070786 0.038309
4.45215 8.87900 3.57667 0.005023 -0.009418 0.011193
7.08074 4.32498 0.06203 -0.057671 -0.038923 -0.042582
7.14079 6.71227 1.42845 0.030476 -0.035932 0.047191
2.72548 9.45998 5.41741 -0.056113 -0.074068 0.059386
0.48242 8.49177 6.47792 -0.050518 0.161206 -0.053874
7.12272 0.52106 3.63927 0.059536 0.069603 0.085649
8.64540 8.71312 2.82573 -0.013288 0.067877 -0.078665
2.67204 8.49024 7.93146 0.051067 -0.065598 0.035691
3.54662 6.04995 7.49261 -0.010471 -0.000829 0.045900
6.09535 6.73667 8.01585 0.056542 -0.022095 -0.011344
8.52804 7.35256 9.04081 -0.014321 0.041009 -0.019559
5.92918 1.10520 10.10501 0.011014 0.060638 0.021337
3.77395 1.92874 1.21376 0.034133 -0.018969 0.019230
9.21989 10.17127 7.95662 0.006848 0.020058 -0.055523
9.89339 2.40434 7.23851 0.032054 0.089773 -0.036701
7.77375 4.28863 6.93602 -0.126669 -0.060565 -0.011591
5.58509 5.24388 5.82436 0.065201 0.002947 0.048969
3.44068 3.30211 9.24777 0.003666 -0.086608 -0.178731
4.87753 7.66766 5.82454 -0.021623 0.028378 -0.011973
7.98454 8.17132 6.67723 -0.005575 -0.028783 0.098849
9.07780 10.04614 5.22388 -0.165198 0.036588 -0.121499
4.49796 1.00128 7.96884 -0.019968 0.114876 0.000176
5.22847 3.33205 7.32193 0.080479 0.015924 -0.018028
9.02034 6.12099 3.20443 -0.107704 0.018327 0.027884
6.67437 7.40349 3.90356 0.006055 -0.069723 0.009150
3.83523 9.57119 0.29891 -0.026028 0.012161 0.054426
4.07495 3.35784 9.98511 -0.046469 -0.054949 0.046201
8.57121 3.84220 6.59422 0.031162 0.083033 0.095845
3.45773 9.55146 9.61293 -0.047110 -0.022530 -0.126609
1.90818 8.11522 1.82635 -0.006975 0.037485 0.042726
5.37770 0.08470 2.08433 -0.037808 -0.006172 -0.027159
5.47677 2.20165 2.99188 -0.022555 0.004841 0.120152
-----------------------------------------------------------------------------------
total drift: 0.030182 -0.014438 -0.012794
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7350201601 eV
energy without entropy= -580.8194670716 energy(sigma->0) = -580.76316913
d Force = 0.2689963E-01[ 0.147E-01, 0.391E-01] d Energy = 0.2678149E-01 0.118E-03
d Force = 0.9386857E+01[ 0.939E+01, 0.938E+01] d Ewald = 0.9386977E+01-0.121E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026781 1 .order -0.026900 -0.039127 -0.014672
(g-gl).g = 0.802E-01 g.g = 0.815E-01 gl.gl = 0.999E-01
g(Force) = 0.815E-01 g(Stress)= 0.000E+00 ortho =-0.599E-04
gamma = 0.80199
trial = 0.48019
opt step = 0.78257 (harmonic = 0.76828) maximal distance =0.03150250
next E = -580.739610 (d E = -0.03137)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.3309365E-02 (-0.4743499E+00)
number of electron 389.9999967 magnetization
augmentation part 27.8375874 magnetization
free energy = -0.580731717623E+03 energy without entropy= -0.580816592331E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.8842775E-02 (-0.1049080E-01)
number of electron 389.9999968 magnetization
augmentation part 27.8373782 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8300
0.8300
free energy = -0.580740560398E+03 energy without entropy= -0.580824290433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.6981419E-03 (-0.4269451E-03)
number of electron 389.9999968 magnetization
augmentation part 27.8390168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
0.8408 0.8408
free energy = -0.580739862256E+03 energy without entropy= -0.580825170649E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3082167E-03 (-0.1872272E-03)
number of electron 389.9999968 magnetization
augmentation part 27.8365519 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1376
2.0131 0.9544 0.4455
free energy = -0.580739554039E+03 energy without entropy= -0.580823919520E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 5) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.1599761E-03 (-0.1159011E-03)
number of electron 389.9999968 magnetization
augmentation part 27.8368478 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0589
2.0765 0.8564 0.8564 0.4461
free energy = -0.580739394063E+03 energy without entropy= -0.580824513529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 6) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.2120985E-05 (-0.2301201E-04)
number of electron 389.9999968 magnetization
augmentation part 27.8370601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0554
2.2137 0.9423 0.9423 0.4438 0.7349
free energy = -0.580739396184E+03 energy without entropy= -0.580824616942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 28( 7) ---------------------------------------
eigenvalue-minimisations : 4360
total energy-change (2. order) : 0.5875612E-05 (-0.7370197E-05)
number of electron 389.9999968 magnetization
augmentation part 27.8370601 magnetization
free energy = -0.580739390309E+03 energy without entropy= -0.580824664571E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8664 2 -87.8043 3 -87.8161 4 -87.7717 5 -87.1942
6 -87.9858 7 -87.9385 8 -87.8798 9 -87.8014 10 -88.1075
11 -87.3133 12 -87.7860 13 -87.9565 14 -87.7152 15 -87.9401
16 -87.7841 17 -88.0591 18 -86.9674 19 -88.2760 20 -87.5083
21 -87.7508 22 -87.8015 23 -87.7418 24 -88.0921 25 -73.5943
26 -73.6076 27 -73.4116 28 -73.9082 29 -73.7129 30 -73.5326
31 -73.7069 32 -73.7147 33 -73.4983 34 -73.7678 35 -73.7244
36 -73.9132 37 -73.7027 38 -73.8972 39 -73.5747 40 -73.4668
41 -73.3895 42 -73.7129 43 -73.8253 44 -73.6440 45 -73.7088
46 -73.7473 47 -73.6041 48 -73.6511 49 -73.6894 50 -73.8356
51 -73.5250 52 -73.6592 53 -73.9467 54 -73.8094 55 -73.7321
56 -73.6774 57 -73.6996 58 -73.3609 59 -73.5813 60 -73.6937
61 -73.9744 62 -73.1143 63 -73.4068 64 -73.3351 65 -73.5113
66 -73.5647 67 -73.7532 68 -73.5828 69 -73.5385 70 -73.6576
71 -73.7091 72 -73.0803 73 -37.3273 74 -37.2903 75 -37.1855
76 -33.4516 77 -33.5834 78 -33.7587
E-fermi : 0.2220 XC(G=0): -8.4245 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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195 0.1068 1.81821
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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4 -19.0357 2.00000
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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
18.924 26.406 0.001 0.004 0.003 0.002 0.008 0.006
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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 486.74247 486.74247 486.74247
Ewald -3264.22741 -3733.82571 -4939.30194 -135.98449 -680.70060 -663.42048
Hartree 4110.76072 4020.69721 3191.93903 -69.44642 -692.15296 -419.00130
E(xc) -1812.02519 -1812.58467 -1812.39988 -0.13834 -0.13600 -0.06716
Local -6526.06512 -6013.23109 -3969.75938 197.96160 1394.29649 1077.46370
n-local -415.93205 -430.33185 -446.17541 -2.90872 10.35849 -5.69142
augment 209.75316 213.52729 214.37074 0.84828 -2.45736 0.37343
Kinetic 7184.30139 7249.84004 7268.78559 14.15881 -42.29827 11.49232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6920297 -19.1663176 -5.7987803 4.4907283 -13.0902118 1.1491016
in kB -40.1839904 -28.8542734 -8.7298768 6.7606467 -19.7068919 1.7299353
external PRESSURE = -25.9227135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.655E+02 -.116E+02 -.513E+02 0.643E+02 0.110E+02 0.495E+02 0.117E+01 0.612E+00 0.177E+01 -.474E-02 0.907E-03 0.245E-02
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0.279E+02 -.359E+01 0.396E+02 -.291E+02 0.236E+01 -.400E+02 0.123E+01 0.113E+01 0.387E+00 0.378E-02 -.427E-03 -.116E-02
0.354E+02 0.286E+02 0.378E+02 -.347E+02 -.279E+02 -.383E+02 -.913E+00 -.756E+00 0.479E+00 0.779E-02 0.382E-03 -.118E-02
0.157E+02 -.118E+03 -.976E+02 -.143E+02 0.122E+03 0.984E+02 -.138E+01 -.387E+01 -.919E+00 0.234E-02 -.140E-03 0.472E-02
0.613E+00 0.405E+02 -.250E+02 0.348E-01 -.387E+02 0.289E+02 -.724E+00 -.190E+01 -.380E+01 -.253E-02 0.389E-03 -.112E-02
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-----------------------------------------------------------------------------------------------
-.212E+02 -.130E+01 0.159E+02 -.180E-12 0.307E-12 -.320E-12 0.212E+02 0.127E+01 -.159E+02 0.704E-02 0.869E-02 -.354E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77642 4.53359 2.82414 -0.033906 0.071743 0.002514
8.64920 3.82404 10.11910 0.081280 0.075467 0.021760
2.96853 2.30814 2.57935 0.084627 -0.094431 0.020201
3.80744 10.11361 4.42897 -0.186122 -0.038835 -0.063498
1.80479 6.87683 1.04990 0.031789 0.031903 -0.075830
6.02292 0.62645 8.54277 -0.079327 -0.035982 0.009178
0.25804 2.27486 3.59453 0.124845 -0.057191 0.014126
3.75599 5.17581 2.54625 -0.043650 -0.095960 0.015789
9.84748 6.38273 9.23430 0.167281 0.056169 -0.094269
1.17730 1.99412 6.62887 0.023022 -0.039637 0.063034
6.05728 1.61538 4.19763 0.041832 0.080458 0.021009
5.08734 7.51605 4.21029 -0.106967 -0.045505 -0.011611
6.52504 5.16060 1.35416 -0.063139 0.020613 -0.012067
1.87807 9.29432 6.77233 -0.169352 -0.097115 -0.073786
8.62117 -0.08304 3.66053 -0.152220 0.045487 0.109564
2.47261 6.91209 8.37664 -0.078754 -0.030507 0.038983
7.25593 7.87968 8.12755 0.129121 -0.045253 -0.138537
4.71343 0.58969 0.88844 -0.000490 0.076128 -0.016417
8.80301 1.54479 8.15404 0.157070 -0.161067 -0.146895
6.35101 3.86868 6.28030 0.228963 0.050084 0.068447
5.01382 6.39269 6.83492 -0.100911 0.042070 0.018550
9.23225 9.20718 6.59699 0.171583 0.100859 0.043975
3.91346 2.58082 7.86199 -0.117429 -0.080690 0.040478
7.88138 7.26062 2.82243 0.056434 -0.049938 0.007093
7.12791 4.40655 2.70543 0.055318 -0.068927 0.011801
9.34798 4.02756 1.37426 -0.021711 0.010040 0.188439
9.41991 4.82516 9.11197 0.008237 -0.036176 0.003835
8.83507 2.27689 9.62010 0.013674 -0.085900 -0.022709
3.60619 3.68897 3.21434 -0.075119 -0.076784 -0.066678
1.37560 2.58515 2.44714 -0.201452 0.139276 -0.009286
1.52196 0.55882 7.32063 0.026900 0.193142 0.012773
3.04044 0.94760 3.46439 0.101841 -0.070926 -0.011418
0.25886 6.73388 0.50486 -0.014468 0.004088 0.081291
7.20163 1.47580 7.75414 -0.045699 0.047408 -0.016085
6.44225 9.24898 8.55009 0.047493 -0.040704 0.039734
9.49177 3.56470 3.91001 0.028925 -0.043980 -0.031700
9.62485 1.01241 3.00035 0.103056 -0.143508 0.005498
4.90327 5.11377 1.36120 -0.005918 -0.033894 -0.045083
2.30024 5.59900 1.95272 0.006029 -0.041933 0.041553
0.89609 6.49232 8.17135 0.153292 0.024275 0.062938
2.81138 6.84912 9.95961 0.033832 0.010472 -0.045403
2.55984 2.81572 6.94217 -0.001420 -0.063095 -0.031363
0.98406 1.96707 5.02310 -0.038736 0.045594 -0.118432
4.98079 0.79155 5.14690 0.119999 -0.020206 -0.105754
6.69206 2.81214 5.08757 -0.126996 0.105668 0.170179
4.23048 6.26016 3.63637 0.113400 0.204646 0.129482
4.45074 8.88080 3.57590 0.034824 -0.078404 0.013471
7.08206 4.32418 0.06049 -0.102610 -0.020552 -0.022961
7.14399 6.70948 1.43017 0.016439 -0.028493 0.030864
2.72432 9.45733 5.41781 0.000680 -0.045929 0.000403
0.48297 8.49163 6.48059 -0.040828 0.177404 -0.057823
7.12449 0.53323 3.63552 0.213297 -0.063595 0.040620
8.64529 8.71146 2.82587 -0.020721 0.118639 -0.072835
2.67590 8.49127 7.93252 0.059870 -0.131093 0.070834
3.54788 6.04871 7.49240 -0.005927 0.017049 0.050180
6.09503 6.73621 8.01558 0.088139 -0.002028 0.008742
8.53072 7.35260 9.03907 -0.108799 0.083814 -0.038242
5.92818 1.10643 10.10529 0.014276 0.044434 -0.030903
3.77459 1.93056 1.21245 0.028811 -0.032310 0.040235
9.22158 10.17083 7.95549 -0.020772 0.061011 -0.037823
9.89380 2.40701 7.23794 0.080788 0.039539 -0.044776
7.77805 4.28994 6.94340 -0.348161 -0.025589 -0.026166
5.58446 5.24222 5.82523 0.101049 0.022153 0.039804
3.43866 3.29962 9.24769 -0.025974 -0.073985 -0.210938
4.87916 7.66834 5.82507 -0.024312 0.032762 -0.042830
7.98520 8.17371 6.67665 -0.128719 -0.128427 0.150554
9.07435 10.04394 5.22386 -0.181525 0.070661 -0.235959
4.49850 1.00042 7.96665 -0.005692 0.147240 0.003873
5.22868 3.33369 7.32048 0.070197 -0.009542 0.039813
9.01935 6.11836 3.20717 -0.112938 0.022620 0.026727
6.67454 7.40423 3.90431 -0.006764 -0.061877 0.015284
3.83342 9.57241 0.29741 -0.069777 -0.000881 -0.029115
4.06978 3.35561 9.98595 -0.006865 -0.051425 0.098632
8.57441 3.84825 6.60060 0.142619 0.016933 0.048460
3.45581 9.55018 9.60937 -0.008256 -0.016920 -0.041742
1.90798 8.11486 1.82740 -0.009792 0.063198 0.053827
5.37735 0.08061 2.08352 -0.053072 0.014754 -0.049868
5.46635 2.20501 2.99828 -0.015545 0.001391 0.104255
-----------------------------------------------------------------------------------
total drift: 0.020436 -0.030024 -0.002660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7393903086 eV
energy without entropy= -580.8246645706 energy(sigma->0) = -580.76781506
d Force = 0.4354739E-02[-0.530E-03, 0.924E-02] d Energy = 0.4370149E-02-0.154E-04
d Force = 0.5913577E+01[ 0.591E+01, 0.591E+01] d Ewald = 0.5913614E+01-0.364E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1557280E-02 (-0.1226812E+01)
number of electron 389.9999937 magnetization
augmentation part 27.8348118 magnetization
free energy = -0.580740953464E+03 energy without entropy= -0.580826017364E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.2296774E-01 (-0.2680638E-01)
number of electron 389.9999938 magnetization
augmentation part 27.8362829 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8471
0.8471
free energy = -0.580763921208E+03 energy without entropy= -0.580846402597E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1845832E-02 (-0.6403971E-03)
number of electron 389.9999938 magnetization
augmentation part 27.8363431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
1.1159 1.1159
free energy = -0.580762075376E+03 energy without entropy= -0.580844820209E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.7932205E-03 (-0.5333713E-03)
number of electron 389.9999938 magnetization
augmentation part 27.8321642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1575
2.0033 0.9785 0.4907
free energy = -0.580761282155E+03 energy without entropy= -0.580841158225E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 5) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.3857627E-03 (-0.2796081E-03)
number of electron 389.9999938 magnetization
augmentation part 27.8340820 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0439
2.1062 0.7951 0.7951 0.4792
free energy = -0.580760896392E+03 energy without entropy= -0.580840538104E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.5082566E-04 (-0.5225176E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8341574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0154
2.1898 0.8120 0.8120 0.7875 0.4759
free energy = -0.580760845567E+03 energy without entropy= -0.580839655933E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 7) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) : 0.6583629E-04 (-0.1536992E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8341557 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1084
2.3331 1.1274 1.1274 0.4794 0.7915 0.7915
free energy = -0.580760779730E+03 energy without entropy= -0.580838742076E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 8) ---------------------------------------
eigenvalue-minimisations : 4136
total energy-change (2. order) : 0.1053826E-03 (-0.3947476E-05)
number of electron 389.9999938 magnetization
augmentation part 27.8342816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1808
2.4616 1.6770 1.1153 0.8704 0.8704 0.4863 0.7846
free energy = -0.580760674348E+03 energy without entropy= -0.580837097038E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 9) ---------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.9853981E-04 (-0.1369592E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8342120 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
2.5375 1.6464 1.1289 0.9243 0.9243 0.6987 0.4794 0.5773
free energy = -0.580760575808E+03 energy without entropy= -0.580835105728E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 10) ---------------------------------------
eigenvalue-minimisations : 5416
total energy-change (2. order) : 0.8141737E-04 (-0.1144856E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8342464 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2429
2.3703 2.3703 1.2694 1.2694 0.4853 0.8129 0.8129 0.8977 0.8977
free energy = -0.580760494391E+03 energy without entropy= -0.580833301529E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 11) ---------------------------------------
eigenvalue-minimisations : 5000
total energy-change (2. order) : 0.1334281E-03 (-0.3048177E-05)
number of electron 389.9999938 magnetization
augmentation part 27.8340996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4396
4.4887 2.5576 1.3387 1.3387 0.4847 0.9157 0.9157 0.8798 0.7383 0.7383
free energy = -0.580760360963E+03 energy without entropy= -0.580830415663E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 12) ---------------------------------------
eigenvalue-minimisations : 5072
total energy-change (2. order) : 0.1571114E-03 (-0.2840379E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8338503 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4037
5.2444 2.5706 1.5954 1.0638 0.9707 0.9707 0.7024 0.7024 0.7236 0.4827
0.4135
free energy = -0.580760203851E+03 energy without entropy= -0.580826479261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 13) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.3755558E-05 (-0.5500458E-04)
number of electron 389.9999938 magnetization
augmentation part 27.8339311 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3580
5.0751 2.5644 1.3624 1.3624 1.0233 1.0233 0.7883 0.7883 0.4847 0.6644
0.5799 0.5799
free energy = -0.580760200096E+03 energy without entropy= -0.580824971973E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 29( 14) ---------------------------------------
eigenvalue-minimisations : 3928
total energy-change (2. order) : 0.6330847E-05 (-0.6528970E-05)
number of electron 389.9999938 magnetization
augmentation part 27.8339311 magnetization
free energy = -0.580760193765E+03 energy without entropy= -0.580824660920E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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31 -73.7298 32 -73.7196 33 -73.5546 34 -73.7466 35 -73.7034
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71 -73.7015 72 -72.9932 73 -37.2219 74 -37.3075 75 -37.0908
76 -33.4628 77 -33.4490 78 -33.7071
E-fermi : 0.2917 XC(G=0): -8.4251 alpha+bet : -8.9420
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
18.924 26.406 0.001 0.004 0.003 0.002 0.007 0.006
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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 486.74247 486.74247 486.74247
Ewald -3263.11738 -3740.92851 -4938.88866 -139.07189 -679.93764 -662.83195
Hartree 4108.71631 4016.27010 3193.12496 -70.94048 -689.96600 -418.41627
E(xc) -1811.94927 -1812.49740 -1812.31650 -0.13333 -0.13827 -0.06733
Local -6524.69510 -6002.28240 -3971.39437 202.66126 1391.03818 1076.24001
n-local -415.71320 -430.53062 -446.09781 -3.12751 10.26735 -5.65589
augment 209.72514 213.55981 214.34747 0.85940 -2.42320 0.36708
Kinetic 7183.59725 7249.90308 7268.33230 14.24032 -41.89520 11.31637
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.6937817 -19.7634622 -6.1501336 4.4877795 -13.0547832 0.9520143
in kB -40.1866280 -29.7532554 -9.2588279 6.7562075 -19.6535553 1.4332268
external PRESSURE = -26.3995704 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.657E+02 -.116E+02 -.513E+02 0.644E+02 0.110E+02 0.495E+02 0.128E+01 0.580E+00 0.181E+01 0.723E-03 0.490E-02 0.294E-02
-.316E+02 0.571E+02 0.728E+00 0.329E+02 -.532E+02 0.701E-02 -.130E+01 -.393E+01 -.577E+00 0.201E-02 0.880E-02 -.675E-02
0.280E+02 -.249E+01 0.387E+02 -.290E+02 0.141E+01 -.393E+02 0.104E+01 0.101E+01 0.503E+00 -.109E-01 0.803E-02 0.633E-02
0.354E+02 0.273E+02 0.369E+02 -.345E+02 -.267E+02 -.376E+02 -.800E+00 -.618E+00 0.640E+00 -.389E-02 -.464E-02 0.512E-02
0.157E+02 -.118E+03 -.975E+02 -.143E+02 0.122E+03 0.985E+02 -.137E+01 -.391E+01 -.926E+00 -.106E-01 -.340E-02 -.366E-03
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-----------------------------------------------------------------------------------------------
-.223E+02 -.205E+01 0.155E+02 -.217E-12 -.693E-13 -.199E-12 0.222E+02 0.199E+01 -.155E+02 0.111E+00 0.373E-01 -.294E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77439 4.53144 2.82544 -0.016618 -0.022271 0.061098
8.65094 3.82541 10.11758 0.008833 -0.099509 0.151436
2.96553 2.30367 2.57689 0.033507 -0.071837 -0.072651
3.79959 10.11343 4.42655 0.036971 -0.030735 -0.089736
1.80411 6.87927 1.05010 0.112063 -0.002907 0.018661
6.02246 0.62732 8.54044 -0.099052 0.027311 0.128906
0.26111 2.27564 3.58979 0.020001 -0.081199 0.008563
3.75533 5.17347 2.54785 0.009501 -0.069420 0.039144
9.84997 6.38386 9.23561 0.075579 0.064278 -0.045974
1.18152 1.99333 6.62667 -0.003563 0.078227 -0.028054
6.05693 1.61978 4.19884 -0.025941 0.122759 0.013087
5.08581 7.51817 4.20973 -0.046080 0.008135 -0.002861
6.52579 5.15833 1.35314 -0.067430 -0.027535 0.046019
1.87854 9.29086 6.77325 0.018038 0.095701 0.083429
8.61893 -0.08053 3.65795 -0.037530 0.052535 -0.081508
2.47497 6.91030 8.37965 0.105462 0.001401 0.035111
7.25760 7.87858 8.12473 -0.066636 0.019135 0.013828
4.71070 0.59142 0.88725 0.093619 -0.041829 0.004569
8.80734 1.54119 8.15118 0.030656 0.073374 -0.090968
6.35982 3.87086 6.28658 -0.208556 -0.026295 0.002806
5.01364 6.39354 6.83405 -0.033447 -0.023590 -0.008115
9.23410 9.20729 6.59686 -0.049830 0.178158 -0.094016
3.91373 2.58132 7.86378 0.071890 -0.056872 -0.082830
7.88269 7.25776 2.82551 0.012507 0.067636 0.012559
7.12683 4.40106 2.70661 0.029677 -0.032547 -0.053406
9.34815 4.02566 1.37661 -0.045311 0.025946 0.102471
9.41986 4.82600 9.11376 0.081750 0.079138 -0.069836
8.83661 2.27634 9.61845 0.030628 -0.058721 -0.053026
3.59794 3.68448 3.21247 -0.011411 0.048296 -0.035706
1.37194 2.59324 2.44007 -0.095428 0.094564 -0.001061
1.52320 0.56098 7.32167 0.048134 -0.021049 -0.027102
3.02993 0.93677 3.45395 0.081079 -0.024533 0.028660
0.25806 6.73513 0.50742 -0.040190 -0.003881 0.032501
7.20238 1.47942 7.75200 0.043734 -0.010201 -0.001666
6.44483 9.24948 8.55278 0.084777 -0.080093 -0.005641
9.48889 3.56062 3.91362 0.010885 -0.009399 -0.102392
9.63605 1.00578 2.99715 0.052835 -0.163878 0.041570
4.90409 5.11361 1.36006 -0.054609 -0.035219 0.018105
2.30065 5.60106 1.95443 -0.008264 -0.009450 0.025095
0.90071 6.49125 8.17640 0.060963 0.023550 0.003650
2.81400 6.84916 9.96262 0.004033 0.004489 -0.068059
2.56373 2.81549 6.94079 -0.101911 -0.078832 -0.110020
0.98374 1.96733 5.01814 0.031701 0.021169 0.045806
4.98176 0.78892 5.14189 -0.010365 -0.082560 -0.122127
6.68689 2.81647 5.09182 -0.039978 0.065871 0.131697
4.23447 6.26092 3.63835 0.018141 0.040152 0.021166
4.44945 8.88171 3.57508 0.013828 -0.100929 0.044646
7.08175 4.32259 0.05778 -0.062097 0.000444 -0.007394
7.14896 6.70485 1.43331 -0.003816 -0.025417 -0.015664
2.72268 9.45253 5.41840 -0.036250 -0.043310 0.013710
0.48289 8.49523 6.48319 -0.060442 0.046133 -0.085644
7.13163 0.54938 3.63101 0.155120 -0.070478 0.022701
8.64468 8.71162 2.82451 -0.055327 0.089444 -0.051853
2.68274 8.48993 7.93557 -0.067352 -0.092737 -0.028683
3.54955 6.04728 7.49319 -0.060793 0.041404 0.075607
6.09647 6.73551 8.01537 0.087525 0.009477 0.000993
8.53224 7.35447 9.03576 0.000452 0.018641 -0.002786
5.92705 1.10915 10.10503 0.014538 0.010411 -0.126998
3.77614 1.93249 1.21142 -0.025114 0.015397 0.087659
9.22356 10.17151 7.95305 0.015216 -0.034752 -0.049279
9.89612 2.41171 7.23617 0.091842 -0.034598 -0.043222
7.77677 4.29128 6.95345 0.037592 -0.027187 -0.008732
5.58572 5.24032 5.82733 0.142835 0.095960 0.045057
3.43519 3.29446 9.24304 0.044860 0.021569 0.052147
4.88097 7.67003 5.82492 -0.040567 0.022381 -0.009465
7.98339 8.17439 6.67905 0.034527 -0.064281 -0.000354
9.06549 10.04230 5.21876 -0.085866 -0.040217 0.075419
4.49915 1.00233 7.96359 0.017500 0.081865 -0.002899
5.23050 3.33586 7.31926 0.022107 -0.051652 0.107479
9.01551 6.11505 3.21168 -0.041572 0.011426 0.050056
6.67465 7.40397 3.90572 -0.012214 -0.051704 0.007237
3.82930 9.57414 0.29463 -0.106470 0.011033 -0.140657
4.06218 3.35128 9.98928 -0.128785 -0.082267 -0.040519
8.58207 3.85732 6.61082 0.011914 0.078188 0.111228
3.45286 9.54799 9.60334 0.050248 0.009144 0.089210
1.90749 8.11569 1.83007 -0.016099 0.068335 0.044028
5.37571 0.07505 2.08128 -0.094447 0.057825 -0.111256
5.45103 2.20988 3.00973 0.012289 0.002986 0.075048
-----------------------------------------------------------------------------------
total drift: 0.045400 -0.021281 -0.015096
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7601937649 eV
energy without entropy= -580.8246609204 energy(sigma->0) = -580.78168282
d Force = 0.2066386E-01[ 0.659E-02, 0.347E-01] d Energy = 0.2080346E-01-0.140E-03
d Force = 0.5579508E+01[ 0.561E+01, 0.555E+01] d Ewald = 0.5579587E+01-0.786E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.020803 1 .order -0.020664 -0.034737 -0.006591
(g-gl).g = 0.797E-01 g.g = 0.797E-01 gl.gl = 0.815E-01
g(Force) = 0.797E-01 g(Stress)= 0.000E+00 ortho =-0.175E-02
gamma = 0.97697
trial = 0.44534
opt step = 0.54595 (harmonic = 0.54963) maximal distance =0.01979652
next E = -580.760940 (d E = -0.02155)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 1) ---------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.2577913E-03 (-0.6256983E-01)
number of electron 389.9999932 magnetization
augmentation part 27.8333700 magnetization
free energy = -0.580759942304E+03 energy without entropy= -0.580823649719E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1126258E-02 (-0.1360260E-02)
number of electron 389.9999932 magnetization
augmentation part 27.8332804 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8560
0.8560
free energy = -0.580761068562E+03 energy without entropy= -0.580823759367E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1153339E-03 (-0.3214911E-04)
number of electron 389.9999932 magnetization
augmentation part 27.8334072 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
1.0479 1.4853
free energy = -0.580760953228E+03 energy without entropy= -0.580823188483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 4) ---------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.8931261E-04 (-0.2471115E-04)
number of electron 389.9999932 magnetization
augmentation part 27.8327647 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
2.0543 0.9696 0.6389
free energy = -0.580760863916E+03 energy without entropy= -0.580821957562E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 5) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2510693E-04 (-0.1508478E-04)
number of electron 389.9999932 magnetization
augmentation part 27.8332271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0609
2.1622 0.7784 0.7784 0.5244
free energy = -0.580760838809E+03 energy without entropy= -0.580821427968E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 6) ---------------------------------------
eigenvalue-minimisations : 3880
total energy-change (2. order) : 0.1428620E-04 (-0.3541210E-05)
number of electron 389.9999932 magnetization
augmentation part 27.8331554 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0532
2.2863 0.7961 0.7961 0.7846 0.6032
free energy = -0.580760824523E+03 energy without entropy= -0.580821018606E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 7) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.1954707E-04 (-0.6932038E-06)
number of electron 389.9999932 magnetization
augmentation part 27.8331340 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
2.6436 1.3076 1.3076 0.7758 0.7758 0.5367
free energy = -0.580760804976E+03 energy without entropy= -0.580820478853E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 8) ---------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.3841327E-04 (-0.4703630E-05)
number of electron 389.9999932 magnetization
augmentation part 27.8331794 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.9868 1.7183 1.0520 0.8548 0.8548 0.6019 0.6019
free energy = -0.580760766562E+03 energy without entropy= -0.580819116954E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 9) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.2031356E-04 (-0.9678998E-05)
number of electron 389.9999932 magnetization
augmentation part 27.8330891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3236
3.3515 1.8768 1.1522 1.1522 0.9815 0.7626 0.7626 0.5495
free energy = -0.580760746249E+03 energy without entropy= -0.580817915705E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 30( 10) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2097077E-06 (-0.6196527E-05)
number of electron 389.9999932 magnetization
augmentation part 27.8330891 magnetization
free energy = -0.580760746039E+03 energy without entropy= -0.580817537364E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
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(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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3262.88248 -3742.52018 -4938.80158 -139.75880 -679.75174 -662.69202
Hartree 4108.30849 4015.22530 3193.34906 -71.26655 -689.50902 -418.33290
E(xc) -1811.93237 -1812.47799 -1812.29976 -0.13252 -0.13819 -0.06770
Local -6524.38381 -5999.80880 -3971.72088 203.75124 1390.35438 1076.06462
n-local -415.65308 -430.58505 -446.05199 -3.17613 10.24232 -5.63898
augment 209.71309 213.57198 214.33767 0.85731 -2.41615 0.36033
Kinetic 7183.37095 7249.97549 7268.24119 14.21689 -41.83226 11.21904
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.7167486 -19.8767774 -6.2038229 4.4914375 -13.0506479 0.9123993
in kB -40.2212039 -29.9238478 -9.3396555 6.7617145 -19.6473298 1.3735877
external PRESSURE = -26.4949024 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.225E+02 -.221E+01 0.155E+02 0.487E-12 -.336E-12 -.195E-12 0.225E+02 0.216E+01 -.155E+02 0.356E-01 0.137E-01 -.456E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77394 4.53095 2.82573 -0.014561 -0.041980 0.072753
8.65134 3.82572 10.11724 -0.006270 -0.143228 0.187520
2.96485 2.30266 2.57633 0.030150 -0.074442 -0.103527
3.79782 10.11339 4.42601 0.087661 -0.030840 -0.100130
1.80395 6.87982 1.05014 0.135414 -0.009922 0.040238
6.02236 0.62752 8.53992 -0.127269 0.051923 0.164074
0.26180 2.27581 3.58872 0.003931 -0.090728 0.001543
3.75518 5.17294 2.54821 0.019725 -0.067847 0.044329
9.85054 6.38412 9.23590 0.062299 0.072197 -0.033263
1.18247 1.99315 6.62617 0.003728 0.103496 -0.046808
6.05685 1.62077 4.19912 -0.049868 0.124057 0.007293
5.08546 7.51865 4.20961 -0.038144 0.030622 -0.007027
6.52596 5.15782 1.35291 -0.075989 -0.039781 0.060105
1.87865 9.29007 6.77346 0.064641 0.139386 0.116822
8.61842 -0.07996 3.65737 -0.015355 0.055877 -0.127709
2.47550 6.90990 8.38033 0.146758 0.012009 0.037628
7.25798 7.87833 8.12410 -0.112086 0.044544 0.053003
4.71008 0.59181 0.88698 0.121675 -0.073958 0.017753
8.80832 1.54038 8.15053 -0.001992 0.120489 -0.075522
6.36181 3.87135 6.28800 -0.349587 -0.076235 -0.007368
5.01360 6.39373 6.83385 -0.031643 -0.026836 -0.006869
9.23452 9.20731 6.59683 -0.093719 0.196403 -0.126049
3.91379 2.58143 7.86419 0.119592 -0.057494 -0.096924
7.88299 7.25711 2.82620 -0.000218 0.098175 0.011937
7.12659 4.39982 2.70688 0.026477 -0.023056 -0.067742
9.34819 4.02523 1.37714 -0.050697 0.030538 0.081993
9.41985 4.82619 9.11416 0.095597 0.103044 -0.090018
8.83696 2.27622 9.61808 0.034984 -0.049698 -0.060762
3.59607 3.68347 3.21205 0.003695 0.081379 -0.026930
1.37112 2.59506 2.43848 -0.077583 0.085429 0.004525
1.52348 0.56147 7.32191 0.047907 -0.066818 -0.036256
3.02755 0.93432 3.45159 0.074189 -0.011929 0.040843
0.25788 6.73541 0.50800 -0.049577 -0.006784 0.019901
7.20254 1.48024 7.75151 0.077047 -0.019538 -0.001503
6.44541 9.24959 8.55338 0.098922 -0.098452 -0.020182
9.48824 3.55969 3.91444 0.005355 0.001404 -0.117339
9.63858 1.00428 2.99642 0.040070 -0.168207 0.050375
4.90427 5.11358 1.35980 -0.062286 -0.033618 0.032582
2.30074 5.60153 1.95482 -0.013161 -0.001245 0.021230
0.90176 6.49100 8.17754 0.036024 0.020767 -0.009765
2.81459 6.84917 9.96330 -0.004325 0.002419 -0.074221
2.56460 2.81543 6.94048 -0.131343 -0.081686 -0.131946
0.98366 1.96738 5.01702 0.044088 0.016851 0.082811
4.98198 0.78833 5.14076 -0.036484 -0.094489 -0.125757
6.68572 2.81745 5.09278 -0.012466 0.069555 0.130927
4.23537 6.26109 3.63880 -0.002191 0.001634 -0.000705
4.44916 8.88191 3.57490 0.010158 -0.112871 0.056471
7.08169 4.32223 0.05717 -0.049333 0.006061 -0.005785
7.15008 6.70381 1.43402 -0.006928 -0.025467 -0.026733
2.72231 9.45144 5.41853 -0.047603 -0.043814 0.019308
0.48287 8.49604 6.48378 -0.068694 0.016918 -0.092101
7.13324 0.55303 3.62999 0.146321 -0.072498 0.021652
8.64454 8.71166 2.82420 -0.062081 0.081020 -0.047252
2.68429 8.48962 7.93626 -0.097373 -0.087556 -0.051673
3.54993 6.04696 7.49336 -0.067902 0.046317 0.077611
6.09679 6.73535 8.01532 0.088954 0.007516 -0.003376
8.53258 7.35490 9.03501 0.024200 0.001709 0.004596
5.92679 1.10976 10.10497 0.022466 0.003228 -0.155589
3.77649 1.93293 1.21119 -0.041346 0.031838 0.103824
9.22401 10.17167 7.95250 0.023209 -0.056764 -0.051883
9.89665 2.41277 7.23576 0.087077 -0.046937 -0.042662
7.77648 4.29158 6.95572 0.136471 -0.018365 -0.002917
5.58600 5.23989 5.82781 0.167767 0.112272 0.040031
3.43441 3.29329 9.24199 0.058698 0.045536 0.108860
4.88138 7.67041 5.82489 -0.041449 0.013827 0.002500
7.98298 8.17454 6.67959 0.070215 -0.052471 -0.035392
9.06349 10.04193 5.21761 -0.063922 -0.064265 0.145965
4.49930 1.00277 7.96290 0.025121 0.062502 -0.005671
5.23091 3.33635 7.31898 0.026707 -0.044376 0.108759
9.01464 6.11431 3.21270 -0.024802 0.007704 0.056349
6.67467 7.40392 3.90604 -0.010374 -0.052326 0.006288
3.82837 9.57453 0.29400 -0.116748 0.008598 -0.168778
4.06047 3.35031 9.99003 -0.158223 -0.092072 -0.073702
8.58380 3.85937 6.61313 -0.012208 0.089175 0.123473
3.45219 9.54749 9.60198 0.063207 0.017576 0.119760
1.90738 8.11588 1.83068 -0.018176 0.069283 0.041551
5.37534 0.07379 2.08078 -0.106429 0.069806 -0.128561
5.44756 2.21098 3.01232 0.019906 0.005506 0.069211
-----------------------------------------------------------------------------------
total drift: 0.052879 -0.027858 -0.009464
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7607460391 eV
energy without entropy= -580.8175373642 energy(sigma->0) = -580.77967648
d Force = 0.7471664E-03[ 0.535E-05, 0.149E-02] d Energy = 0.5522742E-03 0.195E-03
d Force = 0.1269612E+01[ 0.127E+01, 0.127E+01] d Ewald = 0.1269615E+01-0.344E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1775134E-02 (-0.1065878E+01)
number of electron 389.9999906 magnetization
augmentation part 27.8384990 magnetization
free energy = -0.580758971115E+03 energy without entropy= -0.580820845731E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.1964334E-01 (-0.2366251E-01)
number of electron 389.9999906 magnetization
augmentation part 27.8417916 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8701
0.8701
free energy = -0.580778614459E+03 energy without entropy= -0.580845410662E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2267548E-02 (-0.7355965E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8373864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0580
1.0580 1.0580
free energy = -0.580776346911E+03 energy without entropy= -0.580845585424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 4) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.1412461E-02 (-0.5336127E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8396541 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
1.9793 0.9680 0.5131
free energy = -0.580774934450E+03 energy without entropy= -0.580849833688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 5) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1273322E-02 (-0.2625400E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8375213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0712
2.0905 0.8625 0.8625 0.4693
free energy = -0.580773661128E+03 energy without entropy= -0.580853094176E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.4529432E-03 (-0.1589336E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8377802 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.1954 0.9396 0.9396 0.4646 0.6199
free energy = -0.580773208184E+03 energy without entropy= -0.580855674929E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 7) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.5848969E-03 (-0.2407064E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8382529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1928
2.5477 1.3021 1.3021 0.4821 0.7615 0.7615
free energy = -0.580772623288E+03 energy without entropy= -0.580858054942E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 8) ---------------------------------------
eigenvalue-minimisations : 6416
total energy-change (2. order) : 0.9468876E-03 (-0.6066962E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8383106 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2186
2.1460 2.1460 1.0596 1.0596 1.0103 0.4788 0.6297
free energy = -0.580771676400E+03 energy without entropy= -0.580862458191E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 9) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.2171511E-03 (-0.1361803E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8380759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2547
2.7901 2.1351 1.2147 1.2147 0.9303 0.4766 0.6382 0.6382
free energy = -0.580771459249E+03 energy without entropy= -0.580864384291E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 10) ---------------------------------------
eigenvalue-minimisations : 5120
total energy-change (2. order) : 0.1909663E-03 (-0.1520978E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8379733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2015
2.1970 1.8200 1.6282 1.6282 0.8860 0.7714 0.7714 0.6386 0.4727
free energy = -0.580771268283E+03 energy without entropy= -0.580866216780E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 11) ---------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) :-0.4958807E-04 (-0.2844726E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8379683 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2683
2.2121 2.2121 2.0623 2.0623 0.8791 0.8791 0.9061 0.5581 0.4936 0.4175
free energy = -0.580771317871E+03 energy without entropy= -0.580865120222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 12) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.9625751E-04 (-0.1360277E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8381030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
3.7640 2.7713 2.0144 1.1669 1.1669 0.9529 0.8018 0.8018 0.5512 0.5512
0.4533
free energy = -0.580771221613E+03 energy without entropy= -0.580866089937E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 13) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2202993E-04 (-0.6971252E-05)
number of electron 389.9999906 magnetization
augmentation part 27.8380946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
4.4151 2.5980 1.9126 1.4733 1.4733 0.8673 0.8673 0.8906 0.8906 0.5312
0.5312 0.4568
free energy = -0.580771199583E+03 energy without entropy= -0.580866825071E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 14) ---------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) :-0.9269352E-05 (-0.1351032E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8380590 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4573
4.4340 2.8635 2.8635 1.4690 1.4690 0.9757 0.9757 0.7534 0.7534 0.8200
0.5564 0.5564 0.4548
free energy = -0.580771208853E+03 energy without entropy= -0.580867012522E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 31( 15) ---------------------------------------
eigenvalue-minimisations : 2808
total energy-change (2. order) : 0.7826282E-05 (-0.1128913E-05)
number of electron 389.9999906 magnetization
augmentation part 27.8380590 magnetization
free energy = -0.580771201026E+03 energy without entropy= -0.580866929654E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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21 -87.7611 22 -87.8116 23 -87.7544 24 -88.0423 25 -73.5575
26 -73.5821 27 -73.3618 28 -73.8551 29 -73.7321 30 -73.5268
31 -73.7200 32 -73.8153 33 -73.4815 34 -73.7385 35 -73.6874
36 -73.8671 37 -73.6430 38 -73.8748 39 -73.5454 40 -73.4975
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51 -73.5880 52 -73.7062 53 -73.8989 54 -73.8338 55 -73.7604
56 -73.6409 57 -73.6196 58 -73.3967 59 -73.6565 60 -73.7494
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66 -73.5156 67 -73.7311 68 -73.6531 69 -73.5699 70 -73.6397
71 -73.6437 72 -73.0927 73 -37.3422 74 -37.2878 75 -37.2192
76 -33.4448 77 -33.6323 78 -33.8412
E-fermi : 0.1813 XC(G=0): -8.4252 alpha+bet : -8.9420
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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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 486.74247 486.74247 486.74247
Ewald -3266.10794 -3744.98576 -4934.95869 -145.94891 -679.68716 -663.53199
Hartree 4111.40293 4012.98386 3190.73818 -72.55084 -688.52173 -417.26319
E(xc) -1811.95968 -1812.51770 -1812.34521 -0.12401 -0.13657 -0.06336
Local -6525.34783 -5994.78921 -3971.86913 210.49117 1388.94543 1075.31424
n-local -416.20003 -430.67277 -446.04630 -3.53253 10.08733 -5.82903
augment 209.81059 213.55588 214.37948 0.88522 -2.36693 0.39533
Kinetic 7184.32035 7249.38913 7268.21647 14.56478 -41.16758 11.67885
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.3391321 -20.2941015 -5.1427358 3.7848532 -12.8472104 0.7008554
in kB -41.1581822 -30.5521157 -7.7422230 5.6979745 -19.3410612 1.0551152
external PRESSURE = -26.4841736 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.223E+02 -.266E+01 0.138E+02 -.218E-12 0.522E-12 0.398E-12 0.224E+02 0.264E+01 -.138E+02 -.225E-02 -.155E-01 -.803E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77192 4.52821 2.82845 -0.005704 0.036690 0.055807
8.65265 3.82365 10.12019 0.051222 0.063771 -0.017039
2.96303 2.29726 2.57196 -0.253515 0.123370 0.086595
3.79325 10.11255 4.42175 0.039706 -0.169479 0.079853
1.80643 6.88162 1.05121 -0.020651 -0.020914 0.022552
6.01913 0.62941 8.54167 0.274373 -0.159477 -0.104087
0.26445 2.27442 3.58481 -0.135987 -0.079432 0.058246
3.75507 5.16946 2.55053 0.024133 0.127114 0.001535
9.85401 6.38669 9.23624 -0.085730 0.034653 -0.049673
1.18607 1.99482 6.62328 -0.166287 -0.019663 -0.033516
6.05544 1.62722 4.20029 0.135895 -0.038888 0.082016
5.08332 7.52110 4.20899 0.177984 -0.116599 0.049752
6.52489 5.15503 1.35341 0.038703 0.008050 0.005836
1.88049 9.29032 6.77685 -0.117114 0.007307 0.112494
8.61622 -0.07662 3.65235 0.253330 -0.123926 0.044193
2.48076 6.90867 8.38368 -0.082345 0.015389 -0.001310
7.25685 7.87842 8.12295 0.167533 -0.043016 0.051652
4.71054 0.59160 0.88639 -0.038127 -0.068818 -0.200610
8.81189 1.54009 8.14646 0.026851 0.139916 -0.042799
6.36130 3.87145 6.29306 0.084639 0.153649 0.051262
5.01273 6.39384 6.83297 0.047821 0.094706 0.106253
9.23395 9.21181 6.59390 -0.178442 -0.046009 -0.085767
3.91670 2.58056 7.86350 -0.112978 -0.005935 -0.211374
7.88408 7.25694 2.82902 -0.046226 0.064052 -0.049773
7.12629 4.39474 2.70634 -0.037818 -0.045986 -0.050359
9.34720 4.02433 1.38094 -0.046590 0.001340 0.035681
9.42195 4.82921 9.11363 0.022148 -0.061942 0.062820
8.83902 2.27465 9.61534 0.034234 -0.042317 -0.038497
3.58929 3.68156 3.20989 0.032959 -0.042070 0.008154
1.36633 2.60372 2.43270 0.164786 -0.008287 -0.009444
1.52559 0.56177 7.32196 0.075553 0.018068 -0.034388
3.02047 0.92505 3.44381 0.060654 0.085127 -0.028875
0.25611 6.73631 0.51058 0.107481 0.033676 0.088752
7.20489 1.48281 7.74970 -0.110057 -0.100669 0.065763
6.44978 9.24780 8.55517 -0.078197 0.212880 0.037017
9.48596 3.55633 3.91481 0.050494 -0.084691 -0.094625
9.64881 0.99498 2.99488 0.086904 -0.061037 0.029894
4.90356 5.11269 1.35957 -0.125869 -0.063782 0.074382
2.30079 5.60322 1.95672 0.042999 -0.021449 0.044425
0.90641 6.49057 8.18153 0.128660 0.044600 -0.038735
2.81666 6.84926 9.96414 0.047744 0.008496 0.040301
2.56489 2.81340 6.93636 0.131724 -0.002405 -0.028571
0.98438 1.96797 5.01475 0.084170 0.010543 0.059596
4.98197 0.78403 5.13376 -0.053413 -0.051943 -0.116805
6.68114 2.82262 5.09926 -0.042282 -0.100949 -0.042849
4.23864 6.26177 3.64044 -0.087280 -0.131052 -0.075056
4.44831 8.88013 3.57549 -0.046977 0.031046 -0.048120
7.08032 4.32104 0.05479 -0.030270 -0.026656 0.056406
7.15405 6.69938 1.43603 -0.033228 -0.031707 -0.008315
2.71987 9.44646 5.41945 0.109131 0.052183 -0.127498
0.48126 8.49942 6.48387 0.059272 0.047568 -0.067957
7.14246 0.56484 3.62672 -0.262033 0.167232 0.015819
8.64264 8.71361 2.82200 -0.088917 0.060962 -0.053581
2.68780 8.48654 7.93765 -0.080660 0.021432 -0.077970
3.54980 6.04681 7.49576 0.059967 -0.026796 -0.002062
6.09998 6.73493 8.01507 -0.090119 -0.068701 -0.077166
8.53439 7.35649 9.03236 0.023770 0.004717 0.031317
5.92635 1.11210 10.10126 -0.079886 0.021725 0.073100
3.77686 1.93525 1.21267 0.098659 -0.100293 -0.073961
9.22618 10.17096 7.94931 0.002561 0.077265 0.019228
9.90053 2.41563 7.23333 0.093000 -0.077515 -0.035539
7.77848 4.29228 6.96402 -0.097706 -0.044854 -0.053489
5.59081 5.24083 5.83046 0.074815 0.071140 0.041287
3.43285 3.29002 9.24056 -0.041764 0.026720 0.007512
4.88197 7.67213 5.82481 -0.061153 -0.023271 0.018977
7.98305 8.17393 6.68079 0.098568 0.025879 -0.086151
9.05468 10.03913 5.21664 -0.076273 0.041787 -0.027958
4.50041 1.00577 7.96023 0.009299 0.025666 -0.003855
5.23302 3.33715 7.32040 -0.110761 -0.100619 0.222206
9.01089 6.11173 3.21772 0.007717 -0.014802 0.071335
6.67452 7.40252 3.90735 -0.088390 -0.006739 0.028651
3.82233 9.57617 0.28789 0.082587 0.154698 0.162186
4.05060 3.34464 9.99115 -0.033755 -0.053462 0.062797
8.58990 3.86892 6.62441 0.014325 0.057800 0.095280
3.45116 9.54605 9.59966 -0.039909 -0.003860 -0.134739
1.90656 8.11813 1.83383 -0.005105 0.051716 0.022141
5.37159 0.07073 2.07603 -0.035148 0.029420 -0.015390
5.43525 2.21515 3.02340 0.000294 0.037661 -0.035170
-----------------------------------------------------------------------------------
total drift: 0.077565 -0.030551 -0.015899
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7712010264 eV
energy without entropy= -580.8669296539 energy(sigma->0) = -580.80311057
d Force = 0.1210809E-01[-0.647E-02, 0.307E-01] d Energy = 0.1045499E-01 0.165E-02
d Force = 0.1848305E+01[ 0.186E+01, 0.184E+01] d Ewald = 0.1848257E+01 0.478E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010455 1 .order -0.012108 -0.030691 0.006475
(g-gl).g = 0.635E-01 g.g = 0.659E-01 gl.gl = 0.797E-01
g(Force) = 0.659E-01 g(Stress)= 0.000E+00 ortho = 0.532E-04
gamma = 0.79634
trial = 0.46547
opt step = 0.36306 (harmonic = 0.38437) maximal distance =0.00921366
next E = -580.771931 (d E = -0.01118)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1388839E-03 (-0.5157740E-01)
number of electron 389.9999911 magnetization
augmentation part 27.8370929 magnetization
free energy = -0.580771069969E+03 energy without entropy= -0.580866064932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.9769489E-03 (-0.1140556E-02)
number of electron 389.9999911 magnetization
augmentation part 27.8370675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8785
0.8785
free energy = -0.580772046918E+03 energy without entropy= -0.580866710493E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.8538416E-04 (-0.2567850E-04)
number of electron 389.9999911 magnetization
augmentation part 27.8374316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2008
1.0771 1.3245
free energy = -0.580771961534E+03 energy without entropy= -0.580866687446E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 4) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.3248492E-04 (-0.2093116E-04)
number of electron 389.9999911 magnetization
augmentation part 27.8369355 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
2.0031 0.9714 0.5080
free energy = -0.580771929049E+03 energy without entropy= -0.580866248998E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1062269E-04 (-0.1050445E-04)
number of electron 389.9999911 magnetization
augmentation part 27.8373439 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0402
2.1250 0.7923 0.7923 0.4512
free energy = -0.580771918426E+03 energy without entropy= -0.580866306981E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 32( 6) ---------------------------------------
eigenvalue-minimisations : 2512
total energy-change (2. order) : 0.1762812E-05 (-0.1593319E-05)
number of electron 389.9999911 magnetization
augmentation part 27.8373439 magnetization
free energy = -0.580771916663E+03 energy without entropy= -0.580866210679E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 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
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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 486.74247 486.74247 486.74247
Ewald -3265.39153 -3744.45139 -4935.80106 -144.58848 -679.70557 -663.35473
Hartree 4111.09817 4013.46722 3191.05227 -72.20058 -688.79848 -417.42449
E(xc) -1811.95432 -1812.50885 -1812.33283 -0.12645 -0.13745 -0.06427
Local -6525.65202 -5995.77273 -3971.54486 208.87742 1389.30579 1075.35345
n-local -416.09028 -430.63687 -446.08912 -3.44465 10.12831 -5.79082
augment 209.79903 213.55245 214.38122 0.87992 -2.37755 0.39201
Kinetic 7184.20838 7249.39628 7268.22332 14.50646 -41.29275 11.62814
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.2401017 -20.2114045 -5.3685978 3.9036516 -12.8777013 0.7392851
in kB -41.0090952 -30.4276181 -8.0822509 5.8768216 -19.3869642 1.1129699
external PRESSURE = -26.5063214 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
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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0.162E+02 0.850E+02 0.137E+03 -.230E+02 -.921E+02 -.161E+03 0.691E+01 0.722E+01 0.241E+02 -.900E-02 0.137E-02 -.837E-03
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0.817E+02 0.109E+03 0.951E+02 -.868E+02 -.120E+03 -.104E+03 0.510E+01 0.113E+02 0.841E+01 -.239E-02 -.916E-03 -.422E-03
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0.129E+02 0.252E+02 0.142E+03 -.226E+02 -.329E+02 -.154E+03 0.956E+01 0.780E+01 0.125E+02 -.270E-02 -.574E-02 0.330E-02
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0.112E+03 0.111E+03 0.239E+02 -.120E+03 -.135E+03 -.286E+02 0.721E+01 0.241E+02 0.472E+01 -.112E-03 0.263E-02 -.103E-02
0.161E+02 0.460E+02 -.140E+03 -.181E+02 -.623E+02 0.161E+03 0.194E+01 0.162E+02 -.208E+02 0.272E-02 0.115E-03 0.176E-02
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0.627E+02 -.135E+00 0.803E+02 -.628E+02 0.147E+02 -.101E+03 0.230E+00 -.147E+02 0.206E+02 -.539E-03 -.659E-03 -.247E-02
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0.157E+03 -.774E+02 -.875E+02 -.193E+03 0.908E+02 0.870E+02 0.354E+02 -.134E+02 0.522E+00 -.261E-02 0.512E-02 -.563E-04
0.574E+02 -.743E+02 -.341E+02 -.636E+02 0.101E+03 0.454E+02 0.618E+01 -.272E+02 -.113E+02 0.267E-02 -.182E-02 0.206E-02
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0.101E+03 0.964E+02 -.122E+02 -.118E+03 -.116E+03 0.313E+01 0.167E+02 0.197E+02 0.907E+01 0.564E-03 -.481E-02 0.407E-04
0.407E+02 -.580E+02 -.489E+02 -.365E+02 0.630E+02 0.592E+02 -.428E+01 -.511E+01 -.100E+02 -.222E-02 0.195E-02 0.324E-02
-.229E+03 -.862E+02 -.134E+03 0.255E+03 0.951E+02 0.149E+03 -.260E+02 -.889E+01 -.148E+02 0.293E-02 0.315E-02 -.385E-02
-.658E+02 -.249E+02 -.223E+02 0.740E+02 0.257E+02 0.389E+02 -.824E+01 -.806E+00 -.166E+02 0.593E-02 -.151E-03 -.876E-03
0.100E+03 0.107E+03 -.811E+02 -.104E+03 -.132E+03 0.105E+03 0.327E+01 0.255E+02 -.242E+02 0.339E-02 -.278E-02 0.486E-02
-.350E+02 -.173E+02 -.555E+02 0.401E+02 0.178E+02 0.620E+02 -.507E+01 -.572E+00 -.653E+01 -.167E-03 0.943E-03 -.140E-03
-.793E+02 0.703E+01 0.357E+02 0.863E+02 -.104E+02 -.383E+02 -.694E+01 0.339E+01 0.271E+01 0.185E-02 0.103E-03 -.133E-03
0.433E+02 0.394E+01 0.463E+02 -.465E+02 -.442E+01 -.540E+02 0.324E+01 0.482E+00 0.759E+01 -.477E-03 -.552E-03 -.204E-03
0.107E+02 -.328E+02 -.201E+02 -.105E+02 0.358E+02 0.219E+02 -.258E+00 -.290E+01 -.179E+01 -.114E-02 -.811E-03 -.142E-03
-.186E+02 0.168E+02 0.159E+01 0.202E+02 -.181E+02 0.112E+01 -.163E+01 0.136E+01 -.273E+01 0.506E-03 -.707E-03 -.123E-03
-.347E+01 -.791E+01 0.258E+02 0.218E+01 0.945E+01 -.286E+02 0.129E+01 -.151E+01 0.276E+01 0.535E-03 0.383E-03 0.576E-04
-----------------------------------------------------------------------------------------------
-.223E+02 -.264E+01 0.141E+02 0.149E-12 0.401E-12 -.245E-12 0.223E+02 0.261E+01 -.141E+02 0.193E-01 0.713E-02 0.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77237 4.52882 2.82785 -0.005768 0.024105 0.054879
8.65236 3.82410 10.11954 0.044119 0.041812 0.019359
2.96343 2.29845 2.57292 -0.208914 0.092434 0.059250
3.79426 10.11273 4.42268 0.037685 -0.144776 0.050598
1.80589 6.88122 1.05097 0.000358 -0.020560 0.019186
6.01984 0.62900 8.54128 0.220785 -0.134493 -0.062520
0.26387 2.27473 3.58567 -0.114214 -0.081509 0.046386
3.75509 5.17023 2.55002 0.023431 0.097959 0.004049
9.85325 6.38612 9.23617 -0.059935 0.037550 -0.051750
1.18528 1.99445 6.62391 -0.145427 0.001607 -0.036320
6.05575 1.62580 4.20003 0.111663 -0.008882 0.074104
5.08379 7.52056 4.20912 0.147003 -0.101469 0.039058
6.52512 5.15565 1.35330 0.024808 0.005428 0.011605
1.88008 9.29027 6.77610 -0.101892 0.023336 0.116235
8.61670 -0.07736 3.65346 0.208722 -0.098130 0.025539
2.47960 6.90894 8.38294 -0.056485 0.008519 0.004759
7.25710 7.87840 8.12320 0.133864 -0.037267 0.047162
4.71044 0.59164 0.88652 -0.015943 -0.060696 -0.172736
8.81111 1.54015 8.14736 0.032977 0.131056 -0.048968
6.36141 3.87142 6.29194 0.042449 0.126049 0.031466
5.01292 6.39381 6.83317 0.033436 0.078160 0.092660
9.23408 9.21082 6.59454 -0.162006 -0.004274 -0.097518
3.91606 2.58076 7.86365 -0.084007 -0.015397 -0.206724
7.88384 7.25698 2.82840 -0.036068 0.064900 -0.042159
7.12636 4.39586 2.70646 -0.026534 -0.045278 -0.050394
9.34742 4.02453 1.38010 -0.047778 0.005113 0.052367
9.42149 4.82855 9.11375 0.038739 -0.031453 0.034943
8.83857 2.27500 9.61594 0.032142 -0.052309 -0.045986
3.59078 3.68198 3.21036 0.028114 -0.026582 0.001001
1.36738 2.60181 2.43397 0.121762 0.010157 -0.009470
1.52513 0.56171 7.32195 0.076890 0.004595 -0.034658
3.02203 0.92709 3.44552 0.068948 0.064167 -0.020076
0.25650 6.73611 0.51001 0.081198 0.027802 0.081679
7.20437 1.48225 7.75010 -0.089420 -0.083257 0.054309
6.44882 9.24820 8.55478 -0.052487 0.163027 0.031268
9.48646 3.55707 3.91472 0.043264 -0.069717 -0.097855
9.64656 0.99703 2.99522 0.077577 -0.081900 0.033205
4.90371 5.11289 1.35962 -0.119387 -0.061907 0.066447
2.30078 5.60285 1.95630 0.034953 -0.021754 0.042766
0.90539 6.49067 8.18065 0.122701 0.041415 -0.029118
2.81621 6.84924 9.96396 0.042188 0.009112 0.016504
2.56482 2.81385 6.93727 0.088096 -0.018322 -0.044878
0.98423 1.96784 5.01525 0.080547 0.012456 0.064858
4.98197 0.78497 5.13530 -0.050927 -0.058487 -0.118133
6.68215 2.82148 5.09784 -0.046220 -0.068962 -0.009536
4.23792 6.26162 3.64008 -0.069410 -0.099119 -0.056306
4.44850 8.88053 3.57536 -0.036803 0.012221 -0.034953
7.08062 4.32130 0.05531 -0.040831 -0.023619 0.047220
7.15318 6.70036 1.43559 -0.028418 -0.031847 -0.008969
2.72040 9.44756 5.41925 0.085912 0.035881 -0.104260
0.48161 8.49868 6.48385 0.041309 0.049939 -0.071055
7.14043 0.56224 3.62744 -0.187396 0.124221 0.011143
8.64305 8.71318 2.82249 -0.084919 0.070613 -0.052202
2.68703 8.48722 7.93734 -0.076329 0.003462 -0.070697
3.54983 6.04685 7.49523 0.036503 -0.013930 0.013449
6.09928 6.73502 8.01513 -0.059184 -0.053395 -0.065019
8.53399 7.35614 9.03294 0.017927 0.008380 0.025497
5.92645 1.11158 10.10207 -0.066335 0.020635 0.037306
3.77678 1.93474 1.21234 0.075901 -0.080478 -0.045069
9.22571 10.17112 7.95001 0.004540 0.056800 0.005772
9.89968 2.41500 7.23386 0.097160 -0.071424 -0.039246
7.77804 4.29212 6.96220 -0.062264 -0.050068 -0.050120
5.58975 5.24062 5.82988 0.083510 0.068805 0.044203
3.43319 3.29074 9.24088 -0.019504 0.028761 0.037268
4.88184 7.67175 5.82483 -0.058320 -0.013832 0.010885
7.98303 8.17406 6.68053 0.086594 0.013358 -0.071596
9.05662 10.03974 5.21685 -0.076865 0.022780 0.001890
4.50016 1.00511 7.96081 0.009864 0.042977 -0.002078
5.23256 3.33698 7.32009 -0.090862 -0.096988 0.205491
9.01171 6.11230 3.21662 0.000255 -0.011568 0.069739
6.67455 7.40283 3.90706 -0.079933 -0.012754 0.028317
3.82366 9.57581 0.28923 0.041318 0.129572 0.097419
4.05277 3.34589 9.99090 -0.056534 -0.055771 0.036793
8.58856 3.86681 6.62193 0.005218 0.067507 0.103791
3.45138 9.54637 9.60017 -0.018606 -0.004348 -0.083788
1.90674 8.11764 1.83314 -0.006469 0.055698 0.027055
5.37241 0.07140 2.07707 -0.042235 0.032777 -0.026780
5.43796 2.21423 3.02096 0.000203 0.031380 -0.017942
-----------------------------------------------------------------------------------
total drift: 0.070101 -0.025370 -0.018409
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7719166631 eV
energy without entropy= -580.8662106791 energy(sigma->0) = -580.80334800
d Force = 0.7179237E-03[ 0.113E-04, 0.142E-02] d Energy = 0.7156367E-03 0.229E-05
d Force =-0.4083617E+00[-0.408E+00,-0.409E+00] d Ewald =-0.4083621E+00 0.386E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.8903240E-03 (-0.8467407E+00)
number of electron 389.9999906 magnetization
augmentation part 27.8440469 magnetization
free energy = -0.580772808750E+03 energy without entropy= -0.580867460260E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1611325E-01 (-0.1858579E-01)
number of electron 389.9999905 magnetization
augmentation part 27.8463033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
0.8493
free energy = -0.580788922001E+03 energy without entropy= -0.580883689574E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1243860E-02 (-0.5030001E-03)
number of electron 389.9999905 magnetization
augmentation part 27.8431100 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9435
0.9435 0.9435
free energy = -0.580787678141E+03 energy without entropy= -0.580880217426E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 4) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.4811450E-03 (-0.3292915E-03)
number of electron 389.9999905 magnetization
augmentation part 27.8451619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1429
2.0224 0.9591 0.4472
free energy = -0.580787196996E+03 energy without entropy= -0.580880730515E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 5) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.3488381E-03 (-0.1859350E-03)
number of electron 389.9999905 magnetization
augmentation part 27.8434816 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0694
2.1174 0.8623 0.8623 0.4358
free energy = -0.580786848158E+03 energy without entropy= -0.580878545534E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.3373971E-05 (-0.5027050E-04)
number of electron 389.9999905 magnetization
augmentation part 27.8436197 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0244
2.2074 0.9152 0.9152 0.4436 0.6408
free energy = -0.580786851532E+03 energy without entropy= -0.580878267315E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 7) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2113613E-04 (-0.1262026E-04)
number of electron 389.9999905 magnetization
augmentation part 27.8436523 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0913
2.3226 1.1013 1.1013 0.4415 0.7907 0.7907
free energy = -0.580786830396E+03 energy without entropy= -0.580878092346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 8) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.2049480E-04 (-0.5374681E-06)
number of electron 389.9999905 magnetization
augmentation part 27.8436255 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.5781 1.8520 1.0686 0.8898 0.8898 0.4437 0.7705
free energy = -0.580786809901E+03 energy without entropy= -0.580877629829E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 9) ---------------------------------------
eigenvalue-minimisations : 3320
total energy-change (2. order) : 0.2237631E-04 (-0.1497904E-05)
number of electron 389.9999905 magnetization
augmentation part 27.8436905 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2145
2.6732 1.8214 1.3204 0.4434 0.8653 0.8653 0.8634 0.8634
free energy = -0.580786787525E+03 energy without entropy= -0.580876957635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 33( 10) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.9156574E-05 (-0.4035256E-05)
number of electron 389.9999905 magnetization
augmentation part 27.8436905 magnetization
free energy = -0.580786778368E+03 energy without entropy= -0.580876307950E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8489 2 -87.8221 3 -87.8463 4 -87.7844 5 -87.1982
6 -88.0003 7 -87.9433 8 -87.8793 9 -87.8139 10 -88.1137
11 -87.3181 12 -87.7492 13 -87.9354 14 -87.7558 15 -87.9251
16 -87.7762 17 -88.0139 18 -86.9874 19 -88.2840 20 -87.4795
21 -87.7519 22 -87.8168 23 -87.7183 24 -88.0863 25 -73.5656
26 -73.6077 27 -73.3890 28 -73.8654 29 -73.6894 30 -73.5355
31 -73.7187 32 -73.7724 33 -73.4887 34 -73.7185 35 -73.7005
36 -73.8980 37 -73.6949 38 -73.8629 39 -73.5300 40 -73.5157
41 -73.4178 42 -73.7132 43 -73.8352 44 -73.6250 45 -73.7277
46 -73.7229 47 -73.5926 48 -73.6000 49 -73.6617 50 -73.8348
51 -73.5775 52 -73.6876 53 -73.9500 54 -73.8397 55 -73.7556
56 -73.6544 57 -73.6747 58 -73.3669 59 -73.6024 60 -73.7513
61 -73.9921 62 -73.1590 63 -73.3904 64 -73.3330 65 -73.4999
66 -73.5434 67 -73.7769 68 -73.6155 69 -73.5381 70 -73.6651
71 -73.6780 72 -73.0820 73 -37.3388 74 -37.3141 75 -37.2012
76 -33.4284 77 -33.5965 78 -33.7800
E-fermi : 0.2101 XC(G=0): -8.4249 alpha+bet : -8.9420
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 486.74247 486.74247 486.74247
Ewald -3263.07710 -3745.00902 -4937.18306 -145.99266 -678.59271 -662.27840
Hartree 4113.62345 4011.77051 3190.39693 -73.75831 -687.20595 -417.45336
E(xc) -1812.03210 -1812.59585 -1812.40830 -0.13360 -0.13946 -0.07464
Local -6530.54604 -5993.45110 -3969.24219 212.10928 1386.54046 1074.41945
n-local -416.28035 -430.63953 -446.35179 -3.37668 10.06983 -5.64125
augment 209.85305 213.59566 214.43030 0.86674 -2.35690 0.39001
Kinetic 7184.68495 7249.58096 7268.59776 14.35005 -40.94618 11.66415
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -27.0316710 -20.0059089 -5.0178884 4.0648200 -12.6309049 1.0259515
in kB -40.6953094 -30.1182510 -7.5542693 6.1194556 -19.0154202 1.5445370
external PRESSURE = -26.1226099 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.129E+03 -.220E+02 -.606E+02 -.149E+03 0.650E+01 0.661E+02 0.197E+02 0.155E+02 -.543E+01 -.464E-02 0.349E-02 -.215E-02
0.177E+02 0.851E+02 0.137E+03 -.246E+02 -.923E+02 -.161E+03 0.686E+01 0.729E+01 0.240E+02 -.775E-02 0.103E-02 0.373E-02
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0.573E+02 -.170E+03 0.349E+02 -.548E+02 0.191E+03 -.464E+02 -.250E+01 -.213E+02 0.114E+02 -.812E-02 0.193E-02 -.240E-03
-.342E+02 -.559E+02 0.285E+02 0.447E+02 0.494E+02 -.332E+02 -.105E+02 0.651E+01 0.460E+01 -.324E-02 -.830E-03 -.287E-02
-.978E+01 -.371E+00 -.614E+02 0.132E+02 0.179E+01 0.911E+02 -.347E+01 -.142E+01 -.298E+02 0.175E-03 -.293E-02 -.156E-02
-.629E+02 -.182E+02 0.744E+02 0.821E+02 0.215E+02 -.806E+02 -.192E+02 -.339E+01 0.620E+01 0.619E-02 0.210E-03 -.597E-02
0.154E+03 -.759E+01 -.157E+02 -.162E+03 0.469E+01 0.272E+02 0.777E+01 0.285E+01 -.115E+02 -.224E-02 0.239E-02 -.422E-02
0.645E+02 0.264E+02 0.197E+03 -.647E+02 -.242E+02 -.226E+03 0.213E+00 -.227E+01 0.289E+02 -.516E-03 -.534E-02 -.161E-02
0.101E+03 0.375E+02 0.856E+02 -.119E+03 -.445E+02 -.109E+03 0.185E+02 0.691E+01 0.230E+02 0.733E-02 0.485E-02 0.401E-02
0.267E+02 -.182E+03 0.127E+03 -.287E+02 0.199E+03 -.150E+03 0.204E+01 -.174E+02 0.235E+02 0.397E-02 -.182E-02 -.934E-03
0.824E+02 0.109E+03 0.942E+02 -.877E+02 -.121E+03 -.102E+03 0.524E+01 0.114E+02 0.825E+01 -.535E-02 -.395E-02 0.619E-03
-.157E+02 0.206E+03 0.114E+03 0.171E+02 -.235E+03 -.122E+03 -.142E+01 0.296E+02 0.813E+01 -.247E-02 -.423E-02 0.160E-02
0.123E+02 0.250E+02 0.143E+03 -.217E+02 -.325E+02 -.155E+03 0.938E+01 0.753E+01 0.126E+02 0.407E-02 -.613E-02 -.113E-02
-.148E+03 -.188E+02 0.149E+03 0.164E+03 0.197E+02 -.166E+03 -.162E+02 -.913E+00 0.164E+02 0.258E-02 -.629E-02 -.152E-02
-.315E+02 -.395E+02 -.995E+02 0.510E+02 0.517E+02 0.114E+03 -.196E+02 -.122E+02 -.142E+02 -.596E-02 -.375E-02 -.644E-03
0.112E+03 0.111E+03 0.242E+02 -.119E+03 -.135E+03 -.290E+02 0.722E+01 0.241E+02 0.475E+01 -.485E-02 0.486E-02 0.132E-02
0.154E+02 0.452E+02 -.141E+03 -.172E+02 -.616E+02 0.161E+03 0.184E+01 0.163E+02 -.207E+02 0.590E-02 0.304E-02 0.519E-02
-.255E+02 -.727E+02 -.106E+03 0.247E+02 0.809E+02 0.121E+03 0.836E+00 -.811E+01 -.143E+02 0.405E-02 -.321E-02 0.242E-02
-.108E+03 -.771E+01 -.155E+03 0.128E+03 0.261E+02 0.168E+03 -.204E+02 -.184E+02 -.126E+02 0.631E-02 0.901E-03 0.408E-02
0.617E+02 -.307E+00 0.796E+02 -.616E+02 0.149E+02 -.100E+03 -.509E-01 -.147E+02 0.203E+02 -.514E-03 0.307E-02 0.263E-02
-.746E+02 0.533E+02 -.214E+03 0.827E+02 -.663E+02 0.235E+03 -.813E+01 0.131E+02 -.205E+02 0.189E-02 -.490E-02 0.256E-02
-.503E+02 -.151E+03 -.135E+02 0.438E+02 0.173E+03 0.902E+01 0.652E+01 -.224E+02 0.445E+01 -.234E-02 0.808E-03 0.374E-02
-.131E+03 -.117E+03 -.807E+01 0.129E+03 0.143E+03 0.352E+02 0.149E+01 -.263E+02 -.271E+02 0.867E-02 0.607E-02 0.517E-02
0.281E+02 0.538E+01 0.101E+03 -.315E+02 -.152E+01 -.129E+03 0.343E+01 -.375E+01 0.277E+02 -.609E-03 0.544E-02 -.349E-02
0.158E+03 -.775E+02 -.866E+02 -.193E+03 0.908E+02 0.855E+02 0.352E+02 -.134E+02 0.888E+00 -.439E-02 0.536E-02 0.446E-02
0.574E+02 -.742E+02 -.342E+02 -.637E+02 0.101E+03 0.454E+02 0.627E+01 -.273E+02 -.112E+02 -.605E-03 0.709E-04 -.918E-03
-.157E+02 0.109E+03 0.118E+03 0.451E+01 -.124E+03 -.144E+03 0.112E+02 0.148E+02 0.257E+02 0.366E-02 -.322E-02 0.239E-02
-.373E+02 0.178E+02 0.602E+02 0.420E+02 -.282E+01 -.579E+02 -.481E+01 -.149E+02 -.243E+01 0.415E-02 -.378E-02 -.506E-03
0.100E+03 0.974E+02 -.117E+02 -.117E+03 -.117E+03 0.277E+01 0.164E+02 0.196E+02 0.898E+01 -.637E-03 -.654E-02 0.856E-03
0.398E+02 -.591E+02 -.486E+02 -.352E+02 0.641E+02 0.588E+02 -.453E+01 -.502E+01 -.102E+02 0.399E-02 0.378E-02 -.110E-04
-.229E+03 -.864E+02 -.135E+03 0.255E+03 0.953E+02 0.150E+03 -.259E+02 -.882E+01 -.149E+02 0.218E-02 0.235E-02 -.428E-02
-.666E+02 -.251E+02 -.216E+02 0.749E+02 0.257E+02 0.381E+02 -.828E+01 -.642E+00 -.165E+02 0.544E-02 -.437E-03 -.451E-02
0.101E+03 0.107E+03 -.810E+02 -.104E+03 -.132E+03 0.105E+03 0.354E+01 0.252E+02 -.242E+02 -.186E-02 -.741E-02 0.311E-02
-.348E+02 -.172E+02 -.560E+02 0.399E+02 0.177E+02 0.628E+02 -.509E+01 -.547E+00 -.665E+01 0.427E-03 0.123E-02 0.141E-02
-.800E+02 0.652E+01 0.356E+02 0.871E+02 -.983E+01 -.382E+02 -.705E+01 0.334E+01 0.268E+01 0.935E-03 0.900E-03 0.536E-03
0.430E+02 0.430E+01 0.464E+02 -.462E+02 -.482E+01 -.540E+02 0.322E+01 0.525E+00 0.759E+01 -.840E-03 -.126E-02 0.643E-04
0.108E+02 -.326E+02 -.200E+02 -.106E+02 0.356E+02 0.218E+02 -.249E+00 -.288E+01 -.178E+01 -.970E-03 -.106E-02 -.178E-03
-.188E+02 0.169E+02 0.135E+01 0.204E+02 -.182E+02 0.140E+01 -.162E+01 0.136E+01 -.275E+01 0.556E-03 -.721E-03 0.309E-03
-.330E+01 -.791E+01 0.257E+02 0.200E+01 0.945E+01 -.284E+02 0.133E+01 -.150E+01 0.275E+01 0.323E-03 0.718E-03 -.479E-03
-----------------------------------------------------------------------------------------------
-.213E+02 -.362E+01 0.132E+02 0.215E-12 0.139E-12 -.227E-12 0.214E+02 0.360E+01 -.133E+02 0.202E-01 0.116E-02 0.582E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77064 4.52715 2.83119 -0.048121 0.050378 0.038797
8.65435 3.82335 10.12230 0.002725 0.046271 -0.085531
2.95750 2.29614 2.57072 -0.024008 0.079037 0.038877
3.79144 10.10896 4.42038 0.023896 -0.047497 0.022319
1.80786 6.88221 1.05224 0.005159 -0.004379 0.062777
6.02200 0.62761 8.54133 0.144226 -0.005281 -0.100709
0.26352 2.27187 3.58355 0.009697 -0.026667 0.038987
3.75551 5.16956 2.55196 -0.029898 0.020581 0.003922
9.85472 6.38897 9.23533 0.027922 -0.005123 0.023321
1.18503 1.99581 6.62084 0.016507 -0.083523 0.038425
6.05703 1.63074 4.20256 -0.017535 -0.069188 0.024601
5.08525 7.52033 4.20947 -0.011852 -0.092448 0.049305
6.52480 5.15355 1.35395 -0.070626 -0.043809 -0.010359
1.87936 9.29097 6.78129 -0.010078 -0.012887 -0.119654
8.61942 -0.07680 3.65001 -0.009079 -0.033755 0.084124
2.48258 6.90815 8.38571 -0.014650 0.027305 -0.025450
7.25908 7.87767 8.12330 0.045246 0.013282 0.006336
4.71047 0.59017 0.88234 -0.036384 0.048897 -0.109159
8.81465 1.54274 8.14306 -0.083117 0.065361 -0.031776
6.36192 3.87421 6.29665 0.007266 0.082007 0.103000
5.01295 6.39557 6.83446 0.021028 0.033709 0.018497
9.23015 9.21431 6.59011 0.004187 -0.105882 0.050912
3.91657 2.57973 7.85867 -0.152751 0.007054 -0.018727
7.88393 7.25823 2.82975 -0.064464 -0.005734 -0.029656
7.12555 4.39084 2.70495 -0.025206 -0.032527 -0.021471
9.34560 4.02392 1.38425 -0.025650 -0.008330 -0.029500
9.42399 4.83027 9.11407 -0.000952 -0.075863 0.101401
8.84090 2.27262 9.61278 0.044170 0.073635 0.027180
3.58599 3.67989 3.20867 0.036848 -0.010793 0.015979
1.36618 2.60892 2.42916 -0.035542 -0.050285 0.065474
1.52846 0.56204 7.32125 0.033970 0.126321 -0.017357
3.01787 0.92108 3.43891 0.045870 0.081453 0.000753
0.25682 6.73742 0.51382 0.053648 0.017477 -0.015249
7.20432 1.48251 7.74982 0.002734 -0.076808 0.041305
6.45117 9.25027 8.55687 -0.004740 0.009471 0.005596
9.48557 3.55289 3.91292 0.040702 -0.104429 -0.048209
9.65636 0.98787 2.99471 0.114066 -0.020620 -0.000752
4.90058 5.11085 1.36087 0.026519 -0.044429 0.028724
2.30157 5.60373 1.95873 0.005527 0.014140 0.014692
0.91173 6.49121 8.18320 -0.039420 0.017628 -0.018042
2.81877 6.84951 9.96498 0.041538 0.013040 0.090576
2.56694 2.81184 6.93303 0.051788 0.007089 -0.062238
0.98653 1.96858 5.01483 0.027408 0.011628 -0.083182
4.98087 0.78029 5.12720 -0.005593 -0.009068 -0.056325
6.67751 2.82412 5.10279 0.002657 -0.050141 0.003926
4.23903 6.26003 3.64017 -0.028789 -0.047789 -0.001435
4.44703 8.87937 3.57507 0.012931 -0.091179 -0.078914
7.07866 4.31985 0.05443 0.052394 -0.036793 0.048346
7.15573 6.69615 1.43700 -0.023760 0.019399 0.003862
2.72031 9.44436 5.41774 -0.023123 0.017511 0.057077
0.48122 8.50244 6.48240 -0.042183 0.059228 -0.062287
7.14375 0.57431 3.62507 -0.014275 0.038774 -0.023889
8.63972 8.71625 2.81962 -0.089640 -0.016733 -0.071211
2.68818 8.48484 7.93692 -0.059193 0.034105 -0.036957
3.55051 6.04643 7.49743 0.080302 -0.027644 -0.011291
6.10055 6.73354 8.01353 0.011972 0.021859 0.005245
8.53581 7.35759 9.03137 0.035481 0.001303 0.052909
5.92467 1.11389 10.09992 -0.039334 0.004689 0.038034
3.77870 1.93486 1.21255 0.049280 -0.077730 -0.037076
9.22753 10.17177 7.94759 -0.010483 0.103767 -0.007291
9.90486 2.41575 7.23108 -0.001549 -0.037157 -0.004306
7.77829 4.29161 6.96773 -0.114340 -0.004532 0.000103
5.59538 5.24285 5.83294 0.026852 0.112503 0.045443
3.43153 3.28875 9.24054 -0.128832 -0.014683 -0.178937
4.88105 7.67282 5.82501 -0.052695 -0.032438 0.023438
7.98495 8.17386 6.67995 0.017302 -0.027225 -0.044395
9.04796 10.03800 5.21613 -0.064703 0.100513 -0.115456
4.50125 1.00842 7.95864 0.062018 -0.080368 0.009914
5.23229 3.33553 7.32563 0.057137 0.028173 0.092892
9.00873 6.11000 3.22211 -0.011795 0.035971 0.065243
6.67272 7.40145 3.90871 0.067298 -0.006841 -0.036113
3.81974 9.57990 0.28646 0.009708 0.060860 0.053413
4.04370 3.34018 9.99258 0.055138 -0.059900 0.152367
8.59353 3.87587 6.63313 0.053512 0.022084 0.059282
3.45016 9.54514 9.59652 -0.015764 0.000311 -0.080045
1.90595 8.12062 1.83623 -0.001924 0.018737 -0.001886
5.36852 0.06967 2.07271 -0.019086 0.019861 -0.001390
5.42817 2.21823 3.02940 0.024503 0.035071 -0.031147
-----------------------------------------------------------------------------------
total drift: 0.083671 -0.020260 0.000228
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7867783679 eV
energy without entropy= -580.8763079502 energy(sigma->0) = -580.81662156
d Force = 0.1485914E-01[ 0.458E-02, 0.251E-01] d Energy = 0.1486170E-01-0.257E-05
d Force =-0.3746616E+00[-0.344E+00,-0.405E+00] d Ewald =-0.3747315E+00 0.699E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.014862 1 .order -0.014859 -0.025141 -0.004577
(g-gl).g = 0.549E-01 g.g = 0.566E-01 gl.gl = 0.659E-01
g(Force) = 0.566E-01 g(Stress)= 0.000E+00 ortho =-0.110E-03
gamma = 0.83265
trial = 0.44498
opt step = 0.54403 (harmonic = 0.54403) maximal distance =0.01475606
next E = -580.787285 (d E = -0.01537)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 1) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) : 0.1716661E-03 (-0.4198045E-01)
number of electron 389.9999906 magnetization
augmentation part 27.8450871 magnetization
free energy = -0.580786615858E+03 energy without entropy= -0.580875843971E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.7900296E-03 (-0.9193852E-03)
number of electron 389.9999906 magnetization
augmentation part 27.8453101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
0.8483
free energy = -0.580787405888E+03 energy without entropy= -0.580876562570E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.6710658E-04 (-0.2312436E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8448178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0336
1.0336 1.0336
free energy = -0.580787338781E+03 energy without entropy= -0.580875883836E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 4) ---------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) : 0.2924495E-04 (-0.1593710E-04)
number of electron 389.9999906 magnetization
augmentation part 27.8453643 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
2.0255 0.9665 0.4691
free energy = -0.580787309536E+03 energy without entropy= -0.580875902022E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2186835E-04 (-0.9986736E-05)
number of electron 389.9999906 magnetization
augmentation part 27.8449799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0542
2.1007 0.8326 0.8326 0.4509
free energy = -0.580787287668E+03 energy without entropy= -0.580875161573E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 34( 6) ---------------------------------------
eigenvalue-minimisations : 3592
total energy-change (2. order) : 0.2293913E-05 (-0.3141014E-05)
number of electron 389.9999906 magnetization
augmentation part 27.8449799 magnetization
free energy = -0.580787285374E+03 energy without entropy= -0.580874998115E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8519 2 -87.8312 3 -87.8407 4 -87.7749 5 -87.1999
6 -87.9957 7 -87.9511 8 -87.8740 9 -87.8223 10 -88.1134
11 -87.3098 12 -87.7481 13 -87.9382 14 -87.7538 15 -87.9307
16 -87.7744 17 -88.0208 18 -86.9787 19 -88.2863 20 -87.4757
21 -87.7507 22 -87.8168 23 -87.7095 24 -88.0953 25 -73.5669
26 -73.6134 27 -73.3942 28 -73.8676 29 -73.6809 30 -73.5375
31 -73.7181 32 -73.7653 33 -73.4902 34 -73.7129 35 -73.7033
36 -73.9034 37 -73.7053 38 -73.8610 39 -73.5271 40 -73.5219
41 -73.4204 42 -73.7112 43 -73.8389 44 -73.6161 45 -73.7264
46 -73.7216 47 -73.5872 48 -73.6010 49 -73.6679 50 -73.8253
51 -73.5753 52 -73.6846 53 -73.9602 54 -73.8416 55 -73.7561
56 -73.6572 57 -73.6855 58 -73.3624 59 -73.5919 60 -73.7517
61 -73.9999 62 -73.1571 63 -73.3846 64 -73.3245 65 -73.4982
66 -73.5478 67 -73.7864 68 -73.6071 69 -73.5296 70 -73.6697
71 -73.6840 72 -73.0808 73 -37.3395 74 -37.3201 75 -37.1997
76 -33.4263 77 -33.5862 78 -33.7666
E-fermi : 0.2173 XC(G=0): -8.4248 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5182 2.00000
2 -19.2883 2.00000
3 -19.1243 2.00000
4 -19.0711 2.00000
5 -18.9549 2.00000
6 -18.9404 2.00000
7 -18.8220 2.00000
8 -18.7968 2.00000
9 -18.6910 2.00000
10 -18.6337 2.00000
11 -18.5952 2.00000
12 -18.5019 2.00000
13 -18.4023 2.00000
14 -18.2945 2.00000
15 -18.2580 2.00000
16 -18.1950 2.00000
17 -18.0573 2.00000
18 -17.9730 2.00000
19 -17.9471 2.00000
20 -17.8603 2.00000
21 -17.7540 2.00000
22 -17.7290 2.00000
23 -17.6568 2.00000
24 -17.6290 2.00000
25 -17.6070 2.00000
26 -17.5411 2.00000
27 -17.5241 2.00000
28 -17.5066 2.00000
29 -17.4804 2.00000
30 -17.4591 2.00000
31 -17.4457 2.00000
32 -17.4243 2.00000
33 -17.3759 2.00000
34 -17.3738 2.00000
35 -17.3629 2.00000
36 -17.3450 2.00000
37 -17.3294 2.00000
38 -17.3207 2.00000
39 -17.2820 2.00000
40 -17.2753 2.00000
41 -17.2361 2.00000
42 -17.2206 2.00000
43 -17.2009 2.00000
44 -17.1859 2.00000
45 -17.1645 2.00000
46 -17.1397 2.00000
47 -17.0983 2.00000
48 -16.9964 2.00000
49 -8.7692 2.00000
50 -8.7083 2.00000
51 -8.4781 2.00000
52 -8.3601 2.00000
53 -8.0910 2.00000
54 -7.9960 2.00000
55 -7.8963 2.00000
56 -7.7808 2.00000
57 -7.6179 2.00000
58 -7.4692 2.00000
59 -7.3502 2.00000
60 -7.1640 2.00000
61 -7.1160 2.00000
62 -6.9997 2.00000
63 -6.8169 2.00000
64 -6.7298 2.00000
65 -6.6615 2.00000
66 -6.5390 2.00000
67 -6.2867 2.00000
68 -6.2489 2.00000
69 -6.0448 2.00000
70 -5.9632 2.00000
71 -5.8222 2.00000
72 -5.6133 2.00000
73 -5.5770 2.00000
74 -5.5189 2.00000
75 -5.4704 2.00000
76 -5.4452 2.00000
77 -5.3792 2.00000
78 -5.2974 2.00000
79 -5.2477 2.00000
80 -5.2376 2.00000
81 -5.1702 2.00000
82 -5.1095 2.00000
83 -5.0817 2.00000
84 -5.0396 2.00000
85 -5.0025 2.00000
86 -4.9717 2.00000
87 -4.9308 2.00000
88 -4.8873 2.00000
89 -4.8491 2.00000
90 -4.8198 2.00000
91 -4.7705 2.00000
92 -4.7110 2.00000
93 -4.6474 2.00000
94 -4.6235 2.00000
95 -4.5294 2.00000
96 -4.4865 2.00000
97 -4.2478 2.00000
98 -4.1018 2.00000
99 -3.8786 2.00000
100 -3.7461 2.00000
101 -3.6515 2.00000
102 -3.5410 2.00000
103 -3.4370 2.00000
104 -3.3697 2.00000
105 -3.2775 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
18.923 26.405 0.001 0.004 0.003 0.002 0.008 0.006
26.405 36.849 0.002 0.006 0.005 0.003 0.011 0.009
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0.006 0.009 -0.001 0.001 7.908 -0.002 0.001 14.754
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 486.74247 486.74247 486.74247
Ewald -3262.56766 -3745.12998 -4937.49638 -146.30662 -678.34316 -662.03152
Hartree 4114.10976 4011.39010 3190.31123 -74.11933 -686.83379 -417.45454
E(xc) -1812.04886 -1812.61464 -1812.42469 -0.13507 -0.13980 -0.07694
Local -6531.53230 -5992.94232 -3968.79326 212.85166 1385.90227 1074.19383
n-local -416.32361 -430.63327 -446.40676 -3.35571 10.05059 -5.60298
augment 209.86322 213.60480 214.44010 0.86408 -2.35234 0.38953
Kinetic 7184.77889 7249.63111 7268.68908 14.31472 -40.87092 11.67193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.9780857 -19.9517400 -4.9382083 4.1137295 -12.5871498 1.0893182
in kB -40.6146385 -30.0367014 -7.4343134 6.1930871 -18.9495484 1.6399334
external PRESSURE = -26.0285511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.153E+02 0.451E+02 -.141E+03 -.171E+02 -.614E+02 0.162E+03 0.182E+01 0.164E+02 -.207E+02 0.101E-01 0.661E-03 0.348E-02
-.256E+02 -.727E+02 -.106E+03 0.248E+02 0.808E+02 0.121E+03 0.833E+00 -.811E+01 -.143E+02 0.628E-02 -.383E-02 0.804E-03
-.108E+03 -.775E+01 -.155E+03 0.128E+03 0.262E+02 0.168E+03 -.204E+02 -.184E+02 -.126E+02 0.117E-01 -.464E-04 -.258E-02
0.615E+02 -.346E+00 0.795E+02 -.614E+02 0.150E+02 -.997E+02 -.115E+00 -.147E+02 0.202E+02 -.508E-02 0.387E-02 0.693E-03
-.746E+02 0.533E+02 -.214E+03 0.827E+02 -.663E+02 0.235E+03 -.814E+01 0.131E+02 -.206E+02 0.312E-02 -.870E-02 -.171E-02
-.501E+02 -.151E+03 -.136E+02 0.436E+02 0.173E+03 0.913E+01 0.652E+01 -.224E+02 0.443E+01 0.292E-02 0.279E-02 0.313E-03
-.130E+03 -.117E+03 -.802E+01 0.129E+03 0.143E+03 0.351E+02 0.158E+01 -.263E+02 -.271E+02 0.129E-01 0.101E-01 0.764E-02
0.280E+02 0.532E+01 0.101E+03 -.314E+02 -.141E+01 -.129E+03 0.338E+01 -.379E+01 0.277E+02 0.989E-02 0.101E-01 0.590E-03
0.158E+03 -.775E+02 -.864E+02 -.193E+03 0.908E+02 0.852E+02 0.351E+02 -.134E+02 0.970E+00 -.907E-02 0.831E-02 0.112E-02
0.574E+02 -.742E+02 -.342E+02 -.637E+02 0.101E+03 0.454E+02 0.629E+01 -.273E+02 -.112E+02 0.508E-02 -.156E-02 0.190E-02
-.157E+02 0.109E+03 0.118E+03 0.447E+01 -.124E+03 -.144E+03 0.112E+02 0.148E+02 0.257E+02 0.111E-01 -.287E-02 0.393E-03
-.371E+02 0.177E+02 0.602E+02 0.418E+02 -.271E+01 -.580E+02 -.470E+01 -.149E+02 -.241E+01 -.362E-04 -.948E-02 0.168E-02
0.100E+03 0.977E+02 -.116E+02 -.116E+03 -.117E+03 0.269E+01 0.164E+02 0.196E+02 0.896E+01 -.133E-02 -.157E-02 -.288E-02
0.396E+02 -.593E+02 -.485E+02 -.349E+02 0.644E+02 0.588E+02 -.458E+01 -.500E+01 -.102E+02 0.214E-02 0.317E-02 0.628E-02
-.229E+03 -.865E+02 -.135E+03 0.255E+03 0.953E+02 0.150E+03 -.258E+02 -.880E+01 -.149E+02 -.303E-04 0.119E-02 -.167E-02
-.667E+02 -.251E+02 -.214E+02 0.751E+02 0.257E+02 0.379E+02 -.828E+01 -.607E+00 -.165E+02 0.941E-02 -.300E-02 -.728E-03
0.101E+03 0.107E+03 -.810E+02 -.104E+03 -.132E+03 0.105E+03 0.359E+01 0.252E+02 -.243E+02 -.719E-02 -.980E-02 -.340E-02
-.347E+02 -.172E+02 -.561E+02 0.399E+02 0.176E+02 0.630E+02 -.509E+01 -.541E+00 -.667E+01 -.438E-03 0.192E-02 -.551E-04
-.802E+02 0.640E+01 0.355E+02 0.873E+02 -.972E+01 -.382E+02 -.707E+01 0.333E+01 0.268E+01 0.154E-02 0.124E-02 0.618E-03
0.429E+02 0.438E+01 0.464E+02 -.461E+02 -.491E+01 -.541E+02 0.321E+01 0.535E+00 0.760E+01 -.147E-02 -.193E-02 -.843E-03
0.108E+02 -.326E+02 -.200E+02 -.106E+02 0.355E+02 0.217E+02 -.247E+00 -.288E+01 -.178E+01 -.205E-02 -.119E-02 -.445E-03
-.188E+02 0.169E+02 0.130E+01 0.204E+02 -.183E+02 0.146E+01 -.162E+01 0.136E+01 -.275E+01 0.160E-02 -.156E-02 0.535E-03
-.326E+01 -.791E+01 0.256E+02 0.196E+01 0.945E+01 -.284E+02 0.134E+01 -.150E+01 0.275E+01 0.133E-02 0.972E-03 -.312E-03
-----------------------------------------------------------------------------------------------
-.211E+02 -.383E+01 0.131E+02 -.310E-12 -.210E-12 -.266E-12 0.211E+02 0.380E+01 -.131E+02 0.544E-01 0.573E-02 -.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.77026 4.52678 2.83193 -0.056320 0.054087 0.038645
8.65479 3.82318 10.12291 -0.005871 0.042807 -0.105925
2.95618 2.29562 2.57022 0.019088 0.072135 0.032662
3.79081 10.10812 4.41987 0.023727 -0.028144 0.015704
1.80830 6.88243 1.05252 0.006184 -0.000836 0.072462
6.02248 0.62731 8.54134 0.126027 0.023713 -0.109523
0.26345 2.27123 3.58308 0.036834 -0.015042 0.036502
3.75560 5.16941 2.55239 -0.042559 0.002649 0.004366
9.85505 6.38961 9.23514 0.046410 -0.013505 0.041151
1.18497 1.99611 6.62015 0.052795 -0.102111 0.052790
6.05731 1.63184 4.20312 -0.050147 -0.081190 0.009352
5.08557 7.52028 4.20954 -0.047755 -0.088115 0.051323
6.52473 5.15308 1.35409 -0.092064 -0.053342 -0.012734
1.87920 9.29112 6.78245 0.012044 -0.019445 -0.174347
8.62003 -0.07668 3.64925 -0.058772 -0.019530 0.096390
2.48324 6.90798 8.38632 -0.001482 0.032183 -0.033710
7.25952 7.87750 8.12332 0.024075 0.025414 -0.002785
4.71047 0.58984 0.88141 -0.039051 0.071617 -0.089571
8.81544 1.54331 8.14211 -0.109788 0.048862 -0.028316
6.36203 3.87483 6.29769 -0.002722 0.069478 0.117725
5.01296 6.39596 6.83474 0.019141 0.022508 0.001390
9.22928 9.21509 6.58912 0.040301 -0.125858 0.084718
3.91669 2.57950 7.85756 -0.168922 0.013619 0.025812
7.88395 7.25851 2.83005 -0.070859 -0.019326 -0.023332
7.12537 4.38972 2.70461 -0.026416 -0.030958 -0.015101
9.34520 4.02379 1.38517 -0.021546 -0.011498 -0.047853
9.42455 4.83066 9.11415 -0.010005 -0.084139 0.117067
8.84142 2.27210 9.61208 0.045867 0.102444 0.042246
3.58492 3.67942 3.20829 0.039305 -0.006796 0.019565
1.36592 2.61050 2.42809 -0.069413 -0.063308 0.081020
1.52920 0.56212 7.32109 0.026148 0.153191 -0.013576
3.01695 0.91974 3.43743 0.040817 0.084683 0.004240
0.25690 6.73771 0.51467 0.050071 0.015084 -0.037415
7.20431 1.48257 7.74975 0.022983 -0.074347 0.038111
6.45169 9.25074 8.55734 0.005889 -0.025292 -0.000091
9.48538 3.55196 3.91251 0.040506 -0.112544 -0.037628
9.65854 0.98583 2.99460 0.123616 -0.007378 -0.008277
4.89989 5.11040 1.36115 0.057982 -0.041615 0.020351
2.30174 5.60393 1.95927 -0.000017 0.022193 0.008685
0.91314 6.49133 8.18376 -0.074705 0.012781 -0.015412
2.81934 6.84957 9.96520 0.042621 0.013708 0.107133
2.56741 2.81140 6.93208 0.044470 0.012968 -0.066910
0.98704 1.96875 5.01474 0.017595 0.011316 -0.116564
4.98062 0.77925 5.12539 0.003955 0.001433 -0.043163
6.67648 2.82470 5.10389 0.012816 -0.044877 0.008235
4.23928 6.25967 3.64019 -0.020443 -0.036989 0.010987
4.44671 8.87911 3.57501 0.023630 -0.114388 -0.088681
7.07823 4.31952 0.05423 0.071832 -0.040501 0.048533
7.15630 6.69521 1.43731 -0.023789 0.028938 0.008048
2.72028 9.44365 5.41741 -0.047003 0.012918 0.092698
0.48113 8.50328 6.48208 -0.059823 0.062581 -0.060547
7.14449 0.57700 3.62455 0.024290 0.020533 -0.031168
8.63897 8.71694 2.81898 -0.091677 -0.036106 -0.074719
2.68844 8.48431 7.93683 -0.054065 0.041046 -0.029479
3.55067 6.04634 7.49791 0.089855 -0.031248 -0.016938
6.10083 6.73321 8.01318 0.027908 0.038797 0.020318
8.53622 7.35791 9.03103 0.040430 -0.000418 0.057272
5.92428 1.11440 10.09944 -0.033839 0.002181 0.037413
3.77912 1.93489 1.21260 0.043363 -0.075610 -0.036071
9.22794 10.17192 7.94705 -0.013631 0.114550 -0.011625
9.90601 2.41591 7.23046 -0.024086 -0.029106 0.003616
7.77835 4.29149 6.96896 -0.126272 0.005580 0.011610
5.59663 5.24334 5.83362 0.013429 0.122539 0.046122
3.43116 3.28830 9.24047 -0.155313 -0.022995 -0.227651
4.88087 7.67306 5.82505 -0.052553 -0.035644 0.026472
7.98537 8.17382 6.67982 0.001825 -0.036099 -0.037431
9.04603 10.03761 5.21596 -0.062920 0.117919 -0.141467
4.50150 1.00916 7.95816 0.073635 -0.109311 0.012714
5.23223 3.33521 7.32687 0.091872 0.057292 0.067677
9.00807 6.10949 3.22334 -0.015246 0.046051 0.064057
6.67231 7.40114 3.90908 0.098968 -0.005782 -0.050271
3.81886 9.58080 0.28585 0.002340 0.046052 0.043027
4.04168 3.33891 9.99296 0.080287 -0.061117 0.178712
8.59463 3.87788 6.63563 0.064197 0.012246 0.049360
3.44989 9.54486 9.59571 -0.015195 0.001987 -0.078748
1.90578 8.12129 1.83692 -0.000546 0.010699 -0.008366
5.36765 0.06928 2.07174 -0.015285 0.018296 0.001722
5.42599 2.21912 3.03128 0.030967 0.035432 -0.032610
-----------------------------------------------------------------------------------
total drift: 0.070199 -0.030170 0.006681
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7872853742 eV
energy without entropy= -580.8749981149 energy(sigma->0) = -580.81652295
d Force = 0.5243314E-03[ 0.299E-04, 0.102E-02] d Energy = 0.5070062E-03 0.173E-04
d Force =-0.7515914E-01[-0.737E-01,-0.767E-01] d Ewald =-0.7516020E-01 0.106E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1916801E-02 (-0.5351809E+00)
number of electron 389.9999909 magnetization
augmentation part 27.8468323 magnetization
free energy = -0.580789204469E+03 energy without entropy= -0.580873182761E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.1038654E-01 (-0.1207306E-01)
number of electron 389.9999909 magnetization
augmentation part 27.8485512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8650
0.8650
free energy = -0.580799591013E+03 energy without entropy= -0.580882617593E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1001061E-02 (-0.2892383E-03)
number of electron 389.9999909 magnetization
augmentation part 27.8465725 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
1.1227 1.1227
free energy = -0.580798589952E+03 energy without entropy= -0.580878801509E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 4) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.5142295E-03 (-0.2030901E-03)
number of electron 389.9999909 magnetization
augmentation part 27.8485400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
2.0186 0.9793 0.4872
free energy = -0.580798075722E+03 energy without entropy= -0.580877435734E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 5) ---------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) : 0.3546045E-03 (-0.1463708E-03)
number of electron 389.9999909 magnetization
augmentation part 27.8468214 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0586
2.0761 0.8352 0.8352 0.4880
free energy = -0.580797721118E+03 energy without entropy= -0.580873154083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 6) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.9019890E-04 (-0.4807746E-04)
number of electron 389.9999909 magnetization
augmentation part 27.8468229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9653
2.1553 0.7965 0.7965 0.6008 0.4772
free energy = -0.580797630919E+03 energy without entropy= -0.580871696497E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 7) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.1030431E-03 (-0.5791189E-05)
number of electron 389.9999909 magnetization
augmentation part 27.8467785 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.2542 1.1901 1.1901 0.4955 0.7276 0.7276
free energy = -0.580797527876E+03 energy without entropy= -0.580870476618E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 8) ---------------------------------------
eigenvalue-minimisations : 5360
total energy-change (2. order) : 0.2796455E-03 (-0.1042812E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8466244 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.2681 1.2107 1.2107 0.7276 0.7276 0.4973 0.2630
free energy = -0.580797248230E+03 energy without entropy= -0.580866790293E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 9) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.6179716E-04 (-0.9077980E-05)
number of electron 389.9999909 magnetization
augmentation part 27.8467405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9239
2.2581 1.2167 1.2167 0.7899 0.7899 0.4794 0.4794 0.1608
free energy = -0.580797310027E+03 energy without entropy= -0.580867571964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 10) ---------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.1185525E-03 (-0.1932222E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8465915 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2190
2.1677 2.1677 0.9656 1.3600 1.3600 1.0310 0.7083 0.7083 0.5025
free energy = -0.580797191475E+03 energy without entropy= -0.580866059599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 11) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.7647388E-05 (-0.1183773E-03)
number of electron 389.9999910 magnetization
augmentation part 27.8460246 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
1.2752 2.0581 1.5020 1.5020 1.5784 1.2045 0.7069 0.7069 0.4917 0.5259
free energy = -0.580797183828E+03 energy without entropy= -0.580863776060E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 12) ---------------------------------------
eigenvalue-minimisations : 6056
total energy-change (2. order) :-0.4770782E-03 (-0.3220792E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8461126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
1.6097 2.0558 2.0558 0.9202 0.9202 1.1451 1.0347 1.0347 0.5024 0.7040
0.7040
free energy = -0.580797660906E+03 energy without entropy= -0.580869146435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 13) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.2499499E-03 (-0.4741512E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8459832 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1977
2.4257 2.4257 1.4215 1.4215 0.9979 0.8505 0.8505 0.7239 0.7239 0.5021
1.1420 0.8867
free energy = -0.580797910856E+03 energy without entropy= -0.580872154102E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 14) ---------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.1134016E-03 (-0.1789400E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8458110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
1.3036 1.3036 2.3636 2.3636 1.5974 1.5974 0.9995 0.8769 0.8769 0.7155
0.7155 0.5022 0.3087
free energy = -0.580797797454E+03 energy without entropy= -0.580870520346E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 15) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.7900602E-04 (-0.5571677E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8457792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2085
1.5245 1.5245 2.4032 2.4032 1.6798 1.6798 0.9943 0.8799 0.8799 0.7084
0.7084 0.5020 0.5156 0.5156
free energy = -0.580797718448E+03 energy without entropy= -0.580869837844E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 16) ---------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.3582515E-03 (-0.1434642E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8455186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
6.1267 1.4868 1.4868 2.4233 2.1612 0.9124 0.9124 1.0889 1.0889 0.9886
0.7288 0.7288 0.5019 0.6940 0.6940
free energy = -0.580797360197E+03 energy without entropy= -0.580865325335E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 17) ---------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.1904324E-02 (-0.2428885E-03)
number of electron 389.9999909 magnetization
augmentation part 27.8464316 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3779
6.1533 1.4868 1.4868 2.4113 2.1723 0.9147 0.9147 1.0801 1.0801 0.9880
0.7302 0.7302 0.5019 0.6946 0.6946 0.0069
free energy = -0.580799264521E+03 energy without entropy= -0.580885321572E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 18) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.6050687E-03 (-0.3454955E-03)
number of electron 389.9999910 magnetization
augmentation part 27.8459884 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2743
5.5273 2.5096 1.4680 1.4680 2.1887 1.0773 1.0773 0.8471 0.8471 0.9742
0.7275 0.7275 0.7088 0.7088 0.5019 0.1374 0.1675
free energy = -0.580799869590E+03 energy without entropy= -0.580886901482E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 19) ---------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.4344113E-03 (-0.1399267E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8460697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2104
5.2582 2.4285 2.2052 1.4793 1.4793 1.1092 1.1092 0.9743 0.7616 0.7616
0.7080 0.7080 0.5019 0.6489 0.6489 0.3452 0.3452 0.3136
free energy = -0.580799435178E+03 energy without entropy= -0.580884869009E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 20) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.4976144E-03 (-0.4214714E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8464333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1432
3.5794 2.6336 2.1173 1.5503 1.5503 0.7300 0.9674 0.9674 0.9375 0.9375
0.9408 0.7129 0.7129 0.6654 0.6654 0.5019 0.6001 0.6001 0.3516
free energy = -0.580798937564E+03 energy without entropy= -0.580882685435E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 21) ---------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) : 0.7264982E-03 (-0.3927076E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8461291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
1.8216 1.8216 1.9799 1.9799 2.6518 2.1109 0.5929 0.5929 0.9933 0.9933
1.0250 1.0250 0.9534 0.7454 0.7454 0.7106 0.7106 0.5020 0.4522 0.4071
free energy = -0.580798211066E+03 energy without entropy= -0.580877146741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 22) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.3482021E-03 (-0.1432649E-03)
number of electron 389.9999910 magnetization
augmentation part 27.8462001 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1285
2.2593 2.2593 2.6523 1.7265 1.7265 2.1279 0.5925 0.5925 1.0038 1.0038
1.0319 1.0319 0.9214 0.8182 0.7365 0.7365 0.6587 0.5019 0.4833 0.4833
0.3497
free energy = -0.580797862864E+03 energy without entropy= -0.580874355254E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 23) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.2588239E-03 (-0.3866411E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8462103 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0975
2.7823 2.2699 2.2699 1.7139 1.7139 2.1234 0.5904 0.5904 1.0072 1.0072
1.0122 1.0122 0.8794 0.8794 0.7387 0.7387 0.6556 0.5020 0.4356 0.4356
0.3938 0.3938
free energy = -0.580797604040E+03 energy without entropy= -0.580871708665E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 24) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) : 0.5780763E-05 (-0.1266160E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8461836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
2.8003 2.2626 2.2626 1.6998 1.6998 2.1866 0.5881 0.5881 0.9841 0.9841
1.0388 1.0388 0.8806 0.8806 0.5727 0.5727 0.7305 0.7305 0.6548 0.5020
0.4251 0.4251 0.3009
free energy = -0.580797598259E+03 energy without entropy= -0.580871528511E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 25) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.5270941E-04 (-0.3443356E-06)
number of electron 389.9999910 magnetization
augmentation part 27.8461707 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1522
3.4373 2.1514 2.1514 2.3909 1.6860 1.6860 1.3345 1.3345 1.1150 1.1150
0.5874 0.5874 0.9158 0.9158 0.8609 0.8609 0.7544 0.7544 0.6624 0.5019
0.5451 0.5451 0.3796 0.3796
free energy = -0.580797545549E+03 energy without entropy= -0.580870937994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 35( 26) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.8298914E-05 (-0.7755234E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8461707 magnetization
free energy = -0.580797537251E+03 energy without entropy= -0.580870793289E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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26 -73.5898 27 -73.4304 28 -73.8627 29 -73.6694 30 -73.5213
31 -73.7385 32 -73.7359 33 -73.5117 34 -73.7274 35 -73.7201
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71 -73.6975 72 -73.0582 73 -37.1929 74 -37.3015 75 -37.1477
76 -33.4316 77 -33.5015 78 -33.6973
E-fermi : 0.2627 XC(G=0): -8.4246 alpha+bet : -8.9420
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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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3255.97375 -3747.77792 -4940.56456 -145.01593 -676.84105 -662.24971
Hartree 4115.24843 4009.37360 3191.64272 -74.43165 -684.23305 -417.10088
E(xc) -1812.10008 -1812.64999 -1812.45475 -0.14163 -0.13786 -0.07871
Local -6538.66438 -5988.57239 -3967.72089 212.29802 1381.56950 1073.84527
n-local -415.78757 -430.64934 -446.48956 -3.23841 9.96851 -5.55326
augment 209.83248 213.63507 214.47187 0.85142 -2.34093 0.39692
Kinetic 7184.38936 7249.98930 7269.02205 14.13944 -40.72417 11.68617
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.3130475 -19.9092052 -5.3506459 4.4612538 -12.7390590 0.9457927
in kB -39.6134449 -29.9726668 -8.0552250 6.7162738 -19.1782427 1.4238604
external PRESSURE = -25.8804455 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
-.208E+02 -.419E+01 0.140E+02 0.206E-12 0.185E-12 -.604E-13 0.207E+02 0.408E+01 -.139E+02 0.166E+00 0.616E-01 -.380E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76789 4.52694 2.83493 -0.016866 -0.024120 -0.009139
8.65593 3.82366 10.12230 -0.055668 -0.034686 0.022009
2.95281 2.29576 2.56955 0.118384 0.001480 -0.068131
3.78954 10.10507 4.41874 0.001911 0.018811 -0.105374
1.80971 6.88305 1.05495 0.007833 0.030906 0.073306
6.02669 0.62695 8.53892 -0.075816 0.110674 0.020701
0.26405 2.26907 3.58255 0.050771 -0.016464 -0.013373
3.75491 5.16905 2.55373 -0.038212 -0.073672 0.001391
9.85704 6.39113 9.23553 0.046373 -0.078472 0.108074
1.18599 1.99469 6.61937 0.087333 0.007265 -0.069400
6.05700 1.63318 4.20495 -0.080307 -0.005944 -0.068411
5.08543 7.51816 4.21091 -0.040166 -0.047825 0.011296
6.52246 5.15054 1.35422 -0.014204 -0.055724 -0.006795
1.87901 9.29113 6.78186 0.026205 0.072980 -0.112468
8.62045 -0.07677 3.64921 -0.122992 0.062005 -0.105370
2.48511 6.90819 8.38734 0.085054 0.010304 0.019915
7.26132 7.87760 8.12332 -0.059674 0.031021 0.016007
4.70962 0.59050 0.87673 0.019653 0.074078 0.065264
8.81525 1.54606 8.13873 -0.084415 0.060066 0.041716
6.36229 3.87816 6.30334 -0.133463 -0.065732 0.003300
5.01341 6.39759 6.83560 0.039968 -0.025820 -0.003804
9.22767 9.21450 6.58819 0.037826 0.048636 0.024558
3.91323 2.57916 7.85496 0.063945 -0.011517 0.066301
7.88242 7.25888 2.83038 -0.015627 -0.040388 -0.036663
7.12426 4.38582 2.70331 -0.038372 -0.005073 0.005460
9.34355 4.02314 1.38675 -0.030602 0.014973 -0.048760
9.42592 4.82988 9.11698 0.055217 0.056966 0.035284
8.84394 2.27288 9.61100 0.038398 0.094079 -0.000627
3.58273 3.67793 3.20764 0.045422 0.050043 0.023080
1.36360 2.61362 2.42684 -0.044265 -0.068124 0.063620
1.53191 0.56577 7.32034 0.045301 -0.044806 0.008744
3.01521 0.91780 3.43330 0.053594 0.021316 0.079208
0.25823 6.73888 0.51626 0.031942 0.007515 -0.076440
7.20479 1.48107 7.75043 0.096553 -0.023662 -0.024683
6.45332 9.25149 8.55867 0.058001 -0.121590 -0.026496
9.48572 3.54677 3.91052 -0.033287 -0.024324 -0.027514
9.66758 0.97982 2.99408 0.052559 -0.069025 -0.000673
4.89918 5.10817 1.36241 0.029823 -0.027895 0.011294
2.30225 5.60499 1.96102 -0.022625 0.021884 0.007387
0.91551 6.49197 8.18505 -0.121196 0.006038 -0.037817
2.82193 6.85004 9.96826 0.020766 0.019712 0.027170
2.56976 2.81040 6.92788 -0.051032 0.021500 -0.131018
0.98891 1.96947 5.01186 0.043607 -0.012279 0.008880
4.98001 0.77629 5.11925 -0.007140 -0.024986 0.036956
6.67381 2.82538 5.10724 0.008670 0.003415 0.071685
4.23953 6.25783 3.64050 -0.002191 -0.018356 0.043283
4.44630 8.87581 3.57284 0.009162 -0.123282 -0.033790
7.07858 4.31768 0.05475 0.061974 -0.020472 0.030558
7.15740 6.69318 1.43839 -0.054605 0.002567 -0.021423
2.71917 9.44190 5.41852 -0.013487 0.021930 0.033402
0.47953 8.50708 6.47980 -0.041364 0.011277 -0.062501
7.14715 0.58517 3.62234 0.096197 -0.031884 -0.048186
8.63479 8.71809 2.81547 -0.079616 -0.034781 -0.058378
2.68797 8.48372 7.93590 -0.066933 0.048193 -0.025435
3.55312 6.04537 7.49894 0.019630 -0.000684 0.026607
6.10227 6.73314 8.01262 0.074153 0.090887 0.064797
8.53829 7.35883 9.03131 0.043159 0.004410 0.043454
5.92239 1.11592 10.09890 0.038874 -0.020517 -0.093716
3.78132 1.93327 1.21192 -0.060228 0.035235 0.043103
9.22880 10.17491 7.94525 -0.008982 0.047291 -0.060565
9.90878 2.41573 7.22876 -0.068310 -0.000574 0.008095
7.77568 4.29128 6.97276 0.102240 0.013000 0.061362
5.60052 5.24751 5.83661 0.009830 0.098196 0.014353
3.42661 3.28652 9.23515 0.063868 0.023322 0.139500
4.87919 7.67294 5.82575 -0.052975 0.007186 0.010552
7.98664 8.17288 6.67861 -0.031960 -0.072436 -0.017288
9.03908 10.03914 5.21233 0.013567 0.016568 0.140986
4.50385 1.00882 7.95705 0.077786 -0.108718 -0.001219
5.23411 3.33558 7.33193 0.042045 0.058190 0.058022
9.00582 6.10905 3.22828 -0.021183 0.052838 0.055134
6.67336 7.40013 3.90900 0.008294 0.001098 0.005961
3.81641 9.58445 0.28504 -0.098688 -0.046886 -0.143964
4.03768 3.33389 9.99804 -0.176563 -0.105392 -0.146541
8.59925 3.88394 6.64390 -0.027844 0.041626 0.064920
3.44877 9.54412 9.59161 0.038060 0.016938 0.051949
1.90526 8.12344 1.83871 0.000145 -0.003206 -0.014233
5.36482 0.06858 2.06900 -0.028928 0.032318 -0.034481
5.42042 2.22246 3.03594 0.055690 0.020576 -0.013969
-----------------------------------------------------------------------------------
total drift: 0.072927 -0.043016 -0.003180
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7975372505 eV
energy without entropy= -580.8707932893 energy(sigma->0) = -580.82195593
d Force = 0.1063518E-01[ 0.200E-02, 0.193E-01] d Energy = 0.1025188E-01 0.383E-03
d Force =-0.8777362E+00[-0.874E+00,-0.882E+00] d Ewald =-0.8777268E+00-0.933E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.010252 1 .order -0.010635 -0.019266 -0.002004
(g-gl).g = 0.346E-01 g.g = 0.413E-01 gl.gl = 0.566E-01
g(Force) = 0.413E-01 g(Stress)= 0.000E+00 ortho = 0.302E-03
gamma = 0.61169
trial = 0.46479
opt step = 0.52840 (harmonic = 0.51876) maximal distance =0.01027232
next E = -580.797673 (d E = -0.01039)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) : 0.9477807E-04 (-0.1002299E-01)
number of electron 389.9999910 magnetization
augmentation part 27.8466258 magnetization
free energy = -0.580797450771E+03 energy without entropy= -0.580869528032E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 2) ---------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.2152196E-03 (-0.3306559E-03)
number of electron 389.9999910 magnetization
augmentation part 27.8463198 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
0.9962
free energy = -0.580797235552E+03 energy without entropy= -0.580865225812E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 3) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2071934E-03 (-0.9427432E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8471314 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8704
0.8704 0.8704
free energy = -0.580797028358E+03 energy without entropy= -0.580862729553E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 4) ---------------------------------------
eigenvalue-minimisations : 5080
total energy-change (2. order) : 0.1641479E-03 (-0.1794141E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8464625 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9751
1.1528 1.1528 0.6195
free energy = -0.580796864210E+03 energy without entropy= -0.580860446440E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 5) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) : 0.2258181E-03 (-0.8245896E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8466151 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
2.8424 0.9235 0.9235 0.5092
free energy = -0.580796638392E+03 energy without entropy= -0.580857901154E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 6) ---------------------------------------
eigenvalue-minimisations : 5336
total energy-change (2. order) : 0.3820863E-03 (-0.2782966E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8464680 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2802
3.0046 1.0928 0.8816 0.8816 0.5403
free energy = -0.580796256306E+03 energy without entropy= -0.580853183151E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 7) ---------------------------------------
eigenvalue-minimisations : 5728
total energy-change (2. order) : 0.4513039E-03 (-0.7730051E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8463575 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8269
3.7389 3.7389 1.0237 1.0237 0.9130 0.5233
free energy = -0.580795805002E+03 energy without entropy= -0.580847108775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 8) ---------------------------------------
eigenvalue-minimisations : 5768
total energy-change (2. order) : 0.4973282E-03 (-0.1362405E-03)
number of electron 389.9999911 magnetization
augmentation part 27.8462455 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7556
3.8458 3.8458 1.0842 1.0842 1.0647 0.8403 0.5243
free energy = -0.580795307674E+03 energy without entropy= -0.580838248123E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 9) ---------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.1936634E-03 (-0.1675655E-03)
number of electron 389.9999910 magnetization
augmentation part 27.8466094 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5506
4.1770 3.5777 1.1034 1.1034 1.0210 0.8361 0.5242 0.0622
free energy = -0.580795501337E+03 energy without entropy= -0.580839415713E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 36( 10) ---------------------------------------
eigenvalue-minimisations : 4256
total energy-change (2. order) : 0.3288369E-05 (-0.6359929E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8466094 magnetization
free energy = -0.580795498049E+03 energy without entropy= -0.580839107816E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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76 -33.4426 77 -33.3027 78 -33.5995
E-fermi : 0.3664 XC(G=0): -8.4245 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
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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 486.74247 486.74247 486.74247
Ewald -3255.07236 -3748.14043 -4940.98399 -144.83737 -676.63560 -662.27872
Hartree 4115.03408 4008.98476 3192.36107 -74.62592 -684.04592 -417.14828
E(xc) -1812.10731 -1812.65461 -1812.46724 -0.14117 -0.13515 -0.07978
Local -6538.80112 -5987.99470 -3968.29893 212.60619 1381.38494 1074.03664
n-local -415.71009 -430.70622 -446.41489 -3.26598 9.92883 -5.51989
augment 209.79292 213.67309 214.47031 0.84521 -2.34975 0.37684
Kinetic 7183.95371 7250.45105 7269.40192 14.03635 -40.91287 11.48719
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.1676963 -19.6445828 -5.1892684 4.6173195 -12.7655194 0.8739940
in kB -39.3946233 -29.5742863 -7.8122762 6.9512257 -19.2180780 1.3157697
external PRESSURE = -25.5937286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.394E+02 -.592E+02 -.489E+02 -.350E+02 0.641E+02 0.595E+02 -.433E+01 -.478E+01 -.106E+02 0.382E-02 0.130E-01 -.967E-02
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0.102E+03 0.108E+03 -.803E+02 -.105E+03 -.133E+03 0.104E+03 0.360E+01 0.249E+02 -.244E+02 -.286E-02 -.136E-01 -.988E-02
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0.425E+02 0.475E+01 0.461E+02 -.456E+02 -.528E+01 -.535E+02 0.315E+01 0.568E+00 0.752E+01 0.118E-02 -.230E-02 0.430E-02
0.109E+02 -.325E+02 -.199E+02 -.106E+02 0.354E+02 0.216E+02 -.245E+00 -.288E+01 -.178E+01 -.859E-03 -.709E-03 -.166E-02
-.189E+02 0.170E+02 0.105E+01 0.204E+02 -.183E+02 0.162E+01 -.161E+01 0.136E+01 -.276E+01 -.644E-03 -.153E-02 -.218E-02
-.316E+01 -.793E+01 0.255E+02 0.188E+01 0.945E+01 -.282E+02 0.135E+01 -.150E+01 0.274E+01 0.504E-03 0.102E-02 -.128E-03
-----------------------------------------------------------------------------------------------
-.209E+02 -.403E+01 0.144E+02 0.513E-13 0.178E-12 0.121E-12 0.209E+02 0.398E+01 -.144E+02 0.308E-01 0.104E-01 0.342E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76757 4.52696 2.83534 -0.017955 -0.042903 -0.011534
8.65608 3.82373 10.12222 -0.072641 -0.087189 0.083761
2.95235 2.29578 2.56945 0.184473 -0.041484 -0.117224
3.78936 10.10465 4.41859 0.044812 0.037047 -0.159900
1.80990 6.88313 1.05528 0.033722 0.033491 0.088791
6.02727 0.62691 8.53859 -0.228876 0.192736 0.075453
0.26413 2.26877 3.58247 0.079503 -0.026868 -0.029576
3.75482 5.16900 2.55391 -0.039024 -0.117700 0.006943
9.85731 6.39133 9.23558 0.068478 -0.063439 0.135398
1.18613 1.99450 6.61926 0.147675 0.032816 -0.091159
6.05696 1.63336 4.20520 -0.152024 0.009441 -0.139646
5.08541 7.51787 4.21110 -0.082539 0.024798 -0.025534
6.52215 5.15020 1.35424 -0.032832 -0.066357 0.012800
1.87898 9.29114 6.78177 0.081685 0.113687 -0.117618
8.62051 -0.07678 3.64920 -0.174849 0.097814 -0.169442
2.48536 6.90822 8.38747 0.133278 0.018164 0.031155
7.26157 7.87762 8.12332 -0.107614 0.075863 0.034123
4.70950 0.59059 0.87609 0.120646 0.069811 0.218262
8.81522 1.54643 8.13826 -0.100587 0.047642 0.056700
6.36232 3.87862 6.30411 -0.351339 -0.232936 -0.014271
5.01347 6.39782 6.83572 -0.001567 -0.006010 0.009417
9.22745 9.21442 6.58806 0.041875 0.090935 0.012656
3.91275 2.57911 7.85461 0.124815 -0.021399 0.163742
7.88221 7.25893 2.83043 -0.009774 -0.023356 -0.033251
7.12411 4.38529 2.70313 -0.028702 0.008618 -0.000194
9.34333 4.02305 1.38697 -0.032496 0.024323 -0.066478
9.42611 4.82977 9.11737 0.052040 0.081115 0.006932
8.84429 2.27298 9.61085 0.040794 0.112630 -0.011408
3.58244 3.67773 3.20755 0.040396 0.089173 0.027724
1.36328 2.61405 2.42667 -0.068533 -0.062627 0.070407
1.53228 0.56627 7.32024 0.023002 -0.078524 0.011163
3.01497 0.91754 3.43273 0.030328 0.013415 0.104618
0.25841 6.73904 0.51648 0.012238 -0.003543 -0.102705
7.20486 1.48086 7.75052 0.177520 -0.003253 -0.047496
6.45354 9.25160 8.55885 0.100096 -0.187125 -0.047564
9.48576 3.54606 3.91024 -0.052010 -0.001645 -0.023358
9.66882 0.97900 2.99401 0.044966 -0.082218 0.007769
4.89909 5.10786 1.36258 0.044586 -0.014562 0.009624
2.30231 5.60513 1.96126 -0.035996 0.036126 -0.000893
0.91584 6.49206 8.18522 -0.153608 0.001146 -0.039228
2.82228 6.85011 9.96868 0.004880 0.019244 0.007676
2.57008 2.81027 6.92730 -0.106555 0.020101 -0.167591
0.98916 1.96957 5.01147 0.032189 -0.015340 0.029634
4.97992 0.77588 5.11840 -0.004096 -0.034794 0.058388
6.67344 2.82547 5.10770 0.057643 0.071727 0.131520
4.23956 6.25757 3.64054 0.005189 -0.028031 0.051902
4.44625 8.87536 3.57255 0.013153 -0.173185 0.006926
7.07863 4.31743 0.05483 0.082962 -0.010961 0.013424
7.15755 6.69290 1.43854 -0.055026 -0.005289 -0.030374
2.71902 9.44166 5.41868 -0.042272 0.008779 0.055174
0.47931 8.50760 6.47948 -0.063454 -0.003598 -0.061633
7.14752 0.58629 3.62204 0.155962 -0.060713 -0.031313
8.63421 8.71825 2.81499 -0.072485 -0.047344 -0.052667
2.68790 8.48363 7.93578 -0.084692 0.030085 -0.025315
3.55345 6.04524 7.49908 0.019787 0.007881 0.024632
6.10247 6.73313 8.01254 0.096263 0.086191 0.063423
8.53857 7.35895 9.03135 0.049702 -0.011764 0.031277
5.92213 1.11613 10.09883 0.090476 -0.031546 -0.158080
3.78162 1.93305 1.21183 -0.106768 0.073534 0.067217
9.22892 10.17532 7.94500 -0.005479 0.024013 -0.074341
9.90916 2.41571 7.22853 -0.105626 0.014560 0.013083
7.77531 4.29126 6.97328 0.186994 0.058172 0.089140
5.60106 5.24808 5.83702 0.076008 0.106960 -0.015874
3.42599 3.28627 9.23442 0.075025 0.038455 0.153126
4.87896 7.67293 5.82585 -0.040988 -0.014411 0.035916
7.98681 8.17275 6.67844 -0.027737 -0.085821 -0.008474
9.03813 10.03935 5.21183 0.030434 -0.010640 0.202876
4.50417 1.00877 7.95690 0.091203 -0.148431 -0.011892
5.23437 3.33563 7.33262 0.115139 0.137159 -0.007134
9.00551 6.10899 3.22896 -0.022289 0.052016 0.053734
6.67350 7.39999 3.90899 0.013982 -0.015041 0.012520
3.81607 9.58494 0.28493 -0.144213 -0.115551 -0.211156
4.03714 3.33321 9.99873 -0.216212 -0.130046 -0.194364
8.59988 3.88477 6.64503 -0.027158 0.040045 0.062803
3.44861 9.54401 9.59105 0.034664 0.037364 0.068232
1.90519 8.12373 1.83896 -0.002055 -0.003832 -0.016917
5.36443 0.06849 2.06862 -0.065007 0.054498 -0.095594
5.41966 2.22292 3.03658 0.076494 0.017901 0.011136
-----------------------------------------------------------------------------------
total drift: 0.074787 -0.038258 0.008443
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.7954980490 eV
energy without entropy= -580.8391078161 energy(sigma->0) = -580.81003464
d Force =-0.6078701E-04[-0.396E-03, 0.274E-03] d Energy =-0.2039202E-02 0.198E-02
d Force =-0.1195189E+00[-0.119E+00,-0.120E+00] d Ewald =-0.1195171E+00-0.182E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3704643E-02 (-0.1236018E+00)
number of electron 389.9999910 magnetization
augmentation part 27.8480726 magnetization
free energy = -0.580799205981E+03 energy without entropy= -0.580845199007E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 2) ---------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) :-0.2408351E-02 (-0.2808277E-02)
number of electron 389.9999910 magnetization
augmentation part 27.8484576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8602
0.8602
free energy = -0.580801614332E+03 energy without entropy= -0.580849168928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 3) ---------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) : 0.1900983E-03 (-0.6828796E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8476712 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
1.0918 1.2716
free energy = -0.580801424233E+03 energy without entropy= -0.580848899459E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 4) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.8862451E-04 (-0.4138881E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8483111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2037
2.0012 0.9612 0.6487
free energy = -0.580801335609E+03 energy without entropy= -0.580849601150E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 5) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.1142263E-04 (-0.1540883E-04)
number of electron 389.9999910 magnetization
augmentation part 27.8478495 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1264
2.1271 0.8652 0.8652 0.6483
free energy = -0.580801324186E+03 energy without entropy= -0.580849711107E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 37( 6) ---------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) : 0.5076734E-05 (-0.3602885E-05)
number of electron 389.9999910 magnetization
augmentation part 27.8478495 magnetization
free energy = -0.580801319109E+03 energy without entropy= -0.580850015617E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8674 2 -87.8474 3 -87.7931 4 -87.7551 5 -87.2287
6 -87.9445 7 -87.9071 8 -87.8770 9 -87.9081 10 -88.1115
11 -87.2270 12 -87.7550 13 -87.9582 14 -87.8006 15 -87.9214
16 -87.8352 17 -88.0870 18 -86.8277 19 -88.3137 20 -87.4573
21 -87.7596 22 -87.8923 23 -87.6107 24 -88.1019 25 -73.5695
26 -73.5945 27 -73.4904 28 -73.8803 29 -73.6523 30 -73.5070
31 -73.7480 32 -73.6973 33 -73.5411 34 -73.7456 35 -73.7284
36 -73.8973 37 -73.6795 38 -73.8828 39 -73.5538 40 -73.6235
41 -73.4502 42 -73.6956 43 -73.8250 44 -73.5661 45 -73.6511
46 -73.7427 47 -73.5254 48 -73.6247 49 -73.6980 50 -73.8418
51 -73.6789 52 -73.6383 53 -73.9655 54 -73.8873 55 -73.7896
56 -73.7020 57 -73.7849 58 -73.2515 59 -73.4770 60 -73.7933
61 -74.0364 62 -73.2855 63 -73.3981 64 -73.1532 65 -73.5252
66 -73.6544 67 -73.8455 68 -73.4660 69 -73.4014 70 -73.6941
71 -73.7094 72 -73.0122 73 -37.0795 74 -37.3927 75 -37.1116
76 -33.4446 77 -33.3364 78 -33.6168
E-fermi : 0.3433 XC(G=0): -8.4244 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5380 2.00000
2 -19.3099 2.00000
3 -19.1307 2.00000
4 -19.0815 2.00000
5 -18.9727 2.00000
6 -18.9456 2.00000
7 -18.8365 2.00000
8 -18.7994 2.00000
9 -18.6859 2.00000
10 -18.6260 2.00000
11 -18.5921 2.00000
12 -18.5081 2.00000
13 -18.4378 2.00000
14 -18.2773 2.00000
15 -18.2630 2.00000
16 -18.1990 2.00000
17 -18.0591 2.00000
18 -17.9646 2.00000
19 -17.9223 2.00000
20 -17.8749 2.00000
21 -17.7769 2.00000
22 -17.7452 2.00000
23 -17.6459 2.00000
24 -17.6410 2.00000
25 -17.6247 2.00000
26 -17.5442 2.00000
27 -17.5266 2.00000
28 -17.5133 2.00000
29 -17.4878 2.00000
30 -17.4652 2.00000
31 -17.4557 2.00000
32 -17.4266 2.00000
33 -17.4072 2.00000
34 -17.3847 2.00000
35 -17.3677 2.00000
36 -17.3343 2.00000
37 -17.3254 2.00000
38 -17.3131 2.00000
39 -17.2877 2.00000
40 -17.2539 2.00000
41 -17.2504 2.00000
42 -17.2329 2.00000
43 -17.2211 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
18.924 26.406 0.002 0.005 0.003 0.003 0.009 0.006
26.406 36.851 0.002 0.006 0.005 0.005 0.012 0.009
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0.006 0.009 -0.001 0.001 7.908 -0.002 0.001 14.754
total augmentation occupancy for first ion, spin component: 1
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0.001 0.003 0.212 -0.134 -1.881 -0.081 0.050 0.638
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3253.83131 -3749.76715 -4940.17701 -145.19014 -676.03501 -662.61236
Hartree 4115.66494 4008.24764 3192.65658 -74.47385 -682.97662 -416.67930
E(xc) -1812.13337 -1812.67628 -1812.49079 -0.14143 -0.13294 -0.07715
Local -6540.73771 -5985.75832 -3969.25724 212.75141 1379.49718 1073.74327
n-local -415.67321 -430.76433 -446.39598 -3.28453 9.85511 -5.59557
augment 209.80721 213.68152 214.47292 0.84383 -2.33569 0.38702
Kinetic 7184.09678 7250.53284 7269.33065 14.03136 -40.75208 11.58602
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0641960 -19.7616056 -5.1183943 4.5366631 -12.8800461 0.7519319
in kB -39.2388070 -29.7504603 -7.7055777 6.8298000 -19.3904942 1.1320093
external PRESSURE = -25.5649483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.643E+02 0.259E+02 0.197E+03 -.644E+02 -.235E+02 -.226E+03 0.502E-01 -.248E+01 0.292E+02 0.348E-02 -.930E-03 0.143E-03
0.100E+03 0.370E+02 0.854E+02 -.119E+03 -.441E+02 -.108E+03 0.185E+02 0.707E+01 0.229E+02 -.667E-02 -.560E-02 0.506E-03
0.264E+02 -.181E+03 0.127E+03 -.284E+02 0.198E+03 -.151E+03 0.196E+01 -.172E+02 0.235E+02 -.606E-02 0.288E-03 0.548E-02
0.815E+02 0.109E+03 0.947E+02 -.865E+02 -.121E+03 -.103E+03 0.503E+01 0.114E+02 0.833E+01 0.461E-02 -.202E-02 0.299E-02
-.162E+02 0.206E+03 0.114E+03 0.177E+02 -.235E+03 -.122E+03 -.159E+01 0.293E+02 0.837E+01 0.467E-02 0.227E-02 -.618E-02
0.122E+02 0.241E+02 0.144E+03 -.214E+02 -.311E+02 -.157E+03 0.922E+01 0.694E+01 0.129E+02 -.878E-02 0.410E-02 -.124E-02
-.146E+03 -.190E+02 0.150E+03 0.162E+03 0.202E+02 -.167E+03 -.159E+02 -.121E+01 0.167E+02 -.926E-02 0.279E-03 0.355E-03
-.308E+02 -.390E+02 -.991E+02 0.503E+02 0.512E+02 0.113E+03 -.196E+02 -.122E+02 -.141E+02 0.537E-02 0.488E-03 -.939E-02
0.113E+03 0.111E+03 0.234E+02 -.120E+03 -.135E+03 -.281E+02 0.718E+01 0.244E+02 0.469E+01 0.510E-02 -.607E-02 -.427E-02
0.148E+02 0.444E+02 -.142E+03 -.166E+02 -.608E+02 0.162E+03 0.186E+01 0.165E+02 -.206E+02 -.644E-02 -.614E-03 -.447E-02
-.257E+02 -.728E+02 -.106E+03 0.248E+02 0.810E+02 0.121E+03 0.906E+00 -.821E+01 -.143E+02 -.240E-04 0.737E-03 -.759E-03
-.108E+03 -.779E+01 -.155E+03 0.129E+03 0.262E+02 0.167E+03 -.202E+02 -.185E+02 -.126E+02 -.499E-02 0.342E-02 0.135E-02
0.615E+02 -.136E+01 0.784E+02 -.613E+02 0.161E+02 -.982E+02 -.285E+00 -.146E+02 0.199E+02 0.925E-02 0.369E-02 0.258E-02
-.749E+02 0.541E+02 -.213E+03 0.832E+02 -.670E+02 0.234E+03 -.826E+01 0.129E+02 -.206E+02 -.719E-03 0.540E-02 -.526E-02
-.496E+02 -.152E+03 -.133E+02 0.432E+02 0.174E+03 0.890E+01 0.629E+01 -.222E+02 0.440E+01 0.501E-02 -.476E-03 -.196E-02
-.131E+03 -.116E+03 -.747E+01 0.130E+03 0.142E+03 0.343E+02 0.196E+01 -.258E+02 -.268E+02 -.971E-02 -.325E-02 0.903E-03
0.267E+02 0.627E+01 0.102E+03 -.296E+02 -.241E+01 -.130E+03 0.306E+01 -.379E+01 0.278E+02 -.652E-02 0.333E-03 0.265E-02
0.158E+03 -.783E+02 -.884E+02 -.192E+03 0.920E+02 0.878E+02 0.345E+02 -.136E+02 0.828E+00 0.891E-04 -.151E-02 -.980E-02
0.577E+02 -.748E+02 -.338E+02 -.642E+02 0.102E+03 0.449E+02 0.648E+01 -.274E+02 -.111E+02 -.760E-02 0.133E-02 -.224E-02
-.159E+02 0.110E+03 0.117E+03 0.452E+01 -.125E+03 -.143E+03 0.113E+02 0.150E+02 0.257E+02 -.487E-02 0.146E-03 -.405E-02
-.366E+02 0.181E+02 0.577E+02 0.410E+02 -.316E+01 -.548E+02 -.431E+01 -.150E+02 -.269E+01 -.753E-02 0.260E-02 -.253E-02
0.998E+02 0.976E+02 -.106E+02 -.116E+03 -.117E+03 0.183E+01 0.163E+02 0.193E+02 0.872E+01 0.383E-02 0.307E-02 -.636E-02
0.398E+02 -.590E+02 -.493E+02 -.354E+02 0.638E+02 0.602E+02 -.433E+01 -.472E+01 -.108E+02 -.860E-03 0.813E-03 -.606E-04
-.229E+03 -.859E+02 -.135E+03 0.255E+03 0.947E+02 0.150E+03 -.257E+02 -.885E+01 -.151E+02 -.201E-02 0.260E-02 0.643E-02
-.659E+02 -.256E+02 -.219E+02 0.740E+02 0.262E+02 0.385E+02 -.815E+01 -.650E+00 -.165E+02 -.603E-02 0.230E-02 -.920E-03
0.102E+03 0.107E+03 -.804E+02 -.106E+03 -.132E+03 0.105E+03 0.371E+01 0.248E+02 -.244E+02 0.471E-02 0.152E-02 0.120E-02
-.333E+02 -.168E+02 -.554E+02 0.378E+02 0.172E+02 0.616E+02 -.482E+01 -.468E+00 -.646E+01 -.842E-03 -.242E-03 -.163E-02
-.805E+02 0.541E+01 0.351E+02 0.876E+02 -.858E+01 -.376E+02 -.708E+01 0.321E+01 0.259E+01 -.149E-03 -.643E-03 -.458E-03
0.424E+02 0.483E+01 0.462E+02 -.455E+02 -.538E+01 -.536E+02 0.314E+01 0.578E+00 0.753E+01 0.774E-04 0.521E-03 -.218E-02
0.109E+02 -.325E+02 -.198E+02 -.107E+02 0.353E+02 0.216E+02 -.242E+00 -.288E+01 -.178E+01 0.100E-02 -.534E-03 0.124E-02
-.189E+02 0.171E+02 0.960E+00 0.205E+02 -.184E+02 0.174E+01 -.161E+01 0.137E+01 -.276E+01 -.730E-03 0.118E-02 0.991E-03
-.314E+01 -.793E+01 0.254E+02 0.185E+01 0.945E+01 -.282E+02 0.136E+01 -.151E+01 0.274E+01 -.561E-03 -.104E-02 0.744E-03
-----------------------------------------------------------------------------------------------
-.208E+02 -.389E+01 0.144E+02 0.544E-12 -.497E-13 -.480E-12 0.209E+02 0.385E+01 -.144E+02 -.182E-01 -.246E-02 -.233E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76640 4.52681 2.83665 0.003172 -0.056794 -0.034800
8.65624 3.82351 10.12236 -0.062550 -0.066780 0.092901
2.95174 2.29564 2.56856 0.145292 -0.044020 -0.107131
3.78900 10.10345 4.41728 0.009876 0.012714 -0.161724
1.81071 6.88358 1.05683 0.015352 0.045597 0.059800
6.02805 0.62771 8.53786 -0.205887 0.129102 0.089390
0.26481 2.26765 3.58208 0.054830 -0.028727 -0.029582
3.75431 5.16825 2.55455 -0.026181 -0.098652 -0.003479
9.85856 6.39171 9.23644 0.039975 -0.076432 0.122259
1.18733 1.99401 6.61845 0.088231 0.056055 -0.116519
6.05606 1.63402 4.20533 -0.094523 0.027868 -0.119166
5.08493 7.51702 4.21160 -0.030834 -0.003959 -0.020787
6.52095 5.14871 1.35436 0.025641 -0.044239 0.001907
1.87930 9.29171 6.78092 0.020448 0.102275 -0.061293
8.61983 -0.07633 3.64834 -0.126938 0.079092 -0.183030
2.48688 6.90841 8.38809 0.093152 0.007069 0.049089
7.26185 7.87804 8.12349 -0.059833 0.052475 0.029806
4.70971 0.59125 0.87504 0.060975 0.025249 0.156645
8.81463 1.54792 8.13701 -0.036628 0.037707 0.075279
6.36069 3.87898 6.30661 -0.231548 -0.185047 -0.058447
5.01366 6.39853 6.83615 0.027671 -0.001535 0.033793
9.22693 9.21460 6.58770 0.018932 0.120261 -0.002067
3.91180 2.57884 7.85423 0.170592 -0.034764 0.120174
7.88146 7.25898 2.83041 0.004902 -0.038134 -0.044058
7.12346 4.38355 2.70253 -0.034500 0.010099 0.017651
9.34242 4.02288 1.38735 -0.032935 0.035011 -0.040236
9.42700 4.82982 9.11869 0.059666 0.097578 -0.000774
8.84564 2.27390 9.61031 0.032636 0.086338 -0.029062
3.58164 3.67749 3.20740 0.036813 0.067811 0.031545
1.36188 2.61516 2.42645 0.001064 -0.066051 0.044454
1.53364 0.56754 7.31995 0.035642 -0.129282 0.020085
3.01433 0.91672 3.43137 0.037010 0.004536 0.110561
0.25908 6.73956 0.51669 0.035984 0.002517 -0.075647
7.20596 1.48016 7.75059 0.134357 0.012654 -0.063170
6.45479 9.25101 8.55923 0.076022 -0.121684 -0.041019
9.48566 3.54368 3.90921 -0.075320 0.022873 -0.017156
9.67316 0.97584 2.99382 0.016041 -0.097998 0.008369
4.89899 5.10677 1.36320 0.008714 -0.015843 0.010182
2.30236 5.60580 1.96206 -0.032637 0.020735 0.010048
0.91616 6.49235 8.18561 -0.110075 0.008201 -0.042208
2.82349 6.85042 9.97011 -0.000183 0.021131 -0.015108
2.57062 2.80992 6.92454 -0.061224 0.037633 -0.148341
0.99017 1.96982 5.01030 0.044515 -0.023618 0.064859
4.97962 0.77436 5.11589 -0.001346 -0.036940 0.079432
6.67251 2.82614 5.10988 0.030464 0.036765 0.103307
4.23970 6.25659 3.64094 0.004545 -0.031698 0.055899
4.44613 8.87299 3.57159 -0.013591 -0.120117 0.008959
7.07921 4.31654 0.05513 0.054616 -0.003754 0.014308
7.15778 6.69194 1.43888 -0.069393 -0.027525 -0.037206
2.71830 9.44090 5.41946 0.027647 0.035134 -0.036830
0.47827 8.50932 6.47813 -0.014135 -0.008623 -0.055915
7.14951 0.58971 3.62087 0.094898 -0.026947 -0.037577
8.63194 8.71854 2.81313 -0.063516 -0.026216 -0.043455
2.68726 8.48351 7.93523 -0.078711 0.033375 -0.023704
3.55467 6.04484 7.49967 -0.001858 0.010970 0.039273
6.10360 6.73352 8.01260 0.073868 0.078794 0.063561
8.53976 7.35931 9.03163 0.037394 -0.004809 0.023023
5.92172 1.11666 10.09780 0.096432 -0.023437 -0.145739
3.78209 1.93267 1.21185 -0.112661 0.099553 0.063914
9.22929 10.17680 7.94381 -0.007216 0.017547 -0.076625
9.90989 2.41570 7.22782 -0.093121 0.021864 0.002996
7.77503 4.29145 6.97545 0.164797 0.048548 0.086342
5.60321 5.25051 5.83830 0.068842 0.064389 -0.025789
3.42429 3.28565 9.23276 0.104628 0.047859 0.236783
4.87799 7.67280 5.82635 -0.042784 0.008106 0.014661
7.98725 8.17190 6.67785 -0.036104 -0.084423 0.006301
9.03512 10.03999 5.21118 0.038765 -0.025575 0.231968
4.50569 1.00788 7.95634 0.056971 -0.105915 -0.030924
5.23581 3.33648 7.33489 0.019093 0.088358 0.047869
9.00437 6.10905 3.23148 -0.024178 0.033327 0.044874
6.67405 7.39945 3.90902 -0.048760 -0.007367 0.043048
3.81423 9.58603 0.28351 -0.108674 -0.080369 -0.173883
4.03423 3.33027 10.00008 -0.255309 -0.132176 -0.245475
8.60185 3.88773 6.64911 -0.042153 0.037782 0.056676
3.44827 9.54386 9.58952 0.034611 0.037895 0.056862
1.90494 8.12469 1.83969 -0.000337 -0.005139 -0.014681
5.36281 0.06844 2.06690 -0.041676 0.040708 -0.060316
5.41750 2.22454 3.03876 0.072246 0.021032 -0.005929
-----------------------------------------------------------------------------------
total drift: 0.070600 -0.041068 0.011283
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8013191094 eV
energy without entropy= -580.8500156169 energy(sigma->0) = -580.81755128
d Force = 0.5886899E-02[ 0.452E-02, 0.725E-02] d Energy = 0.5821060E-02 0.658E-04
d Force =-0.4213249E+00[-0.418E+00,-0.425E+00] d Ewald =-0.4213243E+00-0.622E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005821 1 .order -0.005887 -0.007250 -0.004524
(g-gl).g = 0.846E-01 g.g = 0.829E-01 gl.gl = 0.413E-01
g(Force) = 0.829E-01 g(Stress)= 0.000E+00 ortho =-0.622E-02
gamma = 2.05022
trial = 0.10342
opt step = 0.27503 (harmonic = 0.27503) maximal distance =0.01155848
next E = -580.805138 (d E = -0.00964)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.2078125E-02 (-0.3405702E+00)
number of electron 389.9999914 magnetization
augmentation part 27.8503870 magnetization
free energy = -0.580799246061E+03 energy without entropy= -0.580849512445E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 2) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.6517697E-02 (-0.7552166E-02)
number of electron 389.9999914 magnetization
augmentation part 27.8517176 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8672
0.8672
free energy = -0.580805763758E+03 energy without entropy= -0.580858808467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.6020103E-03 (-0.1701556E-03)
number of electron 389.9999914 magnetization
augmentation part 27.8502361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2028
1.0594 1.3462
free energy = -0.580805161748E+03 energy without entropy= -0.580859120453E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 4) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.3716296E-03 (-0.1394899E-03)
number of electron 389.9999914 magnetization
augmentation part 27.8513843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2016
2.0360 0.9756 0.5933
free energy = -0.580804790118E+03 energy without entropy= -0.580861956935E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 5) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1302899E-03 (-0.6568191E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8503863 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.1007 0.8596 0.8596 0.5490
free energy = -0.580804659828E+03 energy without entropy= -0.580863097580E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 6) ---------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.6024697E-04 (-0.2005366E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8505447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0677
2.2527 0.9372 0.9372 0.6304 0.5812
free energy = -0.580804599581E+03 energy without entropy= -0.580864185778E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 7) ---------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.7434724E-04 (-0.4572657E-05)
number of electron 389.9999914 magnetization
augmentation part 27.8506946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1976
2.5440 1.2962 1.2962 0.7469 0.7469 0.5552
free energy = -0.580804525234E+03 energy without entropy= -0.580865450008E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 8) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.1235129E-03 (-0.8049332E-05)
number of electron 389.9999914 magnetization
augmentation part 27.8507672 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1220
2.6272 1.5124 1.1753 0.7531 0.7531 0.5165 0.5165
free energy = -0.580804401721E+03 energy without entropy= -0.580867748506E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 9) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2654784E-04 (-0.1404749E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8507105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1131
2.7738 1.9524 1.0013 0.8049 0.8049 0.5479 0.5099 0.5099
free energy = -0.580804375173E+03 energy without entropy= -0.580868527135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 10) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.6455516E-04 (-0.1239550E-06)
number of electron 389.9999914 magnetization
augmentation part 27.8507764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.5708 2.2730 1.3550 1.3550 0.9697 0.7475 0.7475 0.5038 0.5038
free energy = -0.580804310618E+03 energy without entropy= -0.580869680481E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 11) ---------------------------------------
eigenvalue-minimisations : 3808
total energy-change (2. order) : 0.3601678E-04 (-0.3415312E-05)
number of electron 389.9999914 magnetization
augmentation part 27.8507703 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3181
2.8833 2.8833 1.6820 1.6820 0.9160 0.9160 0.7802 0.5629 0.4375 0.4375
free energy = -0.580804274601E+03 energy without entropy= -0.580870360404E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 12) ---------------------------------------
eigenvalue-minimisations : 5600
total energy-change (2. order) : 0.2997725E-03 (-0.1799200E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8511531 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
4.8256 3.1287 2.0235 1.0357 1.0357 1.0443 0.8082 0.5547 0.5547 0.5744
0.4078
free energy = -0.580803974829E+03 energy without entropy= -0.580875759695E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 13) ---------------------------------------
eigenvalue-minimisations : 5272
total energy-change (2. order) : 0.2560288E-03 (-0.6117271E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8512561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3597
3.5199 3.5199 1.6113 1.6113 0.9430 0.9430 0.9850 0.9850 0.6485 0.5483
0.5006 0.5006
free energy = -0.580803718800E+03 energy without entropy= -0.580880440555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 14) ---------------------------------------
eigenvalue-minimisations : 4304
total energy-change (2. order) :-0.5791341E-04 (-0.4750816E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8511167 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3142
4.5750 3.1953 1.4458 1.4458 0.8998 0.8998 1.2879 0.9772 0.6624 0.5652
0.4765 0.4765 0.1776
free energy = -0.580803776713E+03 energy without entropy= -0.580879958678E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 15) ---------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.1111898E-03 (-0.2577287E-05)
number of electron 389.9999913 magnetization
augmentation part 27.8512676 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3167
2.9754 2.6526 2.6526 2.1694 1.2349 1.2349 0.9792 0.9792 0.8355 0.6112
0.6112 0.5845 0.4569 0.4569
free energy = -0.580803665524E+03 energy without entropy= -0.580882115080E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 16) ---------------------------------------
eigenvalue-minimisations : 4156
total energy-change (2. order) :-0.1142661E-04 (-0.6734638E-05)
number of electron 389.9999913 magnetization
augmentation part 27.8511405 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6344
9.2101 2.5071 1.7919 1.7919 1.9319 1.2422 0.9011 0.9011 0.8084 0.8084
0.6359 0.5800 0.5800 0.4303 0.3959
free energy = -0.580803676950E+03 energy without entropy= -0.580881790115E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 17) ---------------------------------------
eigenvalue-minimisations : 5848
total energy-change (2. order) : 0.2346288E-03 (-0.3586207E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8514211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
6.7880 2.7066 2.7066 2.3037 1.5386 1.5386 0.8288 0.8288 0.9295 0.7085
0.6741 0.5972 0.5972 0.4661 0.4661 0.3039
free energy = -0.580803442322E+03 energy without entropy= -0.580888163363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 18) ---------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.4189265E-04 (-0.3989418E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8513447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5477
7.8418 2.9343 2.9343 2.3813 1.5665 1.5665 0.8591 0.8591 0.9774 0.7579
0.7579 0.5657 0.5657 0.5791 0.4466 0.4466 0.2707
free energy = -0.580803484214E+03 energy without entropy= -0.580886099389E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 19) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.5396448E-04 (-0.6151196E-05)
number of electron 389.9999913 magnetization
augmentation part 27.8516060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5570
8.3881 3.1957 3.1957 2.0108 1.6637 1.6637 0.9368 0.9368 1.0722 0.7842
0.7842 0.5786 0.5786 0.5808 0.4686 0.4478 0.4478 0.2916
free energy = -0.580803430250E+03 energy without entropy= -0.580887563913E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 20) ---------------------------------------
eigenvalue-minimisations : 5256
total energy-change (2. order) : 0.5791033E-04 (-0.1339443E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8515358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5115
7.4637 3.5207 3.5207 2.0594 2.0594 1.2280 1.2280 0.9686 0.9686 0.8022
0.8022 0.6012 0.6012 0.5712 0.5712 0.5841 0.4454 0.4454 0.2775
free energy = -0.580803372339E+03 energy without entropy= -0.580888969599E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 21) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.5554847E-04 (-0.1290211E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8514184 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7005
11.0129 3.2970 3.2970 2.5053 2.5053 1.0476 1.0476 1.2333 1.0222 1.0222
0.9241 0.7169 0.7169 0.6225 0.6225 0.6007 0.6007 0.4668 0.4668 0.2820
free energy = -0.580803427888E+03 energy without entropy= -0.580887408122E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 22) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.8347681E-04 ( 0.2913138E-05)
number of electron 389.9999913 magnetization
augmentation part 27.8516217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9865
17.7727 3.4180 3.4180 2.4171 2.2847 1.3215 1.3215 0.9744 0.9744 1.0791
0.9464 0.9464 0.5929 0.5929 0.5959 0.5959 0.6298 0.6298 0.4617 0.4617
0.2817
free energy = -0.580803344411E+03 energy without entropy= -0.580889712970E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 23) ---------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) : 0.1011101E-03 (-0.2109626E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8515574 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8876
16.3709 3.7171 3.7171 2.5586 1.9311 1.4515 1.4515 0.9178 0.9178 0.9941
0.9941 1.0336 0.5985 0.5985 0.6108 0.6108 0.6273 0.6273 0.5936 0.4615
0.4615 0.2816
free energy = -0.580803243301E+03 energy without entropy= -0.580893186928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 24) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.4969857E-04 (-0.2373781E-04)
number of electron 389.9999913 magnetization
augmentation part 27.8513867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9170
17.4928 3.9884 3.9884 2.6539 1.9992 1.5736 1.5736 0.8930 0.8930 0.9974
0.9974 0.9975 0.6912 0.6912 0.5119 0.5119 0.5882 0.5882 0.6359 0.6188
0.4622 0.4622 0.2816
free energy = -0.580803293000E+03 energy without entropy= -0.580891728232E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 25) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.3279082E-04 (-0.2909450E-06)
number of electron 389.9999913 magnetization
augmentation part 27.8515229 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9232
16.7314 4.3928 4.3928 2.6635 2.1187 2.1187 1.5231 0.9652 0.9652 1.1409
1.1409 1.0430 0.7357 0.7357 0.5351 0.5351 0.7024 0.7024 0.6061 0.6061
0.5979 0.4616 0.4616 0.2816
free energy = -0.580803260209E+03 energy without entropy= -0.580893232821E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 38( 26) ---------------------------------------
eigenvalue-minimisations : 4384
total energy-change (2. order) :-0.3063178E-08 (-0.9519311E-05)
number of electron 389.9999913 magnetization
augmentation part 27.8515229 magnetization
free energy = -0.580803260212E+03 energy without entropy= -0.580893797943E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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6 -88.0086 7 -87.8843 8 -87.8885 9 -87.8109 10 -88.1121
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26 -73.5249 27 -73.3539 28 -73.8371 29 -73.7025 30 -73.5192
31 -73.7509 32 -73.7632 33 -73.4736 34 -73.7733 35 -73.7221
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51 -73.6115 52 -73.6789 53 -73.9342 54 -73.8812 55 -73.7894
56 -73.6546 57 -73.6669 58 -73.3744 59 -73.6033 60 -73.7317
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71 -73.6723 72 -73.0862 73 -37.1839 74 -37.2908 75 -37.1823
76 -33.4318 77 -33.5867 78 -33.7754
E-fermi : 0.2045 XC(G=0): -8.4243 alpha+bet : -8.9420
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
18.919 26.400 0.002 0.005 0.003 0.003 0.009 0.006
26.400 36.842 0.003 0.007 0.004 0.005 0.013 0.008
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0.006 0.008 -0.001 0.001 7.906 -0.002 0.001 14.751
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 486.74247 486.74247 486.74247
Ewald -3251.79047 -3752.46805 -4938.83382 -145.77107 -675.03711 -663.16730
Hartree 4118.13318 4007.06087 3192.23629 -74.03307 -681.30667 -415.61012
E(xc) -1812.17060 -1812.70350 -1812.51291 -0.14451 -0.13148 -0.07195
Local -6545.85888 -5981.67972 -3969.76499 212.52928 1376.39460 1072.75195
n-local -415.62033 -430.83044 -446.53602 -3.28474 9.78680 -5.74145
augment 209.87187 213.67318 214.52577 0.84616 -2.31334 0.41937
Kinetic 7184.72289 7250.21508 7269.22852 14.12757 -40.40951 11.90217
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9698723 -19.9901103 -4.9146994 4.2696189 -13.0167039 0.4826721
in kB -39.0968057 -30.0944667 -7.3989215 6.4277736 -19.5962281 0.7266473
external PRESSURE = -25.5300646 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.654E+02 -.143E+02 -.530E+02 0.641E+02 0.134E+02 0.510E+02 0.139E+01 0.774E+00 0.194E+01 0.572E-03 -.263E-02 -.108E-02
-.323E+02 0.567E+02 0.557E+00 0.336E+02 -.527E+02 0.194E+00 -.129E+01 -.394E+01 -.701E+00 0.572E-05 -.382E-02 0.375E-02
0.286E+02 -.218E+00 0.384E+02 -.296E+02 -.549E+00 -.390E+02 0.933E+00 0.777E+00 0.553E+00 0.272E-02 -.355E-02 -.370E-02
0.375E+02 0.266E+02 0.368E+02 -.363E+02 -.260E+02 -.376E+02 -.130E+01 -.562E+00 0.627E+00 0.116E-02 0.259E-02 -.164E-02
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-----------------------------------------------------------------------------------------------
-.204E+02 -.394E+01 0.141E+02 0.959E-13 0.195E-12 0.306E-12 0.205E+02 0.390E+01 -.141E+02 -.280E-01 -.166E-01 0.130E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76446 4.52657 2.83883 0.057005 -0.061130 -0.099986
8.65650 3.82315 10.12259 -0.023427 0.058713 0.054258
2.95072 2.29540 2.56707 0.001408 0.007243 -0.023197
3.78841 10.10145 4.41511 -0.109323 -0.054098 -0.122476
1.81205 6.88432 1.05940 -0.078714 0.069630 -0.024094
6.02934 0.62904 8.53665 -0.011976 -0.062563 0.047690
0.26592 2.26579 3.58143 -0.027497 -0.026534 -0.024160
3.75346 5.16700 2.55562 -0.003504 -0.011420 -0.046315
9.86063 6.39233 9.23785 -0.052955 -0.141991 0.076230
1.18932 1.99321 6.61710 -0.081413 0.073581 -0.153504
6.05457 1.63511 4.20556 0.092285 0.021458 -0.025269
5.08414 7.51562 4.21242 0.127441 -0.131432 0.006327
6.51896 5.14624 1.35456 0.172480 0.014767 -0.053886
1.87983 9.29266 6.77950 -0.173521 0.034334 0.048213
8.61870 -0.07558 3.64691 0.034293 0.002530 -0.151398
2.48939 6.90873 8.38912 -0.064039 -0.032433 0.080378
7.26232 7.87875 8.12377 0.127319 -0.049893 0.008751
4.71006 0.59233 0.87331 -0.082021 -0.013376 -0.034506
8.81365 1.55040 8.13492 0.108354 0.010412 0.128124
6.35798 3.87958 6.31077 0.171499 0.034590 -0.124337
5.01399 6.39971 6.83688 0.102736 0.026592 0.098996
9.22606 9.21490 6.58710 -0.033309 0.127758 -0.026496
3.91021 2.57840 7.85362 0.186694 -0.057883 -0.037968
7.88022 7.25907 2.83039 0.027155 -0.098333 -0.086741
7.12238 4.38067 2.70154 -0.060095 -0.005010 0.065348
9.34090 4.02259 1.38800 -0.036682 0.042679 0.034315
9.42847 4.82989 9.12090 0.076321 0.106218 0.013829
8.84788 2.27543 9.60940 0.009076 0.007724 -0.070527
3.58032 3.67710 3.20714 0.042669 -0.017748 0.040989
1.35955 2.61700 2.42608 0.160676 -0.082328 -0.009973
1.53588 0.56966 7.31947 0.088015 -0.194770 0.034279
3.01326 0.91536 3.42911 0.075592 -0.008999 0.100349
0.26019 6.74041 0.51705 0.116539 0.027721 0.000314
7.20780 1.47900 7.75071 -0.021689 0.034456 -0.078179
6.45685 9.25003 8.55984 -0.019298 0.062744 -0.006880
9.48549 3.53974 3.90751 -0.102458 0.044074 0.001842
9.68037 0.97061 2.99350 -0.034754 -0.111581 0.005441
4.89883 5.10496 1.36423 -0.086793 -0.037856 0.020718
2.30245 5.60690 1.96337 -0.004928 -0.026659 0.043452
0.91668 6.49284 8.18626 0.021456 0.030524 -0.041786
2.82549 6.85094 9.97248 0.014423 0.030830 -0.044337
2.57152 2.80933 6.91997 0.070075 0.072763 -0.089769
0.99185 1.97024 5.00837 0.086791 -0.035959 0.122707
4.97912 0.77183 5.11172 0.004561 -0.020199 0.113292
6.67096 2.82724 5.11350 -0.056165 -0.061766 0.014627
4.23994 6.25496 3.64160 -0.004653 -0.028481 0.067939
4.44593 8.86906 3.57001 -0.068068 0.027013 -0.028355
7.08017 4.31506 0.05564 -0.021773 -0.007444 0.041849
7.15815 6.69035 1.43945 -0.097764 -0.067974 -0.029140
2.71710 9.43965 5.42076 0.189707 0.100575 -0.228396
0.47654 8.51217 6.47589 0.109864 0.012175 -0.043748
7.15282 0.59540 3.61894 -0.086768 0.072304 -0.067983
8.62817 8.71902 2.81003 -0.058511 0.034404 -0.026857
2.68620 8.48331 7.93432 -0.038144 0.067204 -0.019069
3.55669 6.04417 7.50064 -0.023071 0.002992 0.056151
6.10549 6.73418 8.01270 -0.000337 0.064376 0.047003
8.54174 7.35991 9.03211 -0.006309 0.027810 0.009575
5.92103 1.11755 10.09608 0.067067 0.003269 -0.065541
3.78287 1.93206 1.21190 -0.083090 0.108534 0.020746
9.22989 10.17926 7.94182 -0.019518 0.039193 -0.072492
9.91112 2.41568 7.22664 -0.044860 0.030526 -0.025405
7.77456 4.29178 6.97907 0.062764 -0.028000 0.034840
5.60679 5.25456 5.84043 0.007324 -0.045875 -0.025220
3.42147 3.28461 9.23000 0.151272 0.056217 0.402340
4.87637 7.67259 5.82718 -0.055969 0.055375 -0.042996
7.98797 8.17048 6.67686 -0.070935 -0.060943 0.034450
9.03011 10.04106 5.21011 0.038138 -0.028917 0.240121
4.50823 1.00640 7.95541 -0.019205 -0.003958 -0.057952
5.23819 3.33789 7.33866 -0.192706 -0.042514 0.182555
9.00249 6.10915 3.23567 -0.030160 -0.001041 0.033759
6.67496 7.39856 3.90907 -0.190167 0.025688 0.109234
3.81118 9.58783 0.28115 -0.043075 0.009531 -0.063396
4.02942 3.32540 10.00232 -0.296977 -0.111585 -0.310161
8.60512 3.89265 6.65589 -0.089924 0.051598 0.061580
3.44771 9.54361 9.58698 0.031251 0.012983 0.009494
1.90453 8.12628 1.84090 0.009380 -0.007504 -0.008044
5.36013 0.06837 2.06403 0.026459 -0.001359 0.047369
5.41393 2.22722 3.04238 0.038453 0.036446 -0.068936
-----------------------------------------------------------------------------------
total drift: 0.064085 -0.048350 0.017305
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8032602118 eV
energy without entropy= -580.8937979427 energy(sigma->0) = -580.83343946
d Force = 0.2260152E-02[-0.299E-02, 0.751E-02] d Energy = 0.1941102E-02 0.319E-03
d Force =-0.6831681E+00[-0.673E+00,-0.693E+00] d Ewald =-0.6831659E+00-0.221E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 1) ---------------------------------------
eigenvalue-minimisations : 3784
total energy-change (2. order) :-0.1231404E-03 (-0.2761013E-01)
number of electron 389.9999912 magnetization
augmentation part 27.8508716 magnetization
free energy = -0.580803383349E+03 energy without entropy= -0.580894865706E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5369678E-03 (-0.6157330E-03)
number of electron 389.9999912 magnetization
augmentation part 27.8505847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8458
0.8458
free energy = -0.580803920317E+03 energy without entropy= -0.580894908340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4815802E-04 (-0.1568971E-04)
number of electron 389.9999912 magnetization
augmentation part 27.8510535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9885
0.9885 0.9885
free energy = -0.580803872159E+03 energy without entropy= -0.580894774439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 4) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1960815E-04 (-0.1259960E-04)
number of electron 389.9999912 magnetization
augmentation part 27.8504944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1277
1.9793 0.9688 0.4350
free energy = -0.580803852551E+03 energy without entropy= -0.580894070708E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 5) ---------------------------------------
eigenvalue-minimisations : 4200
total energy-change (2. order) : 0.1842856E-04 (-0.6099627E-05)
number of electron 389.9999912 magnetization
augmentation part 27.8507902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0960
2.0986 0.9268 0.9268 0.4320
free energy = -0.580803834122E+03 energy without entropy= -0.580893798010E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 39( 6) ---------------------------------------
eigenvalue-minimisations : 2832
total energy-change (2. order) : 0.2758112E-05 (-0.2031663E-05)
number of electron 389.9999912 magnetization
augmentation part 27.8507902 magnetization
free energy = -0.580803831364E+03 energy without entropy= -0.580893563946E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
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16 -87.8111 17 -88.0274 18 -86.9648 19 -88.2853 20 -87.4598
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26 -73.5311 27 -73.3588 28 -73.8387 29 -73.6986 30 -73.5211
31 -73.7499 32 -73.7617 33 -73.4745 34 -73.7676 35 -73.7227
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71 -73.6745 72 -73.0869 73 -37.1909 74 -37.2919 75 -37.1825
76 -33.4288 77 -33.5849 78 -33.7710
E-fermi : 0.2073 XC(G=0): -8.4244 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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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 486.74247 486.74247 486.74247
Ewald -3252.36892 -3751.69920 -4939.21659 -145.60630 -675.32129 -663.00923
Hartree 4117.77575 4007.40897 3192.08409 -74.07139 -681.76996 -415.85109
E(xc) -1812.15977 -1812.69477 -1812.50270 -0.14447 -0.13278 -0.07327
Local -6544.93843 -5982.74955 -3969.27971 212.41336 1377.19884 1072.91160
n-local -415.65218 -430.80230 -446.54365 -3.26691 9.82062 -5.70718
augment 209.86736 213.66554 214.51995 0.84631 -2.31673 0.41551
Kinetic 7184.68560 7250.14857 7269.19644 14.12816 -40.44260 11.86668
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0481252 -19.9802788 -4.9997153 4.2987678 -12.9638923 0.5530149
in kB -39.2146128 -30.0796657 -7.5269103 6.4716564 -19.5167221 0.8325461
external PRESSURE = -25.6070629 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.404E+02 -.588E+02 -.498E+02 -.360E+02 0.634E+02 0.610E+02 -.453E+01 -.469E+01 -.110E+02 0.106E-02 0.234E-02 0.178E-02
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0.102E+03 0.107E+03 -.805E+02 -.106E+03 -.132E+03 0.105E+03 0.405E+01 0.247E+02 -.244E+02 -.287E-02 -.903E-02 0.842E-03
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0.422E+02 0.492E+01 0.462E+02 -.453E+02 -.549E+01 -.538E+02 0.314E+01 0.591E+00 0.755E+01 -.128E-02 -.144E-02 -.483E-03
0.109E+02 -.324E+02 -.198E+02 -.107E+02 0.353E+02 0.216E+02 -.233E+00 -.288E+01 -.177E+01 -.188E-02 -.905E-03 -.402E-03
-.189E+02 0.171E+02 0.911E+00 0.205E+02 -.185E+02 0.189E+01 -.161E+01 0.137E+01 -.276E+01 0.136E-02 -.120E-02 0.321E-03
-.313E+01 -.791E+01 0.253E+02 0.181E+01 0.947E+01 -.281E+02 0.136E+01 -.152E+01 0.273E+01 0.104E-02 0.969E-03 -.389E-03
-----------------------------------------------------------------------------------------------
-.205E+02 -.402E+01 0.141E+02 0.173E-12 -.352E-12 0.256E-12 0.205E+02 0.397E+01 -.141E+02 0.402E-01 0.391E-02 0.716E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76501 4.52664 2.83821 0.045460 -0.053553 -0.088917
8.65643 3.82325 10.12252 -0.028135 0.050834 0.048186
2.95101 2.29547 2.56750 0.015074 0.008574 -0.029744
3.78858 10.10202 4.41573 -0.095369 -0.044084 -0.120768
1.81166 6.88411 1.05867 -0.068310 0.063347 -0.007748
6.02897 0.62866 8.53699 -0.019224 -0.038727 0.043235
0.26560 2.26632 3.58162 -0.020577 -0.021154 -0.022502
3.75370 5.16735 2.55532 -0.008930 -0.017330 -0.042210
9.86004 6.39216 9.23745 -0.038352 -0.136267 0.083247
1.18876 1.99344 6.61748 -0.058497 0.061114 -0.143349
6.05499 1.63480 4.20549 0.069231 0.014504 -0.032156
5.08437 7.51602 4.21219 0.105910 -0.123156 0.005716
6.51952 5.14694 1.35450 0.145784 0.004321 -0.049896
1.87968 9.29239 6.77990 -0.147224 0.037661 0.023399
8.61902 -0.07579 3.64731 0.010821 0.009600 -0.143988
2.48868 6.90864 8.38882 -0.045771 -0.028441 0.073317
7.26219 7.87855 8.12369 0.104878 -0.041351 0.009956
4.70996 0.59202 0.87380 -0.067142 0.002350 -0.020764
8.81393 1.54969 8.13551 0.081591 0.019216 0.118411
6.35875 3.87941 6.30958 0.131414 0.019685 -0.102873
5.01390 6.39938 6.83667 0.091541 0.023352 0.087398
9.22630 9.21482 6.58727 -0.021922 0.113167 -0.019581
3.91066 2.57853 7.85379 0.162186 -0.051032 -0.024352
7.88057 7.25904 2.83040 0.020583 -0.092401 -0.082534
7.12269 4.38149 2.70183 -0.057534 -0.005208 0.056884
9.34134 4.02267 1.38781 -0.035335 0.038280 0.022023
9.42805 4.82987 9.12027 0.074282 0.099020 0.017405
8.84725 2.27499 9.60966 0.013394 0.018982 -0.062235
3.58070 3.67721 3.20721 0.042949 -0.008564 0.038314
1.36022 2.61648 2.42619 0.129034 -0.080937 0.001924
1.53524 0.56905 7.31961 0.082547 -0.171226 0.029646
3.01356 0.91575 3.42975 0.072924 -0.005363 0.097394
0.25988 6.74017 0.51695 0.104483 0.025253 -0.011389
7.20728 1.47933 7.75068 -0.004434 0.024857 -0.068986
6.45626 9.25031 8.55967 -0.008304 0.035139 -0.009829
9.48554 3.54086 3.90799 -0.090345 0.032281 -0.001222
9.67832 0.97210 2.99359 -0.020696 -0.104602 0.004567
4.89887 5.10548 1.36393 -0.070437 -0.036731 0.019885
2.30242 5.60659 1.96300 -0.006759 -0.019275 0.038532
0.91653 6.49270 8.18607 0.000975 0.027374 -0.041742
2.82492 6.85080 9.97181 0.016881 0.029756 -0.033459
2.57126 2.80950 6.92127 0.050635 0.064365 -0.096120
0.99137 1.97012 5.00892 0.081143 -0.032325 0.106114
4.97927 0.77255 5.11291 0.002384 -0.020488 0.102038
6.67140 2.82693 5.11247 -0.045733 -0.049248 0.025590
4.23987 6.25543 3.64141 -0.004070 -0.024986 0.065339
4.44599 8.87018 3.57046 -0.056882 0.003237 -0.030776
7.07990 4.31548 0.05549 -0.008763 -0.009725 0.041311
7.15805 6.69081 1.43929 -0.090422 -0.056806 -0.027949
2.71744 9.44001 5.42039 0.158000 0.088958 -0.186986
0.47703 8.51136 6.47653 0.086714 0.013275 -0.046258
7.15188 0.59378 3.61949 -0.059094 0.056699 -0.065470
8.62924 8.71888 2.81091 -0.061507 0.024718 -0.031638
2.68650 8.48336 7.93458 -0.041590 0.066222 -0.020531
3.55611 6.04436 7.50037 -0.014700 0.002628 0.049923
6.10495 6.73399 8.01267 0.010438 0.069099 0.048396
8.54118 7.35974 9.03197 -0.000717 0.025352 0.014306
5.92123 1.11730 10.09657 0.062617 0.000647 -0.069260
3.78265 1.93223 1.21189 -0.079093 0.095912 0.023835
9.22972 10.17856 7.94239 -0.018203 0.041664 -0.070649
9.91077 2.41569 7.22698 -0.048690 0.026289 -0.020435
7.77469 4.29168 6.97804 0.069588 -0.023965 0.036995
5.60577 5.25341 5.83983 0.006749 -0.025079 -0.019269
3.42227 3.28491 9.23079 0.140487 0.051834 0.366760
4.87683 7.67265 5.82695 -0.055371 0.046837 -0.035232
7.98777 8.17088 6.67714 -0.066566 -0.062060 0.026628
9.03154 10.04076 5.21041 0.035075 -0.022144 0.226383
4.50751 1.00682 7.95567 -0.003160 -0.020545 -0.048628
5.23751 3.33749 7.33759 -0.153019 -0.025407 0.160890
9.00303 6.10912 3.23448 -0.028698 0.008351 0.038091
6.67470 7.39882 3.90906 -0.161432 0.022890 0.095014
3.81205 9.58732 0.28182 -0.054791 -0.000325 -0.078734
4.03079 3.32678 10.00168 -0.279869 -0.109325 -0.287065
8.60419 3.89125 6.65396 -0.081309 0.051841 0.063474
3.44787 9.54368 9.58771 0.033257 0.012117 0.018642
1.90465 8.12583 1.84056 0.008566 -0.007192 -0.009130
5.36090 0.06839 2.06484 0.019263 0.003156 0.036633
5.41494 2.22646 3.04135 0.040118 0.034266 -0.061429
-----------------------------------------------------------------------------------
total drift: 0.066559 -0.051435 0.024588
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8038313640 eV
energy without entropy= -580.8935639455 energy(sigma->0) = -580.83374222
d Force = 0.5689517E-03[ 0.288E-03, 0.850E-03] d Energy = 0.5711522E-03-0.220E-05
d Force = 0.1924011E+00[ 0.193E+00, 0.192E+00] d Ewald = 0.1924007E+00 0.309E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.5307450E-02 (-0.6490778E-01)
number of electron 389.9999912 magnetization
augmentation part 27.8526015 magnetization
free energy = -0.580809141572E+03 energy without entropy= -0.580899021234E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.1269817E-02 (-0.1455622E-02)
number of electron 389.9999912 magnetization
augmentation part 27.8521364 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8635
0.8635
free energy = -0.580810411388E+03 energy without entropy= -0.580899817555E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.1052056E-03 (-0.3237860E-04)
number of electron 389.9999912 magnetization
augmentation part 27.8524269 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1394
1.1394 1.1394
free energy = -0.580810306183E+03 energy without entropy= -0.580899953428E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 4) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.3844543E-04 (-0.2737884E-04)
number of electron 389.9999912 magnetization
augmentation part 27.8516397 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1443
1.9952 0.9932 0.4445
free energy = -0.580810267737E+03 energy without entropy= -0.580899300964E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 5) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.2582330E-04 (-0.1504462E-04)
number of electron 389.9999912 magnetization
augmentation part 27.8521634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0661
2.1029 0.8636 0.8636 0.4344
free energy = -0.580810241914E+03 energy without entropy= -0.580899555632E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 40( 6) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.1165281E-05 (-0.2874868E-05)
number of electron 389.9999912 magnetization
augmentation part 27.8521634 magnetization
free energy = -0.580810240749E+03 energy without entropy= -0.580899436148E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8420 2 -87.7810 3 -87.8603 4 -87.8158 5 -87.2078
6 -88.0028 7 -87.8989 8 -87.8826 9 -87.8154 10 -88.1132
11 -87.3083 12 -87.7622 13 -87.9252 14 -87.7831 15 -87.9107
16 -87.8092 17 -88.0207 18 -86.9688 19 -88.2824 20 -87.4612
21 -87.7383 22 -87.8212 23 -87.7296 24 -88.0622 25 -73.5474
26 -73.5428 27 -73.3733 28 -73.8468 29 -73.6972 30 -73.5275
31 -73.7467 32 -73.7597 33 -73.4831 34 -73.7638 35 -73.7152
36 -73.8763 37 -73.6679 38 -73.8734 39 -73.5529 40 -73.5312
41 -73.4235 42 -73.7426 43 -73.8290 44 -73.6468 45 -73.6963
46 -73.7383 47 -73.5985 48 -73.5668 49 -73.6406 50 -73.8661
51 -73.6084 52 -73.6816 53 -73.9428 54 -73.8703 55 -73.7817
56 -73.6536 57 -73.6714 58 -73.3732 59 -73.6038 60 -73.7318
61 -74.0017 62 -73.1502 63 -73.3891 64 -73.3214 65 -73.5218
66 -73.5594 67 -73.7738 68 -73.6018 69 -73.5303 70 -73.6569
71 -73.6739 72 -73.0854 73 -37.2314 74 -37.3012 75 -37.1899
76 -33.4353 77 -33.5850 78 -33.7688
E-fermi : 0.2087 XC(G=0): -8.4243 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5222 2.00000
2 -19.2808 2.00000
3 -19.1320 2.00000
4 -19.0735 2.00000
5 -18.9682 2.00000
6 -18.9376 2.00000
7 -18.8304 2.00000
8 -18.8001 2.00000
9 -18.7004 2.00000
10 -18.6355 2.00000
11 -18.5929 2.00000
12 -18.5044 2.00000
13 -18.4144 2.00000
14 -18.2922 2.00000
15 -18.2473 2.00000
16 -18.1982 2.00000
17 -18.0593 2.00000
18 -17.9787 2.00000
19 -17.9443 2.00000
20 -17.8695 2.00000
21 -17.7623 2.00000
22 -17.7275 2.00000
23 -17.6450 2.00000
24 -17.6305 2.00000
25 -17.5956 2.00000
26 -17.5533 2.00000
27 -17.5325 2.00000
28 -17.5052 2.00000
29 -17.4851 2.00000
30 -17.4633 2.00000
31 -17.4471 2.00000
32 -17.4231 2.00000
33 -17.3841 2.00000
34 -17.3680 2.00000
35 -17.3629 2.00000
36 -17.3437 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
18.921 26.401 0.002 0.005 0.003 0.003 0.009 0.006
26.401 36.844 0.003 0.007 0.005 0.005 0.013 0.009
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0.006 0.009 -0.001 0.001 7.906 -0.002 0.001 14.752
total augmentation occupancy for first ion, spin component: 1
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0.002 0.002 0.213 -0.135 -1.879 -0.081 0.051 0.637
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3253.11348 -3752.93949 -4936.98016 -145.73975 -674.24612 -662.43569
Hartree 4117.59721 4007.00674 3192.84257 -74.01178 -681.37327 -415.58544
E(xc) -1812.17748 -1812.71235 -1812.52041 -0.14541 -0.13438 -0.07396
Local -6544.00962 -5981.23154 -3972.00297 212.47822 1375.81275 1072.18296
n-local -415.74966 -430.86771 -446.57702 -3.27399 9.86494 -5.71864
augment 209.87845 213.68029 214.51662 0.84576 -2.32270 0.41366
Kinetic 7184.86125 7250.29141 7269.13228 14.12816 -40.51335 11.87554
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9708595 -20.0301795 -4.8466220 4.2812035 -12.9121345 0.6584325
in kB -39.0982919 -30.1547897 -7.2964332 6.4452139 -19.4388023 0.9912489
external PRESSURE = -25.5165049 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.618E+02 -.183E+02 0.739E+02 0.808E+02 0.217E+02 -.799E+02 -.191E+02 -.340E+01 0.599E+01 0.717E-02 0.491E-02 -.332E-02
0.153E+03 -.703E+01 -.166E+02 -.160E+03 0.419E+01 0.281E+02 0.767E+01 0.279E+01 -.114E+02 0.284E-02 -.406E-02 -.656E-02
0.642E+02 0.252E+02 0.197E+03 -.644E+02 -.230E+02 -.226E+03 0.148E+00 -.220E+01 0.291E+02 0.652E-03 -.653E-02 -.631E-02
0.100E+03 0.369E+02 0.854E+02 -.119E+03 -.439E+02 -.108E+03 0.183E+02 0.699E+01 0.229E+02 0.107E-01 0.155E-02 0.754E-02
0.264E+02 -.181E+03 0.127E+03 -.283E+02 0.198E+03 -.151E+03 0.188E+01 -.171E+02 0.236E+02 0.786E-02 -.841E-02 -.159E-02
0.810E+02 0.109E+03 0.949E+02 -.859E+02 -.121E+03 -.103E+03 0.506E+01 0.114E+02 0.820E+01 -.324E-02 0.199E-02 -.687E-02
-.164E+02 0.206E+03 0.114E+03 0.180E+02 -.235E+03 -.122E+03 -.151E+01 0.293E+02 0.838E+01 -.458E-02 0.638E-03 -.243E-02
0.126E+02 0.234E+02 0.144E+03 -.216E+02 -.302E+02 -.157E+03 0.893E+01 0.675E+01 0.128E+02 0.108E-01 0.655E-02 -.967E-02
-.145E+03 -.193E+02 0.150E+03 0.161E+03 0.206E+02 -.167E+03 -.158E+02 -.123E+01 0.168E+02 0.112E-02 -.342E-02 -.999E-02
-.304E+02 -.385E+02 -.990E+02 0.498E+02 0.507E+02 0.113E+03 -.194E+02 -.121E+02 -.140E+02 -.663E-02 -.120E-02 0.439E-02
0.113E+03 0.111E+03 0.230E+02 -.120E+03 -.135E+03 -.276E+02 0.724E+01 0.244E+02 0.471E+01 -.875E-03 -.342E-02 0.554E-02
0.150E+02 0.443E+02 -.142E+03 -.167E+02 -.608E+02 0.162E+03 0.170E+01 0.166E+02 -.205E+02 0.100E-01 -.337E-02 0.801E-02
-.258E+02 -.730E+02 -.106E+03 0.250E+02 0.812E+02 0.121E+03 0.841E+00 -.816E+01 -.143E+02 0.258E-02 -.781E-02 0.980E-02
-.108E+03 -.755E+01 -.155E+03 0.129E+03 0.261E+02 0.168E+03 -.203E+02 -.186E+02 -.124E+02 0.101E-01 0.705E-02 0.176E-03
0.611E+02 -.135E+01 0.783E+02 -.609E+02 0.160E+02 -.981E+02 -.244E+00 -.146E+02 0.197E+02 -.420E-02 0.796E-02 0.168E-02
-.751E+02 0.543E+02 -.213E+03 0.834E+02 -.672E+02 0.234E+03 -.833E+01 0.129E+02 -.205E+02 -.220E-03 0.534E-02 0.215E-02
-.499E+02 -.152E+03 -.130E+02 0.436E+02 0.174E+03 0.856E+01 0.629E+01 -.222E+02 0.440E+01 -.427E-02 0.666E-02 0.333E-02
-.131E+03 -.115E+03 -.690E+01 0.129E+03 0.141E+03 0.336E+02 0.207E+01 -.257E+02 -.267E+02 0.985E-02 0.178E-02 0.856E-02
0.258E+02 0.692E+01 0.102E+03 -.284E+02 -.298E+01 -.130E+03 0.266E+01 -.399E+01 0.279E+02 0.834E-02 0.350E-02 -.193E-02
0.158E+03 -.783E+02 -.878E+02 -.192E+03 0.923E+02 0.869E+02 0.346E+02 -.139E+02 0.102E+01 -.942E-03 0.619E-02 0.164E-01
0.581E+02 -.751E+02 -.336E+02 -.646E+02 0.102E+03 0.447E+02 0.652E+01 -.273E+02 -.111E+02 0.256E-02 -.392E-02 -.399E-02
-.163E+02 0.110E+03 0.117E+03 0.500E+01 -.125E+03 -.143E+03 0.112E+02 0.151E+02 0.257E+02 0.260E-02 -.597E-02 0.877E-03
-.359E+02 0.179E+02 0.578E+02 0.401E+02 -.299E+01 -.549E+02 -.414E+01 -.149E+02 -.277E+01 -.167E-03 0.124E-02 0.897E-04
0.999E+02 0.973E+02 -.100E+02 -.116E+03 -.117E+03 0.111E+01 0.163E+02 0.194E+02 0.884E+01 0.587E-02 -.483E-03 0.359E-02
0.402E+02 -.591E+02 -.499E+02 -.357E+02 0.638E+02 0.610E+02 -.459E+01 -.473E+01 -.110E+02 0.438E-02 0.309E-02 0.107E-01
-.229E+03 -.854E+02 -.135E+03 0.255E+03 0.942E+02 0.150E+03 -.256E+02 -.885E+01 -.153E+02 -.299E-03 -.280E-02 -.537E-02
-.658E+02 -.259E+02 -.219E+02 0.740E+02 0.265E+02 0.385E+02 -.829E+01 -.606E+00 -.166E+02 0.424E-02 -.577E-02 -.694E-02
0.102E+03 0.107E+03 -.808E+02 -.106E+03 -.132E+03 0.105E+03 0.410E+01 0.247E+02 -.244E+02 -.743E-02 -.251E-02 -.192E-02
-.330E+02 -.165E+02 -.557E+02 0.377E+02 0.169E+02 0.620E+02 -.483E+01 -.431E+00 -.654E+01 0.579E-03 0.905E-03 0.180E-02
-.809E+02 0.505E+01 0.350E+02 0.880E+02 -.819E+01 -.375E+02 -.713E+01 0.317E+01 0.256E+01 0.376E-03 0.703E-03 0.673E-03
0.421E+02 0.498E+01 0.464E+02 -.453E+02 -.557E+01 -.540E+02 0.315E+01 0.599E+00 0.758E+01 -.529E-03 -.259E-03 0.119E-02
0.109E+02 -.324E+02 -.198E+02 -.107E+02 0.353E+02 0.215E+02 -.233E+00 -.289E+01 -.177E+01 -.150E-02 -.769E-03 -.370E-03
-.189E+02 0.171E+02 0.879E+00 0.205E+02 -.185E+02 0.192E+01 -.161E+01 0.137E+01 -.276E+01 0.121E-02 -.156E-04 0.241E-04
-.312E+01 -.790E+01 0.253E+02 0.180E+01 0.945E+01 -.281E+02 0.136E+01 -.152E+01 0.273E+01 0.962E-03 0.112E-02 -.116E-02
-----------------------------------------------------------------------------------------------
-.203E+02 -.390E+01 0.135E+02 -.117E-12 -.657E-13 -.362E-12 0.203E+02 0.384E+01 -.134E+02 0.511E-01 0.174E-01 -.440E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76455 4.52622 2.83850 0.033243 -0.038934 -0.074106
8.65635 3.82343 10.12291 -0.012666 0.043471 0.031537
2.95071 2.29543 2.56674 0.022577 -0.000925 0.006194
3.78777 10.10098 4.41415 -0.050226 -0.044913 -0.100263
1.81176 6.88479 1.05961 -0.039545 0.054209 -0.021626
6.02935 0.62893 8.53680 -0.001327 -0.061412 0.019962
0.26591 2.26548 3.58123 -0.016620 -0.026126 -0.009463
3.75333 5.16676 2.55547 0.004461 -0.003134 -0.027176
9.86060 6.39155 9.23850 -0.027803 -0.080773 0.052878
1.18916 1.99351 6.61608 -0.054750 0.043130 -0.083078
6.05485 1.63531 4.20538 0.049489 0.014128 -0.010710
5.08472 7.51472 4.21254 0.066762 -0.094279 0.011963
6.51966 5.14602 1.35427 0.101564 0.008282 -0.029123
1.87897 9.29298 6.77950 -0.107191 0.012700 -0.000028
8.61866 -0.07545 3.64588 0.018788 -0.010366 -0.077653
2.48936 6.90858 8.38967 -0.055403 -0.012365 0.051928
7.26302 7.87856 8.12386 0.106960 -0.027652 0.012060
4.70968 0.59245 0.87301 -0.075503 -0.012699 -0.035994
8.81405 1.55076 8.13544 0.084395 0.008176 0.093162
6.35852 3.87976 6.31054 0.136940 0.026444 -0.080931
5.01459 6.39997 6.83749 0.078375 0.032408 0.077338
9.22584 9.21563 6.58692 -0.030946 0.077080 -0.000209
3.91106 2.57804 7.85341 0.118175 -0.047499 0.010933
7.88022 7.25850 2.82988 -0.003282 -0.075628 -0.049401
7.12192 4.38035 2.70180 -0.041308 -0.000275 0.059124
9.34054 4.02280 1.38820 -0.024725 0.038857 0.017055
9.42908 4.83051 9.12122 0.053146 0.056451 0.024530
8.84819 2.27570 9.60893 0.010032 0.030690 -0.039870
3.58046 3.67701 3.20735 0.034996 -0.022919 0.038513
1.36012 2.61669 2.42606 0.124139 -0.080062 -0.004147
1.53661 0.56881 7.31961 0.063901 -0.112576 0.026403
3.01360 0.91519 3.42948 0.054485 0.028136 0.063616
0.26095 6.74066 0.51702 0.088943 0.022751 -0.001099
7.20795 1.47904 7.75030 -0.015629 0.032074 -0.066390
6.45701 9.25015 8.55984 -0.010676 0.050016 -0.007475
9.48491 3.53954 3.90733 -0.085771 0.023829 0.002011
9.68096 0.96944 2.99349 -0.015886 -0.087156 0.000672
4.89838 5.10456 1.36445 -0.041501 -0.033859 0.008727
2.30241 5.60689 1.96374 -0.019319 -0.013062 0.031267
0.91674 6.49306 8.18606 0.003071 0.024590 -0.027258
2.82579 6.85118 9.97251 0.006056 0.030122 -0.020008
2.57192 2.80967 6.91892 0.073311 0.061928 -0.067838
0.99252 1.97009 5.00883 0.061869 -0.031392 0.054113
4.97909 0.77145 5.11194 0.009015 -0.017836 0.086749
6.67052 2.82705 5.11402 -0.048073 -0.060109 0.011101
4.23993 6.25465 3.64207 -0.011539 -0.043532 0.054226
4.44556 8.86869 3.56966 -0.053646 0.002529 -0.029334
7.08021 4.31485 0.05594 -0.012774 -0.011726 0.023164
7.15763 6.68985 1.43933 -0.085462 -0.054621 -0.030904
2.71796 9.44008 5.41974 0.125347 0.077072 -0.155925
0.47690 8.51254 6.47539 0.070067 0.005390 -0.045948
7.15278 0.59631 3.61834 -0.053456 0.054549 -0.072191
8.62742 8.71922 2.80953 -0.060243 0.019258 -0.029584
2.68584 8.48369 7.93410 -0.040105 0.046807 -0.013215
3.55680 6.04412 7.50105 -0.015185 0.007629 0.056003
6.10574 6.73467 8.01301 0.001876 0.057751 0.054713
8.54194 7.36012 9.03224 0.011148 0.013277 0.023038
5.92135 1.11764 10.09548 0.050952 0.004079 -0.034619
3.78246 1.93259 1.21205 -0.068636 0.088979 0.004819
9.22984 10.17976 7.94119 -0.014444 0.036340 -0.057911
9.91094 2.41585 7.22640 -0.031796 0.028473 -0.027042
7.77494 4.29166 6.97965 0.017464 -0.007825 0.049909
5.60719 5.25480 5.84053 0.009044 -0.049073 -0.016556
3.42206 3.28483 9.23199 0.040468 0.016594 0.180181
4.87587 7.67286 5.82705 -0.049575 0.038846 -0.026973
7.98764 8.16995 6.67693 -0.042979 -0.044342 0.025679
9.02983 10.04103 5.21140 0.015774 0.000371 0.133557
4.50846 1.00612 7.95501 -0.022116 -0.006192 -0.053877
5.23748 3.33787 7.34003 -0.117793 -0.000056 0.130392
9.00212 6.10921 3.23632 -0.026872 -0.016321 0.023886
6.67405 7.39862 3.90966 -0.107579 0.015552 0.065781
3.81054 9.58801 0.28043 -0.021152 0.020753 -0.022778
4.02721 3.32424 10.00077 -0.172370 -0.100018 -0.152800
8.60494 3.89345 6.65695 -0.048944 0.030688 0.044943
3.44786 9.54366 9.58685 0.015408 0.011133 -0.027676
1.90455 8.12640 1.84097 0.008934 -0.002236 -0.004788
5.35999 0.06838 2.06397 0.021291 0.001606 0.038768
5.41382 2.22770 3.04236 0.042353 0.034749 -0.064930
-----------------------------------------------------------------------------------
total drift: 0.063384 -0.043658 0.029466
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8102407488 eV
energy without entropy= -580.8994361480 energy(sigma->0) = -580.83997255
d Force = 0.6431347E-02[ 0.536E-02, 0.750E-02] d Energy = 0.6409385E-02 0.220E-04
d Force =-0.2516235E+00[-0.252E+00,-0.252E+00] d Ewald =-0.2516222E+00-0.130E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.006409 1 .order -0.006431 -0.007503 -0.005359
(g-gl).g = 0.426E-01 g.g = 0.617E-01 gl.gl = 0.829E-01
g(Force) = 0.617E-01 g(Stress)= 0.000E+00 ortho =-0.590E-02
gamma = 0.51466
trial = 0.12797
opt step = 0.44785 (harmonic = 0.44785) maximal distance =0.01047432
next E = -580.816961 (d E = -0.01313)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.3849841E-03 (-0.4055816E+00)
number of electron 389.9999914 magnetization
augmentation part 27.8566553 magnetization
free energy = -0.580809856930E+03 energy without entropy= -0.580899985201E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 2) ---------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.8036937E-02 (-0.9172712E-02)
number of electron 389.9999915 magnetization
augmentation part 27.8558714 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8668
0.8668
free energy = -0.580817893867E+03 energy without entropy= -0.580906978409E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.6408576E-03 (-0.2139027E-03)
number of electron 389.9999914 magnetization
augmentation part 27.8564329 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0897
1.0897 1.0897
free energy = -0.580817253010E+03 energy without entropy= -0.580907376949E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 4) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.2125918E-03 (-0.1745325E-03)
number of electron 389.9999915 magnetization
augmentation part 27.8542921 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.0097 0.9842 0.4352
free energy = -0.580817040418E+03 energy without entropy= -0.580905791810E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 5) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1692827E-03 (-0.9582143E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8554733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0779
2.1084 0.8862 0.8862 0.4307
free energy = -0.580816871135E+03 energy without entropy= -0.580906722965E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 6) ---------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2724628E-06 (-0.2022895E-04)
number of electron 389.9999914 magnetization
augmentation part 27.8554333 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0408
2.2257 0.9610 0.9610 0.4302 0.6260
free energy = -0.580816870863E+03 energy without entropy= -0.580906642835E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 41( 7) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.9696705E-05 (-0.5342009E-05)
number of electron 389.9999914 magnetization
augmentation part 27.8554333 magnetization
free energy = -0.580816861166E+03 energy without entropy= -0.580906522420E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8641 2 -87.8046 3 -87.8699 4 -87.7907 5 -87.2151
6 -87.9941 7 -87.9218 8 -87.8750 9 -87.8123 10 -88.1121
11 -87.3100 12 -87.7410 13 -87.9385 14 -87.7586 15 -87.9276
16 -87.8004 17 -87.9987 18 -86.9869 19 -88.2738 20 -87.4712
21 -87.7280 22 -87.7989 23 -87.7432 24 -88.0780 25 -73.5590
26 -73.5685 27 -73.4006 28 -73.8651 29 -73.6987 30 -73.5470
31 -73.7371 32 -73.7586 33 -73.4992 34 -73.7579 35 -73.6964
36 -73.8931 37 -73.6915 38 -73.8672 39 -73.5579 40 -73.5118
41 -73.4201 42 -73.7379 43 -73.8466 44 -73.6202 45 -73.6989
46 -73.7250 47 -73.5758 48 -73.5979 49 -73.6638 50 -73.8414
51 -73.5898 52 -73.6954 53 -73.9552 54 -73.8426 55 -73.7700
56 -73.6478 57 -73.6581 58 -73.3852 59 -73.6234 60 -73.7144
61 -73.9940 62 -73.1516 63 -73.3869 64 -73.3224 65 -73.5012
66 -73.5338 67 -73.7562 68 -73.6005 69 -73.5354 70 -73.6740
71 -73.6710 72 -73.0881 73 -37.3443 74 -37.3281 75 -37.2159
76 -33.4501 77 -33.5963 78 -33.7731
E-fermi : 0.2065 XC(G=0): -8.4240 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5203 2.00000
2 -19.2858 2.00000
3 -19.1264 2.00000
4 -19.0764 2.00000
5 -18.9618 2.00000
6 -18.9372 2.00000
7 -18.8291 2.00000
8 -18.7988 2.00000
9 -18.6970 2.00000
10 -18.6368 2.00000
11 -18.5952 2.00000
12 -18.5036 2.00000
13 -18.4097 2.00000
14 -18.2961 2.00000
15 -18.2552 2.00000
16 -18.1980 2.00000
17 -18.0561 2.00000
18 -17.9854 2.00000
19 -17.9509 2.00000
20 -17.8625 2.00000
21 -17.7622 2.00000
22 -17.7305 2.00000
23 -17.6543 2.00000
24 -17.6286 2.00000
25 -17.6030 2.00000
26 -17.5512 2.00000
27 -17.5300 2.00000
28 -17.5000 2.00000
29 -17.4873 2.00000
30 -17.4634 2.00000
31 -17.4444 2.00000
32 -17.4235 2.00000
33 -17.3794 2.00000
34 -17.3682 2.00000
35 -17.3599 2.00000
36 -17.3420 2.00000
37 -17.3339 2.00000
38 -17.3150 2.00000
39 -17.2852 2.00000
40 -17.2687 2.00000
41 -17.2402 2.00000
42 -17.2159 2.00000
43 -17.2128 2.00000
44 -17.1955 2.00000
45 -17.1595 2.00000
46 -17.1402 2.00000
47 -17.0994 2.00000
48 -17.0064 2.00000
49 -8.7688 2.00000
50 -8.7207 2.00000
51 -8.4830 2.00000
52 -8.3569 2.00000
53 -8.0997 2.00000
54 -8.0018 2.00000
55 -7.9046 2.00000
56 -7.7863 2.00000
57 -7.6296 2.00000
58 -7.4682 2.00000
59 -7.3522 2.00000
60 -7.1736 2.00000
61 -7.1221 2.00000
62 -7.0108 2.00000
63 -6.8228 2.00000
64 -6.7347 2.00000
65 -6.6655 2.00000
66 -6.5420 2.00000
67 -6.2937 2.00000
68 -6.2518 2.00000
69 -6.0513 2.00000
70 -5.9621 2.00000
71 -5.8269 2.00000
72 -5.6242 2.00000
73 -5.5693 2.00000
74 -5.5261 2.00000
75 -5.4822 2.00000
76 -5.4462 2.00000
77 -5.3881 2.00000
78 -5.3024 2.00000
79 -5.2565 2.00000
80 -5.2438 2.00000
81 -5.1766 2.00000
82 -5.1121 2.00000
83 -5.0870 2.00000
84 -5.0456 2.00000
85 -5.0168 2.00000
86 -4.9802 2.00000
87 -4.9323 2.00000
88 -4.8847 2.00000
89 -4.8560 2.00000
90 -4.8182 2.00000
91 -4.7739 2.00000
92 -4.7192 2.00000
93 -4.6626 2.00000
94 -4.6284 2.00000
95 -4.5336 2.00000
96 -4.5006 2.00000
97 -4.2414 2.00000
98 -4.0993 2.00000
99 -3.8794 2.00000
100 -3.7387 2.00000
101 -3.6470 2.00000
102 -3.5436 2.00000
103 -3.4440 2.00000
104 -3.3696 2.00000
105 -3.2785 2.00000
106 -3.2228 2.00000
107 -3.1562 2.00000
108 -3.0971 2.00000
109 -3.0667 2.00000
110 -3.0107 2.00000
111 -2.9734 2.00000
112 -2.8988 2.00000
113 -2.8403 2.00000
114 -2.7834 2.00000
115 -2.7330 2.00000
116 -2.7075 2.00000
117 -2.6821 2.00000
118 -2.6048 2.00000
119 -2.5558 2.00000
120 -2.5103 2.00000
121 -2.4832 2.00000
122 -2.4522 2.00000
123 -2.4175 2.00000
124 -2.3881 2.00000
125 -2.3659 2.00000
126 -2.2854 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
18.923 26.404 0.002 0.005 0.003 0.004 0.009 0.006
26.404 36.848 0.003 0.007 0.005 0.005 0.013 0.009
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0.004 0.005 7.906 -0.002 -0.001 14.751 -0.003 -0.002
0.009 0.013 -0.002 7.908 0.001 -0.003 14.755 0.001
0.006 0.009 -0.001 0.001 7.907 -0.002 0.001 14.753
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 486.74247 486.74247 486.74247
Ewald -3254.98343 -3756.04834 -4931.37199 -146.07830 -671.55291 -660.97307
Hartree 4117.16033 4005.92156 3194.79304 -73.83400 -680.38484 -414.89928
E(xc) -1812.22058 -1812.75530 -1812.56376 -0.14799 -0.13823 -0.07587
Local -6541.71539 -5977.31276 -3978.87240 212.59773 1372.34302 1070.30788
n-local -416.01390 -431.05807 -446.66079 -3.28291 9.96525 -5.74569
augment 209.90863 213.71673 214.50974 0.84410 -2.33599 0.40913
Kinetic 7185.32462 7250.63108 7268.97430 14.12876 -40.67315 11.90232
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.7972512 -20.1626249 -4.4494136 4.2273902 -12.7768537 0.9254199
in kB -38.8369302 -30.3541820 -6.6984488 6.3641997 -19.2351414 1.3931898
external PRESSURE = -25.2965203 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.606E+02 -.977E+00 0.784E+02 -.603E+02 0.156E+02 -.981E+02 -.321E+00 -.146E+02 0.197E+02 -.776E-02 0.159E-01 -.767E-03
-.753E+02 0.546E+02 -.213E+03 0.836E+02 -.674E+02 0.234E+03 -.834E+01 0.128E+02 -.204E+02 -.217E-02 0.172E-01 0.334E-02
-.504E+02 -.152E+03 -.127E+02 0.441E+02 0.174E+03 0.820E+01 0.625E+01 -.221E+02 0.443E+01 -.675E-02 0.125E-01 0.337E-02
-.130E+03 -.115E+03 -.652E+01 0.128E+03 0.141E+03 0.332E+02 0.234E+01 -.255E+02 -.266E+02 0.830E-02 -.539E-02 0.105E-01
0.250E+02 0.748E+01 0.102E+03 -.275E+02 -.347E+01 -.130E+03 0.250E+01 -.413E+01 0.279E+02 0.137E-01 -.114E-02 -.293E-02
0.159E+03 -.782E+02 -.855E+02 -.193E+03 0.922E+02 0.838E+02 0.346E+02 -.141E+02 0.146E+01 0.378E-02 0.638E-02 0.292E-01
0.585E+02 -.751E+02 -.338E+02 -.652E+02 0.103E+03 0.448E+02 0.670E+01 -.274E+02 -.111E+02 0.242E-02 -.876E-02 -.795E-02
-.169E+02 0.110E+03 0.117E+03 0.579E+01 -.125E+03 -.143E+03 0.111E+02 0.152E+02 0.258E+02 -.651E-03 -.895E-02 0.422E-03
-.349E+02 0.176E+02 0.589E+02 0.388E+02 -.250E+01 -.564E+02 -.392E+01 -.150E+02 -.266E+01 -.451E-02 0.958E-02 0.744E-04
0.100E+03 0.971E+02 -.949E+01 -.116E+03 -.117E+03 0.489E+00 0.163E+02 0.195E+02 0.893E+01 0.103E-01 0.795E-02 0.706E-02
0.397E+02 -.597E+02 -.499E+02 -.350E+02 0.646E+02 0.612E+02 -.474E+01 -.483E+01 -.112E+02 0.241E-02 0.325E-02 0.209E-01
-.229E+03 -.849E+02 -.135E+03 0.254E+03 0.937E+02 0.151E+03 -.256E+02 -.880E+01 -.155E+02 -.198E-02 -.803E-02 -.431E-02
-.667E+02 -.262E+02 -.214E+02 0.751E+02 0.269E+02 0.379E+02 -.844E+01 -.672E+00 -.166E+02 0.178E-02 -.117E-01 -.112E-01
0.101E+03 0.106E+03 -.813E+02 -.106E+03 -.131E+03 0.106E+03 0.421E+01 0.245E+02 -.245E+02 -.128E-01 0.432E-02 -.379E-02
-.334E+02 -.162E+02 -.567E+02 0.385E+02 0.165E+02 0.637E+02 -.499E+01 -.394E+00 -.679E+01 -.141E-02 0.609E-03 -.320E-03
-.814E+02 0.480E+01 0.350E+02 0.886E+02 -.798E+01 -.376E+02 -.721E+01 0.315E+01 0.256E+01 0.658E-03 -.219E-03 0.119E-03
0.420E+02 0.514E+01 0.467E+02 -.452E+02 -.575E+01 -.545E+02 0.315E+01 0.620E+00 0.766E+01 -.223E-03 0.102E-02 0.254E-02
0.110E+02 -.324E+02 -.197E+02 -.107E+02 0.353E+02 0.215E+02 -.233E+00 -.289E+01 -.177E+01 -.181E-02 -.626E-03 -.427E-03
-.189E+02 0.172E+02 0.800E+00 0.205E+02 -.186E+02 0.201E+01 -.160E+01 0.138E+01 -.277E+01 0.158E-02 0.929E-03 -.329E-03
-.309E+01 -.786E+01 0.252E+02 0.176E+01 0.942E+01 -.280E+02 0.137E+01 -.153E+01 0.272E+01 0.103E-02 0.206E-02 -.169E-02
-----------------------------------------------------------------------------------------------
-.198E+02 -.361E+01 0.119E+02 -.266E-12 -.277E-12 -.306E-12 0.198E+02 0.354E+01 -.119E+02 0.670E-01 0.439E-01 0.830E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76339 4.52516 2.83921 0.001524 -0.000816 -0.039536
8.65617 3.82387 10.12388 0.028816 0.032732 -0.012812
2.94996 2.29534 2.56486 0.034601 -0.022578 0.099751
3.78573 10.09839 4.41020 0.060387 -0.057058 -0.054131
1.81199 6.88648 1.06196 0.030333 0.030691 -0.056850
6.03029 0.62961 8.53630 0.042949 -0.128095 -0.037009
0.26666 2.26337 3.58026 -0.007246 -0.034893 0.022256
3.75238 5.16530 2.55584 0.036438 0.038289 0.007426
9.86199 6.39005 9.24115 -0.003963 0.058304 -0.026961
1.19017 1.99368 6.61258 -0.047664 -0.000608 0.060178
6.05448 1.63658 4.20510 -0.001256 0.012752 0.042663
5.08559 7.51148 4.21342 -0.025577 -0.022593 0.031074
6.52000 5.14372 1.35370 -0.004523 0.019521 0.019481
1.87721 9.29448 6.77850 -0.011764 -0.064142 -0.052883
8.61774 -0.07458 3.64228 0.042696 -0.061548 0.084628
2.49107 6.90845 8.39178 -0.085097 0.028499 0.002430
7.26509 7.87860 8.12428 0.122827 -0.001968 0.011531
4.70897 0.59352 0.87102 -0.093630 -0.048967 -0.075741
8.81437 1.55343 8.13527 0.104806 -0.049958 0.025478
6.35795 3.88063 6.31294 0.147550 0.046493 -0.025298
5.01631 6.40147 6.83953 0.048886 0.065526 0.062252
9.22466 9.21767 6.58604 -0.057321 -0.017085 0.048354
3.91204 2.57683 7.85244 -0.000623 -0.029930 0.090940
7.87935 7.25716 2.82859 -0.064375 -0.035346 0.031219
7.12000 4.37751 2.70173 -0.000562 0.012791 0.065492
9.33854 4.02312 1.38915 0.003176 0.039356 0.007249
9.43163 4.83212 9.12360 -0.001533 -0.055496 0.044782
8.85055 2.27745 9.60709 -0.000407 0.057730 0.016782
3.57986 3.67651 3.20769 0.014503 -0.061961 0.037736
1.35988 2.61721 2.42574 0.115157 -0.078842 -0.018907
1.54004 0.56819 7.31961 0.019205 0.038401 0.017687
3.01370 0.91381 3.42882 0.009508 0.113211 -0.024084
0.26362 6.74187 0.51718 0.055462 0.016955 0.029457
7.20965 1.47831 7.74935 -0.049090 0.051780 -0.057071
6.45886 9.24976 8.56028 -0.021145 0.094116 0.001461
9.48336 3.53626 3.90568 -0.073092 0.003111 0.014778
9.68756 0.96281 2.99325 -0.006214 -0.041143 -0.007060
4.89714 5.10225 1.36575 0.027878 -0.028482 -0.020073
2.30239 5.60765 1.96560 -0.049347 0.002132 0.015034
0.91726 6.49395 8.18604 0.011498 0.016254 0.008316
2.82797 6.85214 9.97428 -0.020351 0.031724 0.016553
2.57356 2.81010 6.91305 0.132100 0.057049 0.001599
0.99538 1.96999 5.00862 0.013168 -0.027071 -0.078353
4.97864 0.76871 5.10951 0.028158 -0.009389 0.050351
6.66833 2.82735 5.11789 -0.052843 -0.085467 -0.023515
4.24010 6.25270 3.64371 -0.029871 -0.089818 0.025536
4.44449 8.86496 3.56766 -0.046826 -0.000687 -0.026075
7.08099 4.31328 0.05707 -0.024958 -0.017449 -0.019815
7.15660 6.68745 1.43945 -0.073834 -0.049397 -0.038257
2.71925 9.44025 5.41810 0.047984 0.050770 -0.081888
0.47658 8.51548 6.47252 0.030958 -0.011004 -0.047070
7.15504 0.60264 3.61548 -0.044531 0.053855 -0.092720
8.62285 8.72006 2.80608 -0.057002 0.007125 -0.025852
2.68418 8.48452 7.93291 -0.031071 0.001352 0.007536
3.55850 6.04352 7.50276 -0.013157 0.017226 0.069479
6.10771 6.73636 8.01385 -0.023134 0.027726 0.068026
8.54382 7.36108 9.03292 0.038448 -0.016559 0.046214
5.92166 1.11851 10.09277 0.019135 0.014795 0.055683
3.78199 1.93348 1.21246 -0.040510 0.070500 -0.044365
9.23014 10.18277 7.93820 -0.006142 0.027193 -0.022620
9.91136 2.41624 7.22496 0.009706 0.037442 -0.045020
7.77556 4.29160 6.98369 -0.114263 0.027974 0.078240
5.61072 5.25829 5.84227 0.018712 -0.113145 -0.011766
3.42152 3.28464 9.23501 -0.222740 -0.067233 -0.299253
4.87347 7.67339 5.82730 -0.034596 0.015419 -0.008939
7.98731 8.16763 6.67639 0.013110 0.003043 0.026440
9.02557 10.04171 5.21386 -0.031498 0.061385 -0.103731
4.51084 1.00438 7.95337 -0.067816 0.032224 -0.064740
5.23740 3.33883 7.34613 -0.028003 0.063095 0.058042
8.99987 6.10944 3.24093 -0.022561 -0.077422 -0.009945
6.67244 7.39812 3.91118 0.022281 -0.001204 -0.005481
3.80676 9.58973 0.27695 0.062455 0.075300 0.120335
4.01828 3.31787 9.99848 0.109518 -0.077923 0.203156
8.60682 3.89897 6.66443 0.032385 -0.020189 0.001034
3.44783 9.54360 9.58470 -0.030602 0.007249 -0.146387
1.90429 8.12782 1.84199 0.010282 0.009950 0.006685
5.35771 0.06835 2.06178 0.026807 -0.002169 0.045144
5.41101 2.23080 3.04488 0.047333 0.036598 -0.074284
-----------------------------------------------------------------------------------
total drift: 0.058865 -0.032833 0.017281
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8168611659 eV
energy without entropy= -580.9065224199 energy(sigma->0) = -580.84674825
d Force = 0.6618560E-02[-0.159E-03, 0.134E-01] d Energy = 0.6620417E-02-0.186E-05
d Force =-0.6294659E+00[-0.630E+00,-0.629E+00] d Ewald =-0.6294623E+00-0.362E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4323511E-02 (-0.8991314E-01)
number of electron 389.9999918 magnetization
augmentation part 27.8535406 magnetization
free energy = -0.580821194374E+03 energy without entropy= -0.580909533979E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 2) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.1729820E-02 (-0.1994384E-02)
number of electron 389.9999918 magnetization
augmentation part 27.8539799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8719
0.8719
free energy = -0.580822924194E+03 energy without entropy= -0.580910524228E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 3) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.1635254E-03 (-0.3583674E-04)
number of electron 389.9999918 magnetization
augmentation part 27.8538735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4505
1.0139 1.8871
free energy = -0.580822760668E+03 energy without entropy= -0.580909763183E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 4) ---------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.1303641E-03 (-0.3071425E-04)
number of electron 389.9999918 magnetization
augmentation part 27.8537141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
2.0831 0.9787 0.7005
free energy = -0.580822630304E+03 energy without entropy= -0.580908482722E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.5805145E-05 (-0.2226249E-04)
number of electron 389.9999918 magnetization
augmentation part 27.8536601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0322
2.1189 0.8457 0.7625 0.4019
free energy = -0.580822624499E+03 energy without entropy= -0.580907778138E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 6) ---------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.1216240E-04 (-0.2737176E-05)
number of electron 389.9999918 magnetization
augmentation part 27.8537310 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0549
2.1372 0.9019 0.9019 0.6667 0.6667
free energy = -0.580822612337E+03 energy without entropy= -0.580907611190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 7) ---------------------------------------
eigenvalue-minimisations : 2960
total energy-change (2. order) : 0.2574227E-04 (-0.9685759E-06)
number of electron 389.9999918 magnetization
augmentation part 27.8536212 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1631
2.3981 1.2837 1.2837 0.7596 0.7596 0.4940
free energy = -0.580822586594E+03 energy without entropy= -0.580906885519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 8) ---------------------------------------
eigenvalue-minimisations : 4056
total energy-change (2. order) : 0.3860203E-04 (-0.3306698E-05)
number of electron 389.9999918 magnetization
augmentation part 27.8536945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
2.5543 1.3609 1.3609 0.7203 0.7203 0.6976 0.4511
free energy = -0.580822547992E+03 energy without entropy= -0.580905691504E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 9) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.2437487E-04 (-0.6608108E-05)
number of electron 389.9999918 magnetization
augmentation part 27.8536477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1664
2.6523 1.5378 1.0444 1.0444 1.1089 0.7395 0.7395 0.4648
free energy = -0.580822523617E+03 energy without entropy= -0.580904548424E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 10) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.2052871E-04 (-0.3342090E-05)
number of electron 389.9999918 magnetization
augmentation part 27.8536268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
4.1278 2.2073 1.3320 1.3320 0.9546 0.9546 0.7252 0.7252 0.4584
free energy = -0.580822503089E+03 energy without entropy= -0.580903484717E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 11) ---------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) : 0.3474720E-04 ( 0.3315805E-06)
number of electron 389.9999918 magnetization
augmentation part 27.8534754 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5847
6.3427 2.3672 1.2071 1.2071 1.0015 1.0015 0.7531 0.7531 0.7522 0.4614
free energy = -0.580822468342E+03 energy without entropy= -0.580901441641E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 12) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.7687639E-05 (-0.1410513E-04)
number of electron 389.9999918 magnetization
augmentation part 27.8534817 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7144
8.1427 2.4322 1.4922 1.4922 1.0165 1.0165 0.4592 0.7163 0.7163 0.6874
0.6874
free energy = -0.580822460654E+03 energy without entropy= -0.580900030406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 42( 13) ---------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) :-0.4921749E-06 (-0.6205655E-05)
number of electron 389.9999918 magnetization
augmentation part 27.8534817 magnetization
free energy = -0.580822461146E+03 energy without entropy= -0.580899383241E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8802 2 -87.8341 3 -87.8413 4 -87.7627 5 -87.2260
6 -87.9715 7 -87.9282 8 -87.8721 9 -87.8534 10 -88.1087
11 -87.2723 12 -87.7397 13 -87.9574 14 -87.7601 15 -87.9344
16 -87.8095 17 -88.0252 18 -86.9464 19 -88.2840 20 -87.4490
21 -87.7259 22 -87.8285 23 -87.6971 24 -88.1034 25 -73.5697
26 -73.5975 27 -73.4576 28 -73.8851 29 -73.6772 30 -73.5402
31 -73.7334 32 -73.7351 33 -73.5326 34 -73.7403 35 -73.7005
36 -73.9023 37 -73.6984 38 -73.8746 39 -73.5607 40 -73.5497
41 -73.4322 42 -73.7044 43 -73.8473 44 -73.5776 45 -73.6717
46 -73.7263 47 -73.5490 48 -73.6302 49 -73.7033 50 -73.8240
51 -73.6195 52 -73.6751 53 -73.9690 54 -73.8434 55 -73.7621
56 -73.6609 57 -73.7144 58 -73.3462 59 -73.5822 60 -73.7424
61 -74.0033 62 -73.1515 63 -73.3598 64 -73.2753 65 -73.4993
66 -73.5788 67 -73.7801 68 -73.5586 69 -73.4792 70 -73.6968
71 -73.6910 72 -73.0649 73 -37.2850 74 -37.3228 75 -37.1784
76 -33.4606 77 -33.5239 78 -33.7107
E-fermi : 0.2473 XC(G=0): -8.4241 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5258 2.00000
2 -19.3000 2.00000
3 -19.1234 2.00000
4 -19.0799 2.00000
5 -18.9518 2.00000
6 -18.9432 2.00000
7 -18.8334 2.00000
8 -18.7940 2.00000
9 -18.6903 2.00000
10 -18.6281 2.00000
11 -18.6008 2.00000
12 -18.5042 2.00000
13 -18.4183 2.00000
14 -18.2900 2.00000
15 -18.2624 2.00000
16 -18.1973 2.00000
17 -18.0504 2.00000
18 -17.9748 2.00000
19 -17.9500 2.00000
20 -17.8622 2.00000
21 -17.7596 2.00000
22 -17.7428 2.00000
23 -17.6549 2.00000
24 -17.6324 2.00000
25 -17.6175 2.00000
26 -17.5387 2.00000
27 -17.5179 2.00000
28 -17.5031 2.00000
29 -17.4867 2.00000
30 -17.4650 2.00000
31 -17.4439 2.00000
32 -17.4210 2.00000
33 -17.3822 2.00000
34 -17.3717 2.00000
35 -17.3575 2.00000
36 -17.3438 2.00000
37 -17.3313 2.00000
38 -17.3208 2.00000
39 -17.2796 2.00000
40 -17.2687 2.00000
41 -17.2484 2.00000
42 -17.2257 2.00000
43 -17.2222 2.00000
44 -17.1849 2.00000
45 -17.1782 2.00000
46 -17.1403 2.00000
47 -17.1062 2.00000
48 -16.9691 2.00000
49 -8.7713 2.00000
50 -8.7096 2.00000
51 -8.4803 2.00000
52 -8.3759 2.00000
53 -8.1063 2.00000
54 -7.9859 2.00000
55 -7.9015 2.00000
56 -7.7877 2.00000
57 -7.6221 2.00000
58 -7.4709 2.00000
59 -7.3565 2.00000
60 -7.1821 2.00000
61 -7.1258 2.00000
62 -7.0045 2.00000
63 -6.8195 2.00000
64 -6.7243 2.00000
65 -6.6628 2.00000
66 -6.5436 2.00000
67 -6.2885 2.00000
68 -6.2473 2.00000
69 -6.0537 2.00000
70 -5.9657 2.00000
71 -5.8339 2.00000
72 -5.6103 2.00000
73 -5.5622 2.00000
74 -5.5149 2.00000
75 -5.4797 2.00000
76 -5.4449 2.00000
77 -5.3902 2.00000
78 -5.3045 2.00000
79 -5.2572 2.00000
80 -5.2390 2.00000
81 -5.1834 2.00000
82 -5.1153 2.00000
83 -5.0909 2.00000
84 -5.0433 2.00000
85 -4.9979 2.00000
86 -4.9753 2.00000
87 -4.9356 2.00000
88 -4.8972 2.00000
89 -4.8446 2.00000
90 -4.8141 2.00000
91 -4.7783 2.00000
92 -4.7298 2.00000
93 -4.6599 2.00000
94 -4.6337 2.00000
95 -4.5527 2.00000
96 -4.4988 2.00000
97 -4.2579 2.00000
98 -4.0754 2.00000
99 -3.8884 2.00000
100 -3.7582 2.00000
101 -3.6665 2.00000
102 -3.5405 2.00000
103 -3.4362 2.00000
104 -3.3671 2.00000
105 -3.2793 2.00000
106 -3.2186 2.00000
107 -3.1407 2.00000
108 -3.1039 2.00000
109 -3.0669 2.00000
110 -3.0080 2.00000
111 -2.9745 2.00000
112 -2.8988 2.00000
113 -2.8467 2.00000
114 -2.7785 2.00000
115 -2.7338 2.00000
116 -2.6979 2.00000
117 -2.6843 2.00000
118 -2.6010 2.00000
119 -2.5525 2.00000
120 -2.5132 2.00000
121 -2.4744 2.00000
122 -2.4610 2.00000
123 -2.4192 2.00000
124 -2.3933 2.00000
125 -2.3702 2.00000
126 -2.2894 2.00000
127 -2.2802 2.00000
128 -2.2583 2.00000
129 -2.1823 2.00000
130 -2.1381 2.00000
131 -2.1286 2.00000
132 -2.0771 2.00000
133 -2.0389 2.00000
134 -1.9727 2.00000
135 -1.9393 2.00000
136 -1.9015 2.00000
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band No. band energies occupation
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191 -0.1059 2.03153
192 -0.0175 2.06827
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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
18.925 26.407 0.002 0.005 0.003 0.004 0.009 0.007
26.407 36.853 0.003 0.007 0.005 0.005 0.012 0.009
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0.005 0.007 -0.001 4.242 0.000 -0.002 7.909 0.001
0.003 0.005 -0.001 0.000 4.241 -0.001 0.001 7.908
0.004 0.005 7.907 -0.002 -0.001 14.752 -0.003 -0.002
0.009 0.012 -0.002 7.909 0.001 -0.003 14.756 0.001
0.007 0.009 -0.001 0.001 7.908 -0.002 0.001 14.754
total augmentation occupancy for first ion, spin component: 1
12.765 -6.732 -0.330 -0.189 0.035 0.132 0.082 -0.004
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-0.330 0.202 6.084 0.174 -0.581 -1.993 -0.066 0.216
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0.035 -0.045 -0.581 0.368 5.737 0.216 -0.132 -1.873
0.132 -0.077 -1.993 -0.067 0.216 0.677 0.025 -0.082
0.082 -0.043 -0.066 -1.928 -0.132 0.025 0.654 0.050
-0.004 0.006 0.216 -0.132 -1.873 -0.082 0.050 0.635
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 486.74247 486.74247 486.74247
Ewald -3256.81134 -3756.92472 -4929.41273 -145.51831 -670.14812 -660.38577
Hartree 4116.22218 4004.76152 3196.14430 -73.67886 -679.86216 -414.57841
E(xc) -1812.19630 -1812.73593 -1812.54209 -0.15057 -0.14283 -0.07748
Local -6539.00052 -5975.33695 -3982.18812 211.99701 1370.57987 1069.37847
n-local -416.04815 -430.97759 -446.49648 -3.25613 10.06306 -5.70779
augment 209.89840 213.71235 214.47795 0.84431 -2.34881 0.41122
Kinetic 7185.33378 7250.67038 7268.66702 14.13001 -40.82350 11.90381
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.8594790 -20.0884693 -4.6076818 4.3674810 -12.6824884 0.9440469
in kB -38.9306121 -30.2425431 -6.9367164 6.5751018 -19.0930775 1.4212321
external PRESSURE = -25.3699572 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.504E+02 -.152E+03 -.125E+02 0.441E+02 0.174E+03 0.799E+01 0.627E+01 -.221E+02 0.448E+01 -.126E-02 0.161E-03 -.146E-02
-.131E+03 -.115E+03 -.652E+01 0.128E+03 0.140E+03 0.332E+02 0.243E+01 -.254E+02 -.266E+02 0.646E-02 0.145E-02 -.364E-02
0.250E+02 0.723E+01 0.102E+03 -.275E+02 -.317E+01 -.130E+03 0.255E+01 -.411E+01 0.279E+02 0.770E-03 0.449E-02 0.110E-02
0.159E+03 -.784E+02 -.859E+02 -.193E+03 0.925E+02 0.842E+02 0.345E+02 -.142E+02 0.148E+01 -.221E-02 0.616E-02 0.109E-03
0.586E+02 -.750E+02 -.339E+02 -.654E+02 0.102E+03 0.449E+02 0.683E+01 -.274E+02 -.110E+02 0.572E-03 -.262E-02 0.208E-02
-.172E+02 0.110E+03 0.118E+03 0.603E+01 -.125E+03 -.143E+03 0.112E+02 0.152E+02 0.259E+02 0.555E-02 -.123E-02 -.200E-03
-.347E+02 0.176E+02 0.588E+02 0.385E+02 -.250E+01 -.562E+02 -.384E+01 -.151E+02 -.266E+01 0.410E-02 -.427E-02 0.346E-02
0.999E+02 0.973E+02 -.940E+01 -.116E+03 -.117E+03 0.380E+00 0.163E+02 0.195E+02 0.897E+01 -.703E-03 -.346E-02 -.452E-02
0.393E+02 -.601E+02 -.499E+02 -.345E+02 0.651E+02 0.612E+02 -.474E+01 -.492E+01 -.112E+02 0.483E-02 0.394E-02 -.545E-02
-.229E+03 -.850E+02 -.135E+03 0.254E+03 0.937E+02 0.151E+03 -.256E+02 -.878E+01 -.156E+02 0.385E-02 0.290E-02 0.214E-02
-.669E+02 -.264E+02 -.214E+02 0.753E+02 0.271E+02 0.379E+02 -.844E+01 -.731E+00 -.166E+02 0.324E-02 -.815E-03 0.358E-02
0.102E+03 0.106E+03 -.811E+02 -.106E+03 -.131E+03 0.106E+03 0.425E+01 0.245E+02 -.245E+02 -.457E-02 -.705E-02 -.307E-02
-.331E+02 -.161E+02 -.565E+02 0.381E+02 0.164E+02 0.634E+02 -.494E+01 -.369E+00 -.675E+01 -.379E-03 0.104E-02 -.200E-03
-.814E+02 0.460E+01 0.350E+02 0.886E+02 -.774E+01 -.375E+02 -.720E+01 0.313E+01 0.255E+01 -.164E-03 0.676E-03 0.189E-03
0.418E+02 0.522E+01 0.465E+02 -.449E+02 -.583E+01 -.542E+02 0.312E+01 0.626E+00 0.762E+01 -.766E-03 -.116E-02 -.385E-03
0.110E+02 -.324E+02 -.197E+02 -.107E+02 0.353E+02 0.215E+02 -.234E+00 -.290E+01 -.177E+01 -.648E-03 -.611E-03 0.226E-03
-.189E+02 0.172E+02 0.778E+00 0.205E+02 -.186E+02 0.200E+01 -.160E+01 0.137E+01 -.276E+01 0.481E-03 -.540E-03 0.668E-03
-.309E+01 -.783E+01 0.252E+02 0.178E+01 0.938E+01 -.279E+02 0.138E+01 -.153E+01 0.272E+01 0.170E-03 0.457E-03 0.569E-03
-----------------------------------------------------------------------------------------------
-.197E+02 -.338E+01 0.120E+02 0.375E-12 0.345E-12 0.217E-12 0.198E+02 0.335E+01 -.120E+02 0.144E-01 -.401E-02 -.748E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76295 4.52474 2.83912 -0.019035 -0.014199 0.002396
8.65637 3.82434 10.12413 0.010702 -0.016047 0.004049
2.95000 2.29509 2.56505 0.087749 -0.026595 0.074424
3.78549 10.09685 4.40817 0.115150 0.009956 -0.046296
1.81236 6.88742 1.06235 0.079153 0.016963 -0.025672
6.03105 0.62869 8.53577 -0.016687 -0.037870 -0.025468
0.26688 2.26222 3.58009 0.015894 -0.032666 -0.003348
3.75235 5.16508 2.55605 0.016737 -0.013872 0.024511
9.86249 6.39000 9.24192 0.038107 0.078312 -0.023456
1.19012 1.99374 6.61177 0.041781 0.022219 0.078421
6.05433 1.63719 4.20538 -0.066723 0.016291 0.006781
5.08570 7.51001 4.21405 -0.092294 0.023730 0.018872
6.52009 5.14300 1.35366 -0.057357 -0.020057 0.045457
1.87642 9.29446 6.77762 0.085638 -0.025176 -0.086595
8.61778 -0.07482 3.64167 -0.025149 -0.028255 0.068889
2.49095 6.90866 8.39263 -0.017460 0.042399 -0.020440
7.26703 7.87860 8.12455 0.017671 0.032363 0.031683
4.70783 0.59348 0.86955 -0.035590 -0.002563 0.001516
8.81547 1.55401 8.13543 0.037098 -0.019125 -0.012346
6.35909 3.88140 6.31364 0.033870 -0.021174 0.009921
5.01744 6.40266 6.84091 0.019601 0.002298 0.007902
9.22368 9.21830 6.58615 -0.021858 -0.004653 0.015019
3.91241 2.57608 7.85291 0.007004 -0.021641 0.065560
7.87842 7.25631 2.82837 -0.058113 -0.006951 0.054091
7.11924 4.37652 2.70231 0.013911 0.029904 0.044827
9.33779 4.02360 1.38959 0.016149 0.039470 -0.019020
9.43262 4.83223 9.12494 0.000611 -0.033973 0.026266
8.85146 2.27867 9.60654 0.005322 0.060840 0.029837
3.57976 3.67574 3.20817 0.012727 -0.016210 0.030703
1.36085 2.61668 2.42544 0.044195 -0.070669 -0.003602
1.54155 0.56831 7.31977 -0.007804 0.050038 0.008779
3.01383 0.91432 3.42833 0.005374 0.081387 -0.008512
0.26518 6.74250 0.51752 0.004524 0.006025 0.003098
7.20985 1.47850 7.74845 0.001924 0.047099 -0.041679
6.45938 9.25048 8.56047 0.027347 0.004602 -0.012717
9.48207 3.53501 3.90517 -0.057046 -0.013402 0.008742
9.69007 0.95984 2.99309 0.001393 -0.026910 -0.006912
4.89691 5.10109 1.36606 0.052646 -0.016226 -0.028865
2.30192 5.60796 1.96646 -0.051644 0.018609 0.002205
0.91757 6.49445 8.18611 -0.035020 0.006789 0.016088
2.82863 6.85280 9.97511 -0.030750 0.031386 0.007680
2.57542 2.81080 6.91079 0.068076 0.024851 -0.009913
0.99662 1.96970 5.00781 -0.004852 -0.028710 -0.077385
4.97873 0.76756 5.10904 0.021775 -0.027436 0.029058
6.66699 2.82667 5.11918 -0.026506 -0.051468 0.005288
4.23988 6.25111 3.64458 -0.014575 -0.075063 0.030013
4.44365 8.86351 3.56665 -0.021792 -0.055449 -0.021101
7.08107 4.31251 0.05732 -0.012389 -0.008801 -0.032467
7.15551 6.68606 1.43913 -0.054734 -0.022340 -0.033229
2.72020 9.44078 5.41671 -0.026584 0.017943 -0.006230
0.47674 8.51652 6.47098 -0.039738 -0.027054 -0.050207
7.15551 0.60560 3.61351 0.024473 0.012174 -0.091539
8.62055 8.72045 2.80449 -0.056151 -0.024545 -0.023037
2.68325 8.48485 7.93251 -0.039379 -0.018277 0.013745
3.55905 6.04345 7.50406 -0.011070 0.037046 0.074009
6.10826 6.73728 8.01481 0.012318 0.044418 0.088662
8.54491 7.36131 9.03361 0.047581 -0.020661 0.047615
5.92196 1.11898 10.09223 0.014127 0.000246 0.038164
3.78143 1.93447 1.21221 -0.036799 0.065249 -0.050604
9.23020 10.18419 7.93683 0.007810 -0.014796 -0.011445
9.91161 2.41674 7.22398 0.003837 0.035315 -0.035327
7.77474 4.29184 6.98598 -0.028028 0.028723 0.086432
5.61227 5.25860 5.84284 0.004362 -0.056107 0.004871
3.41925 3.28394 9.23341 -0.174275 -0.055110 -0.202315
4.87222 7.67373 5.82732 -0.021970 0.004213 0.011786
7.98730 8.16676 6.67643 0.041129 0.006868 0.018562
9.02362 10.04255 5.21386 -0.026648 0.038732 -0.078344
4.51114 1.00401 7.95213 -0.046051 0.004351 -0.052185
5.23711 3.33979 7.34904 0.045017 0.099165 0.003807
8.99879 6.10881 3.24263 -0.027673 -0.067204 -0.026662
6.67201 7.39791 3.91172 0.055526 -0.013612 -0.024535
3.80588 9.59110 0.27672 0.004309 0.023968 0.008113
4.01582 3.31468 9.99948 0.045324 -0.089289 0.132635
8.60785 3.90093 6.66735 -0.000195 -0.009614 0.010721
3.44754 9.54364 9.58251 -0.004124 0.017450 -0.068191
1.90428 8.12846 1.84245 0.008844 0.014000 0.008201
5.35707 0.06832 2.06135 0.007277 0.012867 0.011604
5.41035 2.23234 3.04517 0.061996 0.025510 -0.051357
-----------------------------------------------------------------------------------
total drift: 0.052600 -0.036935 0.006670
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8224611461 eV
energy without entropy= -580.8993832409 energy(sigma->0) = -580.84810184
d Force = 0.5582444E-02[ 0.417E-02, 0.699E-02] d Energy = 0.5599980E-02-0.175E-04
d Force = 0.7450836E+00[ 0.748E+00, 0.742E+00] d Ewald = 0.7450840E+00-0.410E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.005600 1 .order -0.005582 -0.006992 -0.004173
(g-gl).g = 0.399E-01 g.g = 0.367E-01 gl.gl = 0.617E-01
g(Force) = 0.367E-01 g(Stress)= 0.000E+00 ortho =-0.496E-03
gamma = 0.64772
trial = 0.19195
opt step = 0.47609 (harmonic = 0.47609) maximal distance =0.00733657
next E = -580.825532 (d E = -0.00867)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.3940290E-03 (-0.1968405E+00)
number of electron 389.9999923 magnetization
augmentation part 27.8503427 magnetization
free energy = -0.580822854683E+03 energy without entropy= -0.580897291035E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 2) ---------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.3684111E-02 (-0.4328157E-02)
number of electron 389.9999923 magnetization
augmentation part 27.8509858 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8676
0.8676
free energy = -0.580826538794E+03 energy without entropy= -0.580898950738E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4127623E-03 (-0.8725187E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8507607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
1.0195 1.8333
free energy = -0.580826126032E+03 energy without entropy= -0.580896828611E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 4) ---------------------------------------
eigenvalue-minimisations : 5080
total energy-change (2. order) : 0.4374783E-03 (-0.7673284E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8502628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2558
2.0678 0.9751 0.7245
free energy = -0.580825688554E+03 energy without entropy= -0.580892611598E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.7242381E-04 (-0.6888951E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8503479 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0196
2.0837 0.8751 0.7020 0.4176
free energy = -0.580825616130E+03 energy without entropy= -0.580890632948E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.5201191E-04 (-0.9248835E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8504091 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0621
2.1063 0.9649 0.9649 0.6372 0.6372
free energy = -0.580825564118E+03 energy without entropy= -0.580889945501E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 7) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.1353120E-03 (-0.4442896E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8502170 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0770
2.1056 1.0409 1.0409 0.7910 0.7910 0.6926
free energy = -0.580825428806E+03 energy without entropy= -0.580887777615E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 8) ---------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.1006586E-03 (-0.9000123E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8502427 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9754
2.1053 1.0590 1.0590 0.8055 0.8055 0.4968 0.4968
free energy = -0.580825328148E+03 energy without entropy= -0.580886170544E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 9) ---------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.2387706E-03 (-0.1468170E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8499945 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9752
2.1158 0.6748 1.1328 1.1328 0.7448 0.7448 0.6281 0.6281
free energy = -0.580825089377E+03 energy without entropy= -0.580882307272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 10) ---------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.3010821E-03 (-0.5761604E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8498149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3458
2.4506 2.4506 2.0814 1.2648 1.0306 0.7298 0.7298 0.6873 0.6873
free energy = -0.580824788295E+03 energy without entropy= -0.580877256340E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 11) ---------------------------------------
eigenvalue-minimisations : 5496
total energy-change (2. order) : 0.2965432E-03 (-0.6988769E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8498843 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8676
6.6080 3.3890 2.0099 2.0099 0.9807 0.9807 0.7220 0.7220 0.6270 0.6270
free energy = -0.580824491752E+03 energy without entropy= -0.580871985838E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 12) ---------------------------------------
eigenvalue-minimisations : 6304
total energy-change (2. order) : 0.2308890E-03 (-0.1970452E-03)
number of electron 389.9999923 magnetization
augmentation part 27.8497122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6123
5.1833 3.0266 2.0559 2.0559 0.9927 0.9927 0.7168 0.7168 0.7349 0.6301
0.6301
free energy = -0.580824260863E+03 energy without entropy= -0.580862773131E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 13) ---------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.1023380E-03 (-0.1587892E-03)
number of electron 389.9999923 magnetization
augmentation part 27.8501835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4805
5.2372 2.9986 2.0543 2.0543 0.9943 0.9943 0.7163 0.7163 0.7336 0.6300
0.6300 0.0064
free energy = -0.580824363201E+03 energy without entropy= -0.580865992261E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 14) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1754977E-04 (-0.1951919E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8500024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3735
3.5343 3.5343 2.6594 1.9343 1.0783 1.0783 0.7138 0.7138 0.8926 0.6204
0.6204 0.2379 0.2379
free energy = -0.580824380750E+03 energy without entropy= -0.580865971000E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 15) ---------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) : 0.1403248E-04 (-0.7257254E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8500325 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5428
5.7422 3.8707 2.1858 2.1858 1.3799 1.1555 0.9915 0.7203 0.7203 0.6277
0.6277 0.5802 0.5802 0.2320
free energy = -0.580824366718E+03 energy without entropy= -0.580867499081E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 16) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.1801919E-04 (-0.1776875E-04)
number of electron 389.9999923 magnetization
augmentation part 27.8497626 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7219
10.4994 2.6882 2.0908 2.0908 1.8465 0.9598 0.9598 0.6862 0.6862 0.6467
0.6467 0.6304 0.6304 0.5105 0.2559
free energy = -0.580824348699E+03 energy without entropy= -0.580865713137E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 17) ---------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1502025E-04 (-0.7950023E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8498473 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6558
10.2633 2.5719 2.2278 2.2278 1.7528 1.0311 1.0311 0.6965 0.6965 0.7230
0.7230 0.6148 0.6148 0.5357 0.5357 0.2463
free energy = -0.580824363719E+03 energy without entropy= -0.580864846813E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 43( 18) ---------------------------------------
eigenvalue-minimisations : 3272
total energy-change (2. order) : 0.4985093E-05 (-0.2552866E-05)
number of electron 389.9999923 magnetization
augmentation part 27.8498473 magnetization
free energy = -0.580824358734E+03 energy without entropy= -0.580865156888E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8945 2 -87.8723 3 -87.7809 4 -87.7012 5 -87.2417
6 -87.9291 7 -87.9326 8 -87.8570 9 -87.9180 10 -88.1090
11 -87.1944 12 -87.7304 13 -87.9696 14 -87.7721 15 -87.9418
16 -87.8355 17 -88.0858 18 -86.8536 19 -88.3132 20 -87.4640
21 -87.7600 22 -87.8924 23 -87.5902 24 -88.1324 25 -73.5700
26 -73.6276 27 -73.5395 28 -73.9175 29 -73.6296 30 -73.5188
31 -73.7366 32 -73.6802 33 -73.5786 34 -73.7338 35 -73.7273
36 -73.9136 37 -73.7038 38 -73.8677 39 -73.5574 40 -73.6110
41 -73.4557 42 -73.6480 43 -73.8480 44 -73.4894 45 -73.6326
46 -73.7240 47 -73.4716 48 -73.6625 49 -73.7434 50 -73.7940
51 -73.6810 52 -73.6322 53 -73.9830 54 -73.8553 55 -73.7703
56 -73.7177 57 -73.7995 58 -73.2695 59 -73.5015 60 -73.8037
61 -74.0362 62 -73.3105 63 -73.4105 64 -73.1089 65 -73.5105
66 -73.6650 67 -73.8295 68 -73.4428 69 -73.3676 70 -73.7242
71 -73.7138 72 -73.0798 73 -37.1274 74 -37.4239 75 -37.1474
76 -33.4768 77 -33.3001 78 -33.5675
E-fermi : 0.3666 XC(G=0): -8.4242 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5399 2.00000
2 -19.3197 2.00000
3 -19.1231 2.00000
4 -19.0893 2.00000
5 -18.9679 2.00000
6 -18.9391 2.00000
7 -18.8426 2.00000
8 -18.7933 2.00000
9 -18.6684 2.00000
10 -18.6285 2.00000
11 -18.5951 2.00000
12 -18.5095 2.00000
13 -18.4341 2.00000
14 -18.2799 2.00000
15 -18.2723 2.00000
16 -18.1955 2.00000
17 -18.0480 2.00000
18 -17.9764 2.00000
19 -17.9269 2.00000
20 -17.8685 2.00000
21 -17.7816 2.00000
22 -17.7506 2.00000
23 -17.6636 2.00000
24 -17.6439 2.00000
25 -17.6383 2.00000
26 -17.5441 2.00000
27 -17.5209 2.00000
28 -17.5063 2.00000
29 -17.4874 2.00000
30 -17.4670 2.00000
31 -17.4513 2.00000
32 -17.4175 2.00000
33 -17.4076 2.00000
34 -17.3798 2.00000
35 -17.3697 2.00000
36 -17.3451 2.00000
37 -17.3331 2.00000
38 -17.3134 2.00000
39 -17.2835 2.00000
40 -17.2628 2.00000
41 -17.2553 2.00000
42 -17.2425 2.00000
43 -17.2220 2.00000
44 -17.1981 2.00000
45 -17.1728 2.00000
46 -17.1401 2.00000
47 -17.0479 2.00000
48 -16.8986 2.00000
49 -8.7724 2.00000
50 -8.6949 2.00000
51 -8.4874 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
18.927 26.410 0.002 0.005 0.004 0.004 0.009 0.007
26.410 36.856 0.003 0.006 0.005 0.006 0.012 0.010
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0.007 0.010 -0.001 0.001 7.908 -0.002 0.001 14.755
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 486.74247 486.74247 486.74247
Ewald -3259.52278 -3758.23210 -4926.50720 -144.67981 -668.05971 -659.50541
Hartree 4114.90097 4002.65535 3198.38999 -73.44987 -679.32612 -414.27651
E(xc) -1812.16532 -1812.71087 -1812.52025 -0.15252 -0.14682 -0.08178
Local -6534.71546 -5972.02685 -3987.66296 211.20953 1368.39853 1068.32136
n-local -416.02502 -430.86079 -446.18882 -3.24931 10.17473 -5.59975
augment 209.84498 213.70995 214.43122 0.84850 -2.37324 0.39349
Kinetic 7185.01806 7250.84557 7268.60680 14.14575 -41.19896 11.72085
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -25.9221177 -19.8772746 -4.7087387 4.6722742 -12.5315861 0.9722507
in kB -39.0249127 -29.9245962 -7.0888544 7.0339583 -18.8658989 1.4636922
external PRESSURE = -25.3461211 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.100E+03 0.369E+02 0.855E+02 -.119E+03 -.441E+02 -.108E+03 0.185E+02 0.724E+01 0.228E+02 -.104E-01 -.278E-02 0.611E-02
0.260E+02 -.181E+03 0.127E+03 -.281E+02 0.198E+03 -.151E+03 0.209E+01 -.172E+02 0.235E+02 -.455E-02 -.427E-03 0.134E-02
0.821E+02 0.110E+03 0.929E+02 -.871E+02 -.121E+03 -.101E+03 0.481E+01 0.113E+02 0.781E+01 0.117E-01 0.452E-02 -.880E-02
-.156E+02 0.207E+03 0.114E+03 0.169E+02 -.236E+03 -.123E+03 -.146E+01 0.291E+02 0.870E+01 0.960E-02 0.341E-03 -.121E-02
0.119E+02 0.232E+02 0.145E+03 -.207E+02 -.294E+02 -.158E+03 0.895E+01 0.620E+01 0.131E+02 -.165E-01 0.875E-02 -.169E-02
-.143E+03 -.192E+02 0.150E+03 0.159E+03 0.206E+02 -.167E+03 -.153E+02 -.145E+01 0.170E+02 -.141E-02 0.277E-02 -.194E-02
-.299E+02 -.372E+02 -.986E+02 0.491E+02 0.493E+02 0.112E+03 -.193E+02 -.122E+02 -.139E+02 0.407E-02 0.426E-02 -.101E-02
0.113E+03 0.110E+03 0.226E+02 -.120E+03 -.135E+03 -.273E+02 0.717E+01 0.246E+02 0.473E+01 -.161E-02 -.483E-02 0.161E-02
0.153E+02 0.439E+02 -.142E+03 -.171E+02 -.603E+02 0.163E+03 0.185E+01 0.164E+02 -.206E+02 -.916E-02 0.112E-03 0.356E-02
-.263E+02 -.736E+02 -.107E+03 0.255E+02 0.818E+02 0.121E+03 0.766E+00 -.830E+01 -.143E+02 0.457E-03 0.331E-02 0.496E-02
-.108E+03 -.746E+01 -.156E+03 0.128E+03 0.259E+02 0.169E+03 -.202E+02 -.185E+02 -.127E+02 -.993E-02 -.326E-04 0.510E-02
0.600E+02 -.847E+00 0.787E+02 -.596E+02 0.155E+02 -.984E+02 -.456E+00 -.146E+02 0.197E+02 0.650E-02 -.396E-02 -.200E-02
-.754E+02 0.551E+02 -.213E+03 0.838E+02 -.677E+02 0.233E+03 -.833E+01 0.126E+02 -.203E+02 0.542E-03 0.334E-02 0.384E-02
-.504E+02 -.152E+03 -.122E+02 0.442E+02 0.175E+03 0.767E+01 0.621E+01 -.221E+02 0.453E+01 0.760E-02 -.230E-02 -.246E-02
-.131E+03 -.115E+03 -.645E+01 0.128E+03 0.140E+03 0.332E+02 0.259E+01 -.253E+02 -.266E+02 -.131E-01 -.161E-01 -.144E-01
0.248E+02 0.684E+01 0.101E+03 -.275E+02 -.274E+01 -.129E+03 0.273E+01 -.408E+01 0.279E+02 -.743E-02 -.775E-02 -.767E-03
0.159E+03 -.787E+02 -.864E+02 -.194E+03 0.930E+02 0.848E+02 0.343E+02 -.144E+02 0.148E+01 0.858E-03 -.441E-02 -.335E-02
0.587E+02 -.747E+02 -.341E+02 -.657E+02 0.102E+03 0.451E+02 0.704E+01 -.275E+02 -.109E+02 -.518E-02 0.904E-02 -.754E-02
-.175E+02 0.110E+03 0.118E+03 0.638E+01 -.125E+03 -.144E+03 0.112E+02 0.152E+02 0.260E+02 -.317E-02 0.657E-03 -.448E-02
-.343E+02 0.177E+02 0.586E+02 0.380E+02 -.251E+01 -.560E+02 -.372E+01 -.152E+02 -.261E+01 -.327E-02 0.369E-02 -.754E-02
0.995E+02 0.975E+02 -.925E+01 -.116E+03 -.117E+03 0.218E+00 0.163E+02 0.193E+02 0.900E+01 -.565E-02 0.914E-02 0.212E-02
0.386E+02 -.605E+02 -.500E+02 -.338E+02 0.658E+02 0.611E+02 -.454E+01 -.503E+01 -.113E+02 -.177E-01 -.109E-01 0.883E-02
-.229E+03 -.852E+02 -.136E+03 0.254E+03 0.939E+02 0.151E+03 -.255E+02 -.875E+01 -.158E+02 0.159E-02 -.123E-02 0.499E-03
-.671E+02 -.266E+02 -.213E+02 0.757E+02 0.274E+02 0.378E+02 -.843E+01 -.853E+00 -.165E+02 -.753E-02 0.328E-02 -.840E-03
0.102E+03 0.107E+03 -.806E+02 -.106E+03 -.131E+03 0.105E+03 0.418E+01 0.244E+02 -.246E+02 0.811E-02 0.129E-01 0.386E-02
-.328E+02 -.159E+02 -.564E+02 0.376E+02 0.162E+02 0.631E+02 -.487E+01 -.334E+00 -.669E+01 -.313E-02 -.861E-03 -.429E-02
-.815E+02 0.430E+01 0.349E+02 0.886E+02 -.740E+01 -.374E+02 -.720E+01 0.310E+01 0.253E+01 0.780E-02 -.500E-02 -.443E-02
0.415E+02 0.536E+01 0.463E+02 -.445E+02 -.595E+01 -.538E+02 0.307E+01 0.637E+00 0.756E+01 0.381E-03 0.103E-02 -.780E-03
0.110E+02 -.323E+02 -.197E+02 -.108E+02 0.352E+02 0.215E+02 -.236E+00 -.290E+01 -.178E+01 0.548E-03 0.276E-03 0.217E-03
-.190E+02 0.172E+02 0.706E+00 0.205E+02 -.186E+02 0.197E+01 -.160E+01 0.137E+01 -.277E+01 -.859E-03 0.876E-03 -.374E-03
-.308E+01 -.779E+01 0.252E+02 0.179E+01 0.933E+01 -.279E+02 0.138E+01 -.152E+01 0.272E+01 0.229E-04 -.918E-03 0.421E-03
-----------------------------------------------------------------------------------------------
-.199E+02 -.303E+01 0.125E+02 0.124E-12 0.622E-13 0.426E-13 0.200E+02 0.302E+01 -.125E+02 -.393E-01 -.120E-01 0.671E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76231 4.52412 2.83899 -0.057148 -0.029953 0.045673
8.65666 3.82505 10.12451 -0.018293 -0.074380 0.066527
2.95004 2.29473 2.56534 0.182876 -0.038294 0.033596
3.78515 10.09457 4.40515 0.232042 0.112050 -0.067488
1.81291 6.88881 1.06292 0.144872 -0.011997 0.030519
6.03218 0.62732 8.53498 -0.192425 0.143316 -0.002898
0.26722 2.26053 3.57983 0.051822 -0.017637 -0.048575
3.75230 5.16476 2.55637 -0.005887 -0.107504 0.036473
9.86324 6.38994 9.24307 0.103077 0.098871 0.000850
1.19005 1.99383 6.61058 0.206966 0.058922 0.092580
6.05410 1.63810 4.20581 -0.203250 0.021898 -0.086443
5.08585 7.50783 4.21498 -0.207050 0.144397 -0.050659
6.52022 5.14195 1.35359 -0.138973 -0.083958 0.088009
1.87524 9.29444 6.77631 0.246656 0.044494 -0.153432
8.61784 -0.07517 3.64076 -0.144542 0.028554 0.015128
2.49076 6.90897 8.39388 0.071012 0.058056 -0.042679
7.26991 7.87859 8.12495 -0.110940 0.095950 0.083200
4.70615 0.59343 0.86737 0.156040 0.090665 0.245129
8.81709 1.55486 8.13568 -0.057570 0.014611 -0.036839
6.36078 3.88255 6.31467 -0.300020 -0.275601 0.046217
5.01910 6.40442 6.84294 -0.077624 -0.029329 -0.031544
9.22222 9.21924 6.58630 0.026761 0.015409 -0.037133
3.91297 2.57498 7.85360 0.014107 -0.010366 0.116741
7.87703 7.25505 2.82806 -0.056106 0.027652 0.072158
7.11813 4.37506 2.70316 0.040683 0.057187 0.020657
9.33669 4.02433 1.39024 0.038180 0.039823 -0.059565
9.43407 4.83239 9.12693 0.000754 -0.006856 -0.016336
8.85282 2.28047 9.60571 0.014327 0.059012 0.031132
3.57961 3.67460 3.20889 0.007407 0.061919 0.021635
1.36230 2.61590 2.42499 -0.069249 -0.058520 0.022099
1.54378 0.56848 7.32001 -0.060406 0.065707 -0.001115
3.01402 0.91507 3.42762 -0.011866 0.034370 0.020673
0.26748 6.74343 0.51802 -0.069833 -0.007742 -0.041802
7.21015 1.47879 7.74712 0.114602 0.048566 -0.031796
6.46016 9.25154 8.56074 0.109417 -0.148617 -0.040015
9.48017 3.53316 3.90442 -0.034402 -0.035920 0.011546
9.69378 0.95546 2.99286 0.012486 -0.008302 -0.000046
4.89658 5.09938 1.36653 0.087049 0.006437 -0.037794
2.30123 5.60843 1.96773 -0.060093 0.052234 -0.020307
0.91803 6.49519 8.18621 -0.098374 -0.003962 0.021620
2.82961 6.85379 9.97636 -0.041733 0.037214 -0.016615
2.57817 2.81183 6.90743 -0.046262 -0.026066 -0.045665
0.99844 1.96928 5.00661 -0.036763 -0.032222 -0.065908
4.97886 0.76585 5.10833 0.016371 -0.055619 0.003969
6.66500 2.82567 5.12109 0.041938 0.051276 0.093474
4.23956 6.24875 3.64588 0.010042 -0.059385 0.052415
4.44239 8.86136 3.56514 0.016656 -0.165729 0.017071
7.08117 4.31136 0.05770 0.012845 0.000629 -0.061407
7.15390 6.68400 1.43867 -0.020991 0.021101 -0.024577
2.72160 9.44158 5.41464 -0.155966 -0.038898 0.128603
0.47698 8.51806 6.46868 -0.153535 -0.053972 -0.053850
7.15620 0.60997 3.61059 0.150861 -0.055199 -0.073015
8.61714 8.72104 2.80215 -0.049177 -0.071026 -0.013392
2.68187 8.48535 7.93193 -0.052851 -0.051733 0.024926
3.55985 6.04334 7.50600 0.014473 0.064507 0.065557
6.10908 6.73864 8.01622 0.061037 0.052714 0.102754
8.54653 7.36163 9.03463 0.048972 -0.023597 0.038446
5.92240 1.11968 10.09143 0.025364 -0.038168 -0.019034
3.78060 1.93595 1.21184 -0.046041 0.049582 -0.066041
9.23029 10.18629 7.93479 0.026816 -0.079155 0.002303
9.91199 2.41747 7.22253 -0.027773 0.041228 -0.021636
7.77353 4.29219 6.98938 0.132128 0.076565 0.119340
5.61456 5.25906 5.84369 0.039785 0.020119 0.005087
3.41589 3.28291 9.23104 -0.102712 -0.045436 -0.096331
4.87036 7.67424 5.82734 0.006942 -0.040640 0.070558
7.98729 8.16547 6.67648 0.078456 0.009453 0.005817
9.02074 10.04378 5.21386 -0.016465 0.002577 -0.026268
4.51158 1.00345 7.95029 0.006574 -0.062313 -0.029088
5.23669 3.34121 7.35334 0.219518 0.227776 -0.143147
8.99718 6.10788 3.24514 -0.030259 -0.051753 -0.043665
6.67139 7.39761 3.91251 0.106693 -0.039019 -0.037238
3.80456 9.59312 0.27637 -0.114442 -0.103543 -0.196568
4.01217 3.30995 10.00095 -0.058986 -0.113975 0.017185
8.60938 3.90382 6.67167 -0.020584 -0.003447 0.015215
3.44711 9.54371 9.57927 0.019178 0.043721 0.036678
1.90427 8.12941 1.84313 0.008116 0.022015 0.008955
5.35613 0.06828 2.06071 -0.051094 0.050157 -0.089006
5.40938 2.23463 3.04561 0.095791 0.009104 -0.001598
-----------------------------------------------------------------------------------
total drift: 0.025270 -0.030558 -0.005576
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8243587340 eV
energy without entropy= -580.8651568881 energy(sigma->0) = -580.83795812
d Force = 0.2570120E-02[-0.104E-02, 0.618E-02] d Energy = 0.1897588E-02 0.673E-03
d Force = 0.1113285E+01[ 0.112E+01, 0.111E+01] d Ewald = 0.1113290E+01-0.512E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 1) ---------------------------------------
eigenvalue-minimisations : 3792
total energy-change (2. order) :-0.2372639E-02 (-0.2786405E-01)
number of electron 389.9999925 magnetization
augmentation part 27.8487265 magnetization
free energy = -0.580826736358E+03 energy without entropy= -0.580868622519E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.5224370E-03 (-0.6249236E-03)
number of electron 389.9999925 magnetization
augmentation part 27.8491551 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8530
0.8530
free energy = -0.580827258795E+03 energy without entropy= -0.580870176062E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3843528E-04 (-0.1658118E-04)
number of electron 389.9999925 magnetization
augmentation part 27.8487442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1798
1.1798 1.1798
free energy = -0.580827220359E+03 energy without entropy= -0.580870100257E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 4) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.1953874E-04 (-0.6862647E-05)
number of electron 389.9999925 magnetization
augmentation part 27.8489474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.0099 0.9492 0.7349
free energy = -0.580827200821E+03 energy without entropy= -0.580870385166E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 44( 5) ---------------------------------------
eigenvalue-minimisations : 3080
total energy-change (2. order) : 0.2540684E-05 (-0.2237797E-05)
number of electron 389.9999925 magnetization
augmentation part 27.8489474 magnetization
free energy = -0.580827198280E+03 energy without entropy= -0.580870490554E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8917 2 -87.8671 3 -87.7812 4 -87.7085 5 -87.2396
6 -87.9336 7 -87.9312 8 -87.8588 9 -87.9126 10 -88.1083
11 -87.2010 12 -87.7348 13 -87.9675 14 -87.7713 15 -87.9397
16 -87.8343 17 -88.0832 18 -86.8641 19 -88.3117 20 -87.4589
21 -87.7595 22 -87.8898 23 -87.5961 24 -88.1314 25 -73.5690
26 -73.6267 27 -73.5325 28 -73.9170 29 -73.6311 30 -73.5161
31 -73.7347 32 -73.6869 33 -73.5757 34 -73.7299 35 -73.7281
36 -73.9107 37 -73.7005 38 -73.8688 39 -73.5567 40 -73.6072
41 -73.4557 42 -73.6437 43 -73.8457 44 -73.4964 45 -73.6363
46 -73.7252 47 -73.4839 48 -73.6591 49 -73.7423 50 -73.7952
51 -73.6765 52 -73.6333 53 -73.9812 54 -73.8549 55 -73.7683
56 -73.7140 57 -73.7967 58 -73.2768 59 -73.5087 60 -73.8044
61 -74.0330 62 -73.2874 63 -73.3997 64 -73.1272 65 -73.5125
66 -73.6632 67 -73.8255 68 -73.4566 69 -73.3723 70 -73.7226
71 -73.7138 72 -73.0790 73 -37.1227 74 -37.4092 75 -37.1440
76 -33.4769 77 -33.3203 78 -33.5779
E-fermi : 0.3553 XC(G=0): -8.4243 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5385 2.00000
2 -19.3183 2.00000
3 -19.1234 2.00000
4 -19.0886 2.00000
5 -18.9662 2.00000
6 -18.9377 2.00000
7 -18.8416 2.00000
8 -18.7918 2.00000
9 -18.6700 2.00000
10 -18.6270 2.00000
11 -18.5973 2.00000
12 -18.5081 2.00000
13 -18.4320 2.00000
14 -18.2802 2.00000
15 -18.2716 2.00000
16 -18.1951 2.00000
17 -18.0472 2.00000
18 -17.9752 2.00000
19 -17.9274 2.00000
20 -17.8676 2.00000
21 -17.7791 2.00000
22 -17.7500 2.00000
23 -17.6622 2.00000
24 -17.6422 2.00000
25 -17.6371 2.00000
26 -17.5422 2.00000
27 -17.5176 2.00000
28 -17.5053 2.00000
29 -17.4865 2.00000
30 -17.4676 2.00000
31 -17.4497 2.00000
32 -17.4168 2.00000
33 -17.4065 2.00000
34 -17.3811 2.00000
35 -17.3686 2.00000
36 -17.3441 2.00000
37 -17.3318 2.00000
38 -17.3122 2.00000
39 -17.2857 2.00000
40 -17.2616 2.00000
41 -17.2548 2.00000
42 -17.2414 2.00000
43 -17.2213 2.00000
44 -17.2009 2.00000
45 -17.1725 2.00000
46 -17.1397 2.00000
47 -17.0526 2.00000
48 -16.9036 2.00000
49 -8.7723 2.00000
50 -8.6932 2.00000
51 -8.4871 2.00000
52 -8.4027 2.00000
53 -8.1142 2.00000
54 -7.9692 2.00000
55 -7.8970 2.00000
56 -7.7896 2.00000
57 -7.6079 2.00000
58 -7.4746 2.00000
59 -7.3602 2.00000
60 -7.1930 2.00000
61 -7.1331 2.00000
62 -6.9931 2.00000
63 -6.8105 2.00000
64 -6.7119 2.00000
65 -6.6587 2.00000
66 -6.5542 2.00000
67 -6.2857 2.00000
68 -6.2477 2.00000
69 -6.0562 2.00000
70 -5.9735 2.00000
71 -5.8482 2.00000
72 -5.6084 2.00000
73 -5.5574 2.00000
74 -5.5040 2.00000
75 -5.4753 2.00000
76 -5.4469 2.00000
77 -5.3856 2.00000
78 -5.3118 2.00000
79 -5.2662 2.00000
80 -5.2276 2.00000
81 -5.2002 2.00000
82 -5.1302 2.00000
83 -5.0976 2.00000
84 -5.0408 2.00000
85 -4.9647 2.00000
86 -4.9489 2.00000
87 -4.9336 2.00000
88 -4.9136 2.00000
89 -4.8250 2.00000
90 -4.8071 2.00000
91 -4.7839 2.00000
92 -4.7313 2.00000
93 -4.6672 2.00000
94 -4.6216 2.00000
95 -4.5842 2.00000
96 -4.4774 2.00000
97 -4.2708 2.00000
98 -4.0219 2.00000
99 -3.9151 2.00000
100 -3.7818 2.00000
101 -3.6949 2.00000
102 -3.5409 2.00000
103 -3.4354 2.00000
104 -3.3521 2.00000
105 -3.2859 2.00000
106 -3.2216 2.00000
107 -3.1224 2.00000
108 -3.0964 2.00000
109 -3.0697 2.00000
110 -3.0098 2.00000
111 -2.9758 2.00000
112 -2.8990 2.00000
113 -2.8519 2.00000
114 -2.7738 2.00000
115 -2.7346 2.00000
116 -2.6967 2.00000
117 -2.6834 2.00000
118 -2.6063 2.00000
119 -2.5458 2.00000
120 -2.5176 2.00000
121 -2.4806 2.00000
122 -2.4592 2.00000
123 -2.4219 2.00000
124 -2.4016 2.00000
125 -2.3676 2.00000
126 -2.2930 2.00000
127 -2.2756 2.00000
128 -2.2612 2.00000
129 -2.1815 2.00000
130 -2.1456 2.00000
131 -2.1234 2.00000
132 -2.0808 2.00000
133 -2.0246 2.00000
134 -1.9784 2.00000
135 -1.9344 2.00000
136 -1.8967 2.00000
137 -1.8768 2.00000
138 -1.8360 2.00000
139 -1.8136 2.00000
140 -1.7889 2.00000
141 -1.7584 2.00000
142 -1.7342 2.00000
143 -1.6765 2.00000
144 -1.6662 2.00000
145 -1.5929 2.00000
146 -1.5848 2.00000
147 -1.5421 2.00000
148 -1.4938 2.00000
149 -1.4688 2.00000
150 -1.4596 2.00000
151 -1.4442 2.00000
152 -1.4277 2.00000
153 -1.3820 2.00000
154 -1.3429 2.00000
155 -1.3145 2.00000
156 -1.2748 2.00000
157 -1.2445 2.00000
158 -1.2129 2.00000
159 -1.1887 2.00000
160 -1.1638 2.00000
161 -1.0977 2.00000
162 -1.0742 2.00000
163 -1.0288 2.00000
164 -1.0123 2.00000
165 -0.9964 2.00000
166 -0.9622 2.00000
167 -0.9391 2.00000
168 -0.8907 2.00000
169 -0.8556 2.00000
170 -0.8356 2.00000
171 -0.8251 2.00000
172 -0.7870 2.00000
173 -0.7663 2.00000
174 -0.7343 2.00000
175 -0.6972 2.00000
176 -0.6382 2.00000
177 -0.6096 2.00000
178 -0.5775 2.00000
179 -0.5517 2.00000
180 -0.5042 2.00000
181 -0.4790 2.00000
182 -0.4754 2.00000
183 -0.4409 2.00000
184 -0.4188 2.00000
185 -0.3789 2.00000
186 -0.3617 2.00000
187 -0.2976 2.00004
188 -0.2406 2.00021
189 -0.1608 2.00160
190 -0.1371 2.00274
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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
18.927 26.409 0.002 0.005 0.004 0.004 0.009 0.007
26.409 36.856 0.003 0.006 0.005 0.006 0.012 0.010
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0.007 0.010 -0.001 0.001 7.908 -0.002 0.001 14.755
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 486.74247 486.74247 486.74247
Ewald -3260.94824 -3758.87423 -4925.00630 -144.69659 -667.81265 -659.29324
Hartree 4114.70283 4001.95326 3198.74773 -73.18015 -679.20678 -413.95596
E(xc) -1812.14880 -1812.69751 -1812.50560 -0.15296 -0.14793 -0.08161
Local -6533.31869 -5970.66308 -3989.39409 210.89896 1368.01353 1067.71697
n-local -416.08273 -430.80523 -446.09255 -3.26334 10.19075 -5.61507
augment 209.85205 213.69899 214.41245 0.85000 -2.37280 0.39839
Kinetic 7185.14087 7250.73930 7268.33345 14.18162 -41.18858 11.76216
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.0602506 -19.9060345 -4.7624430 4.6375506 -12.5244547 0.9316382
in kB -39.2328673 -29.9678934 -7.1697045 6.9816830 -18.8551629 1.4025512
external PRESSURE = -25.4568217 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.994E+02 0.975E+02 -.919E+01 -.116E+03 -.117E+03 0.113E+00 0.163E+02 0.194E+02 0.905E+01 -.432E-03 -.124E-03 0.190E-02
0.387E+02 -.606E+02 -.502E+02 -.339E+02 0.659E+02 0.614E+02 -.455E+01 -.509E+01 -.114E+02 -.390E-02 -.314E-02 0.365E-02
-.229E+03 -.852E+02 -.136E+03 0.254E+03 0.939E+02 0.151E+03 -.255E+02 -.874E+01 -.158E+02 -.184E-02 0.239E-03 -.526E-03
-.671E+02 -.267E+02 -.214E+02 0.756E+02 0.275E+02 0.379E+02 -.844E+01 -.860E+00 -.166E+02 -.398E-02 0.434E-02 -.224E-02
0.102E+03 0.107E+03 -.806E+02 -.106E+03 -.131E+03 0.105E+03 0.423E+01 0.244E+02 -.245E+02 0.353E-02 0.375E-02 0.698E-03
-.326E+02 -.159E+02 -.562E+02 0.374E+02 0.161E+02 0.629E+02 -.484E+01 -.320E+00 -.666E+01 -.420E-03 -.955E-03 -.641E-03
-.815E+02 0.422E+01 0.349E+02 0.886E+02 -.731E+01 -.374E+02 -.720E+01 0.309E+01 0.253E+01 0.618E-03 -.893E-03 -.393E-03
0.414E+02 0.537E+01 0.463E+02 -.444E+02 -.597E+01 -.538E+02 0.307E+01 0.639E+00 0.755E+01 0.524E-03 0.743E-03 -.562E-03
0.110E+02 -.323E+02 -.197E+02 -.108E+02 0.352E+02 0.215E+02 -.234E+00 -.290E+01 -.178E+01 0.858E-03 0.380E-03 0.127E-03
-.190E+02 0.173E+02 0.695E+00 0.205E+02 -.186E+02 0.199E+01 -.160E+01 0.137E+01 -.277E+01 -.562E-03 0.204E-03 -.399E-04
-.308E+01 -.778E+01 0.251E+02 0.180E+01 0.931E+01 -.279E+02 0.138E+01 -.153E+01 0.272E+01 -.483E-03 -.778E-03 -.442E-03
-----------------------------------------------------------------------------------------------
-.201E+02 -.288E+01 0.126E+02 -.141E-12 0.746E-13 -.281E-12 0.201E+02 0.285E+01 -.125E+02 -.254E-01 -.877E-02 -.376E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76195 4.52383 2.83904 -0.057982 -0.039552 0.052126
8.65672 3.82513 10.12479 -0.018938 -0.064293 0.058761
2.95046 2.29451 2.56551 0.163785 -0.018711 0.028322
3.78553 10.09400 4.40393 0.214623 0.117477 -0.044939
1.81342 6.88929 1.06319 0.136733 -0.013330 0.035683
6.03217 0.62714 8.53469 -0.165816 0.147794 -0.008560
0.26745 2.25989 3.57964 0.042523 -0.009931 -0.053850
3.75227 5.16441 2.55656 -0.015192 -0.106165 0.028555
9.86373 6.39013 9.24349 0.099026 0.088448 -0.001460
1.19048 1.99399 6.61036 0.206704 0.060188 0.086415
6.05358 1.63847 4.20577 -0.181507 0.011453 -0.084004
5.08545 7.50737 4.21521 -0.189746 0.125928 -0.047172
6.51997 5.14138 1.35376 -0.129127 -0.090207 0.080251
1.87536 9.29453 6.77551 0.233319 0.043964 -0.142056
8.61754 -0.07523 3.64046 -0.137436 0.024504 0.013397
2.49085 6.90921 8.39423 0.066079 0.057553 -0.043368
7.27070 7.87880 8.12528 -0.109224 0.086477 0.086330
4.70588 0.59361 0.86713 0.141579 0.093034 0.218406
8.81754 1.55519 8.13569 -0.066896 0.024652 -0.044210
6.36073 3.88235 6.31514 -0.272454 -0.249102 0.062590
5.01952 6.40498 6.84359 -0.074317 -0.046206 -0.034801
9.22175 9.21961 6.58628 0.037346 0.009061 -0.052603
3.91320 2.57456 7.85410 0.016010 -0.002436 0.064199
7.87641 7.25466 2.82810 -0.046438 0.026050 0.063559
7.11782 4.37466 2.70351 0.037258 0.057197 0.016793
9.33638 4.02467 1.39034 0.043653 0.038265 -0.054301
9.43459 4.83243 9.12760 0.002244 -0.000360 -0.017546
8.85333 2.28124 9.60549 0.014240 0.040823 0.027920
3.57957 3.67432 3.20919 0.009341 0.063985 0.021566
1.36266 2.61549 2.42488 -0.072058 -0.056348 0.022552
1.54445 0.56869 7.32010 -0.061233 0.064541 -0.006101
3.01406 0.91542 3.42741 -0.000531 0.010106 0.029815
0.26815 6.74374 0.51810 -0.070344 -0.006064 -0.035798
7.21051 1.47900 7.74657 0.101285 0.040747 -0.019959
6.46067 9.25160 8.56075 0.106067 -0.140386 -0.038134
9.47942 3.53242 3.90418 -0.021717 -0.049195 0.011080
9.69514 0.95388 2.99278 0.009769 -0.000084 -0.000299
4.89665 5.09878 1.36662 0.070132 0.006629 -0.034096
2.30085 5.60871 1.96814 -0.044688 0.046540 -0.016735
0.91798 6.49544 8.18629 -0.086805 -0.003141 0.019844
2.82987 6.85423 9.97676 -0.037467 0.037149 -0.023013
2.57906 2.81214 6.90613 -0.041082 -0.033387 -0.035782
0.99902 1.96906 5.00603 -0.036303 -0.032159 -0.049830
4.97895 0.76512 5.10809 0.018882 -0.055671 -0.005540
6.66439 2.82543 5.12197 0.040122 0.040280 0.080418
4.23947 6.24778 3.64646 0.014778 -0.049014 0.055031
4.44198 8.86023 3.56464 0.015156 -0.154235 0.007179
7.08124 4.31096 0.05770 0.005609 0.003746 -0.055293
7.15328 6.68331 1.43846 -0.013547 0.029461 -0.014893
2.72176 9.44178 5.41418 -0.144630 -0.035651 0.114185
0.47673 8.51849 6.46775 -0.150607 -0.048459 -0.050517
7.15678 0.61142 3.60939 0.129721 -0.043216 -0.068060
8.61581 8.72109 2.80129 -0.046850 -0.071216 -0.008459
2.68126 8.48541 7.93178 -0.048895 -0.048075 0.022087
3.56017 6.04345 7.50684 0.019875 0.066289 0.062502
6.10950 6.73924 8.01695 0.054754 0.049865 0.098518
8.54721 7.36170 9.03508 0.040783 -0.016138 0.035495
5.92262 1.11985 10.09110 0.011693 -0.040077 -0.010414
3.78020 1.93659 1.21156 -0.029325 0.038123 -0.075676
9.23038 10.18687 7.93407 0.029585 -0.083214 0.013218
9.91206 2.41783 7.22197 -0.017760 0.037256 -0.020992
7.77339 4.29248 6.99085 0.127437 0.067429 0.109848
5.61547 5.25926 5.84400 0.024621 0.036202 0.013596
3.41446 3.28244 9.22998 -0.066636 -0.038462 -0.022558
4.86971 7.67434 5.82751 0.009661 -0.038521 0.066706
7.98746 8.16502 6.67652 0.081024 0.014021 0.005460
9.01967 10.04423 5.21380 -0.018032 -0.001627 -0.024901
4.51175 1.00311 7.94957 0.006974 -0.057270 -0.025125
5.23701 3.34222 7.35457 0.194144 0.204281 -0.127779
8.99654 6.10743 3.24595 -0.032152 -0.045134 -0.050261
6.67140 7.39741 3.91271 0.083838 -0.036704 -0.029167
3.80384 9.59362 0.27581 -0.110045 -0.095397 -0.200602
4.01074 3.30801 10.00151 -0.096247 -0.113155 -0.024270
8.60988 3.90485 6.67325 -0.027534 -0.001517 0.016018
3.44699 9.54383 9.57819 0.024202 0.044151 0.048619
1.90429 8.12980 1.84339 0.009524 0.023581 0.010013
5.35568 0.06837 2.06029 -0.046917 0.047854 -0.080128
5.40924 2.23547 3.04576 0.092379 0.008706 -0.003803
-----------------------------------------------------------------------------------
total drift: 0.017991 -0.038099 0.005516
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8271982799 eV
energy without entropy= -580.8704905540 energy(sigma->0) = -580.84162904
d Force = 0.2864423E-02[ 0.263E-02, 0.310E-02] d Energy = 0.2839546E-02 0.249E-04
d Force = 0.5666756E+00[ 0.568E+00, 0.565E+00] d Ewald = 0.5666762E+00-0.638E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.002840 1 .order -0.002864 -0.003099 -0.002630
(g-gl).g = 0.824E-01 g.g = 0.765E-01 gl.gl = 0.367E-01
g(Force) = 0.765E-01 g(Stress)= 0.000E+00 ortho =-0.365E-02
gamma = 2.24154
trial = 0.04535
opt step = 0.18141 (harmonic = 0.29933) maximal distance =0.00631366
next E = -580.834586 (d E = -0.01023)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.1749400E-02 (-0.2507937E+00)
number of electron 389.9999930 magnetization
augmentation part 27.8451308 magnetization
free energy = -0.580828950220E+03 energy without entropy= -0.580873594932E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 2) ---------------------------------------
eigenvalue-minimisations : 4368
total energy-change (2. order) :-0.4763896E-02 (-0.5427420E-02)
number of electron 389.9999930 magnetization
augmentation part 27.8469735 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8425
0.8425
free energy = -0.580833714117E+03 energy without entropy= -0.580880712860E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 3) ---------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.3484805E-03 (-0.1088353E-03)
number of electron 389.9999930 magnetization
augmentation part 27.8458193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
1.0420 1.5463
free energy = -0.580833365636E+03 energy without entropy= -0.580880655539E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 4) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2077251E-03 (-0.7744756E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8461027 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.0912 0.9583 0.6997
free energy = -0.580833157911E+03 energy without entropy= -0.580882309483E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 5) ---------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.2416381E-04 (-0.2959971E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8456742 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1403
2.1886 0.8235 0.8235 0.7255
free energy = -0.580833133747E+03 energy without entropy= -0.580882972961E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 6) ---------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.2175992E-04 (-0.8691458E-05)
number of electron 389.9999930 magnetization
augmentation part 27.8458107 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
2.3587 0.9682 0.9682 0.7174 0.7174
free energy = -0.580833111987E+03 energy without entropy= -0.580883653880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 7) ---------------------------------------
eigenvalue-minimisations : 3048
total energy-change (2. order) : 0.2136491E-04 (-0.1628965E-05)
number of electron 389.9999930 magnetization
augmentation part 27.8458543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2612
2.6533 1.3145 1.3145 0.6883 0.7983 0.7983
free energy = -0.580833090622E+03 energy without entropy= -0.580884373448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 8) ---------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) : 0.3440833E-04 (-0.5371039E-05)
number of electron 389.9999930 magnetization
augmentation part 27.8459187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2144
2.8326 1.5630 1.1496 0.8461 0.8461 0.6317 0.6317
free energy = -0.580833056214E+03 energy without entropy= -0.580885773406E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 9) ---------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.4054289E-04 (-0.1150371E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8460186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4220
3.2730 1.6809 1.5037 1.5037 1.0352 0.7434 0.8179 0.8179
free energy = -0.580833015671E+03 energy without entropy= -0.580887791190E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 10) ---------------------------------------
eigenvalue-minimisations : 5200
total energy-change (2. order) : 0.3071489E-04 (-0.1224998E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8459962 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8397
6.8828 2.3541 1.5487 1.5487 0.9290 0.9290 0.8045 0.8045 0.7559
free energy = -0.580832984956E+03 energy without entropy= -0.580889778369E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 11) ---------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.5432954E-04 (-0.1286485E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8461691 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8744
8.7252 2.3882 1.5078 1.5078 0.9570 0.9570 0.7840 0.7840 0.7402 0.3930
free energy = -0.580832930627E+03 energy without entropy= -0.580893034635E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 12) ---------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.5436646E-05 (-0.2320222E-04)
number of electron 389.9999930 magnetization
augmentation part 27.8461105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7335
8.8586 2.3837 1.5211 1.5211 0.9475 0.9475 0.7512 0.7512 0.7183 0.5807
0.0874
free energy = -0.580832936063E+03 energy without entropy= -0.580894140134E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 45( 13) ---------------------------------------
eigenvalue-minimisations : 2872
total energy-change (2. order) :-0.3385125E-05 (-0.1898305E-05)
number of electron 389.9999930 magnetization
augmentation part 27.8461105 magnetization
free energy = -0.580832939448E+03 energy without entropy= -0.580894044386E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201
(the norm of the test charge is 1.0000)
1 -87.8789 2 -87.8462 3 -87.7897 4 -87.7396 5 -87.2302
6 -87.9576 7 -87.9248 8 -87.8648 9 -87.8889 10 -88.1059
11 -87.2319 12 -87.7508 13 -87.9586 14 -87.7685 15 -87.9341
16 -87.8259 17 -88.0708 18 -86.9143 19 -88.3054 20 -87.4353
21 -87.7503 22 -87.8772 23 -87.6304 24 -88.1254 25 -73.5656
26 -73.6192 27 -73.4992 28 -73.9108 29 -73.6433 30 -73.5099
31 -73.7279 32 -73.7187 33 -73.5601 34 -73.7201 35 -73.7292
36 -73.8954 37 -73.6911 38 -73.8731 39 -73.5532 40 -73.5878
41 -73.4528 42 -73.6393 43 -73.8389 44 -73.5312 45 -73.6521
46 -73.7297 47 -73.5367 48 -73.6443 49 -73.7345 50 -73.8040
51 -73.6544 52 -73.6426 53 -73.9725 54 -73.8499 55 -73.7565
56 -73.6940 57 -73.7795 58 -73.3131 59 -73.5447 60 -73.8000
61 -74.0181 62 -73.1927 63 -73.3497 64 -73.2118 65 -73.5168
66 -73.6493 67 -73.8071 68 -73.5217 69 -73.4036 70 -73.7106
71 -73.7114 72 -73.0734 73 -37.1367 74 -37.3340 75 -37.1379
76 -33.4731 77 -33.4278 78 -33.6351
E-fermi : 0.2953 XC(G=0): -8.4246 alpha+bet : -8.9420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.5321 2.00000
2 -19.3107 2.00000
3 -19.1264 2.00000
4 -19.0833 2.00000
5 -18.9581 2.00000
6 -18.9351 2.00000
7 -18.8377 2.00000
8 -18.7859 2.00000
9 -18.6786 2.00000
10 -18.6209 2.00000
11 -18.6081 2.00000
12 -18.5029 2.00000
13 -18.4234 2.00000
14 -18.2848 2.00000
15 -18.2661 2.00000
16 -18.1949 2.00000
17 -18.0460 2.00000
18 -17.9705 2.00000
19 -17.9343 2.00000
20 -17.8635 2.00000
21 -17.7677 2.00000
22 -17.7478 2.00000
23 -17.6562 2.00000
24 -17.6359 2.00000
25 -17.6305 2.00000
26 -17.5337 2.00000
27 -17.5143 2.00000
28 -17.4997 2.00000
29 -17.4810 2.00000
30 -17.4711 2.00000
31 -17.4440 2.00000
32 -17.4176 2.00000
33 -17.3986 2.00000
34 -17.3811 2.00000
35 -17.3617 2.00000
36 -17.3391 2.00000
37 -17.3285 2.00000
38 -17.3066 2.00000
39 -17.2932 2.00000
40 -17.2554 2.00000
41 -17.2535 2.00000
42 -17.2351 2.00000
43 -17.2219 2.00000
44 -17.2082 2.00000
45 -17.1700 2.00000
46 -17.1403 2.00000
47 -17.0791 2.00000
48 -16.9286 2.00000
49 -8.7726 2.00000
50 -8.6898 2.00000
51 -8.4861 2.00000
52 -8.3974 2.00000
53 -8.1119 2.00000
54 -7.9661 2.00000
55 -7.8927 2.00000
56 -7.7866 2.00000
57 -7.6133 2.00000
58 -7.4711 2.00000
59 -7.3617 2.00000
60 -7.1917 2.00000
61 -7.1314 2.00000
62 -6.9934 2.00000
63 -6.8130 2.00000
64 -6.7100 2.00000
65 -6.6582 2.00000
66 -6.5474 2.00000
67 -6.2858 2.00000
68 -6.2407 2.00000
69 -6.0548 2.00000
70 -5.9714 2.00000
71 -5.8414 2.00000
72 -5.5990 2.00000
73 -5.5550 2.00000
74 -5.5073 2.00000
75 -5.4741 2.00000
76 -5.4411 2.00000
77 -5.3871 2.00000
78 -5.3080 2.00000
79 -5.2612 2.00000
80 -5.2292 2.00000
81 -5.1969 2.00000
82 -5.1300 2.00000
83 -5.0917 2.00000
84 -5.0400 2.00000
85 -4.9755 2.00000
86 -4.9587 2.00000
87 -4.9343 2.00000
88 -4.9077 2.00000
89 -4.8261 2.00000
90 -4.8047 2.00000
91 -4.7805 2.00000
92 -4.7282 2.00000
93 -4.6626 2.00000
94 -4.6211 2.00000
95 -4.5699 2.00000
96 -4.4853 2.00000
97 -4.2675 2.00000
98 -4.0430 2.00000
99 -3.9091 2.00000
100 -3.7751 2.00000
101 -3.6874 2.00000
102 -3.5399 2.00000
103 -3.4340 2.00000
104 -3.3622 2.00000
105 -3.2848 2.00000
106 -3.2178 2.00000
107 -3.1281 2.00000
108 -3.1067 2.00000
109 -3.0684 2.00000
110 -3.0058 2.00000
111 -2.9731 2.00000
112 -2.9014 2.00000
113 -2.8510 2.00000
114 -2.7735 2.00000
115 -2.7316 2.00000
116 -2.6945 2.00000
117 -2.6830 2.00000
118 -2.6012 2.00000
119 -2.5468 2.00000
120 -2.5163 2.00000
121 -2.4750 2.00000
122 -2.4635 2.00000
123 -2.4244 2.00000
124 -2.3968 2.00000
125 -2.3721 2.00000
126 -2.2954 2.00000
127 -2.2740 2.00000
128 -2.2587 2.00000
129 -2.1824 2.00000
130 -2.1434 2.00000
131 -2.1193 2.00000
132 -2.0808 2.00000
133 -2.0262 2.00000
134 -1.9778 2.00000
135 -1.9317 2.00000
136 -1.8989 2.00000
137 -1.8867 2.00000
138 -1.8378 2.00000
139 -1.8086 2.00000
140 -1.7860 2.00000
141 -1.7553 2.00000
142 -1.7291 2.00000
143 -1.6834 2.00000
144 -1.6609 2.00000
145 -1.5869 2.00000
146 -1.5838 2.00000
147 -1.5426 2.00000
148 -1.5038 2.00000
149 -1.4700 2.00000
150 -1.4583 2.00000
151 -1.4377 2.00000
152 -1.4166 2.00000
153 -1.3795 2.00000
154 -1.3448 2.00000
155 -1.3188 2.00000
156 -1.2754 2.00000
157 -1.2435 2.00000
158 -1.2132 2.00000
159 -1.1850 2.00000
160 -1.1621 2.00000
161 -1.0938 2.00000
162 -1.0680 2.00000
163 -1.0268 2.00000
164 -1.0114 2.00000
165 -0.9928 2.00000
166 -0.9591 2.00000
167 -0.9452 2.00000
168 -0.8890 2.00000
169 -0.8601 2.00000
170 -0.8482 2.00000
171 -0.8258 2.00000
172 -0.7837 2.00000
173 -0.7636 2.00000
174 -0.7306 2.00000
175 -0.6989 2.00000
176 -0.6345 2.00000
177 -0.6072 2.00000
178 -0.5795 2.00000
179 -0.5455 2.00000
180 -0.5067 2.00000
181 -0.4847 2.00000
182 -0.4716 2.00000
183 -0.4481 2.00000
184 -0.4169 2.00001
185 -0.3812 2.00002
186 -0.3694 2.00003
187 -0.2945 2.00025
188 -0.2413 2.00098
189 -0.1487 2.00737
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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
18.925 26.408 0.002 0.004 0.004 0.004 0.008 0.007
26.408 36.853 0.003 0.006 0.005 0.006 0.012 0.009
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0.007 0.009 -0.001 0.001 7.908 -0.002 0.001 14.754
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 486.74247 486.74247 486.74247
Ewald -3265.23107 -3760.81104 -4920.50437 -144.74148 -667.06501 -658.65259
Hartree 4114.30444 4000.03915 3199.58882 -72.33356 -678.76354 -412.81802
E(xc) -1812.09368 -1812.65304 -1812.45498 -0.15493 -0.15238 -0.07976
Local -6529.47472 -5966.65541 -3994.24396 209.84485 1366.68235 1065.61869
n-local -416.29568 -430.66229 -445.85288 -3.29319 10.25675 -5.66764
augment 209.89033 213.66060 214.36654 0.85637 -2.36911 0.42220
Kinetic 7185.67779 7250.31921 7267.44815 14.32243 -41.09288 11.96745
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -26.4801245 -20.0203612 -4.9102097 4.5004833 -12.5038075 0.7903189
in kB -39.8649740 -30.1400085 -7.3921624 6.7753326 -18.8240791 1.1897996
external PRESSURE = -25.7990483 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1064.24
direct lattice vectors reciprocal lattice vectors
10.209701390 0.000000000 0.000000000 0.097946058 0.000000000 0.000000000
0.000000000 10.209701390 0.000000000 0.000000000 0.097946058 0.000000000
0.000000000 0.000000000 10.209701390 0.000000000 0.000000000 0.097946058
length of vectors
10.209701390 10.209701390 10.209701390 0.097946058 0.097946058 0.097946058
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.990E+02 0.975E+02 -.902E+01 -.115E+03 -.117E+03 -.202E+00 0.163E+02 0.195E+02 0.920E+01 -.331E-02 0.979E-02 0.376E-02
0.390E+02 -.606E+02 -.508E+02 -.342E+02 0.660E+02 0.622E+02 -.462E+01 -.526E+01 -.115E+02 -.196E-01 -.149E-01 -.175E-02
-.229E+03 -.854E+02 -.136E+03 0.254E+03 0.941E+02 0.152E+03 -.254E+02 -.873E+01 -.159E+02 0.255E-02 -.137E-04 -.605E-02
-.669E+02 -.270E+02 -.216E+02 0.753E+02 0.278E+02 0.383E+02 -.846E+01 -.862E+00 -.166E+02 -.795E-02 0.653E-02 -.638E-02
0.102E+03 0.106E+03 -.806E+02 -.107E+03 -.131E+03 0.105E+03 0.447E+01 0.244E+02 -.245E+02 0.802E-02 0.104E-01 0.720E-02
-.321E+02 -.156E+02 -.559E+02 0.367E+02 0.158E+02 0.624E+02 -.475E+01 -.279E+00 -.659E+01 0.727E-03 -.145E-02 0.120E-02
-.815E+02 0.398E+01 0.349E+02 0.886E+02 -.702E+01 -.374E+02 -.718E+01 0.306E+01 0.251E+01 0.117E-02 -.184E-02 -.144E-02
0.411E+02 0.542E+01 0.462E+02 -.441E+02 -.603E+01 -.536E+02 0.304E+01 0.646E+00 0.753E+01 0.655E-03 0.185E-02 0.763E-03
0.111E+02 -.323E+02 -.197E+02 -.108E+02 0.352E+02 0.215E+02 -.228E+00 -.290E+01 -.178E+01 0.830E-03 0.916E-03 0.380E-03
-.190E+02 0.173E+02 0.679E+00 0.206E+02 -.186E+02 0.205E+01 -.160E+01 0.137E+01 -.276E+01 -.105E-02 0.179E-02 -.455E-04
-.311E+01 -.773E+01 0.251E+02 0.181E+01 0.928E+01 -.278E+02 0.137E+01 -.153E+01 0.272E+01 -.612E-03 -.147E-02 0.150E-03
-----------------------------------------------------------------------------------------------
-.204E+02 -.243E+01 0.128E+02 -.232E-12 -.703E-12 -.178E-13 0.204E+02 0.242E+01 -.128E+02 -.369E-01 -.122E-01 -.438E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
8.76088 4.52297 2.83920 -0.050145 -0.034222 0.074216
8.65691 3.82540 10.12564 -0.017130 -0.021184 0.019426
2.95171 2.29387 2.56604 0.089765 0.049851 0.021476
3.78668 10.09229 4.40025 0.140190 0.137110 0.031885
1.81496 6.89070 1.06401 0.106539 -0.014701 0.041001
6.03212 0.62662 8.53382 -0.048454 0.136699 -0.030200
0.26815 2.25795 3.57905 0.005125 0.013697 -0.068365
3.75218 5.16337 2.55714 -0.044697 -0.094087 0.004939
9.86521 6.39071 9.24473 0.085707 0.048685 -0.012006
1.19176 1.99448 6.60969 0.191961 0.063715 0.066896
6.05200 1.63958 4.20566 -0.098879 -0.020258 -0.056967
5.08426 7.50598 4.21588 -0.125530 0.043482 -0.021590
6.51920 5.13970 1.35427 -0.090485 -0.105468 0.057136
1.87572 9.29480 6.77311 0.175774 0.035092 -0.099833
8.61666 -0.07541 3.63959 -0.098348 0.005179 0.018554
2.49112 6.90992 8.39529 0.043603 0.049591 -0.043375
7.27306 7.87942 8.12626 -0.108939 0.045760 0.087963
4.70510 0.59414 0.86639 0.070678 0.099923 0.098394
8.81890 1.55620 8.13571 -0.083036 0.063270 -0.068685
6.36058 3.88177 6.31656 -0.114098 -0.106771 0.109556
5.02080 6.40668 6.84556 -0.040357 -0.123886 -0.066899
9.22036 9.22072 6.58620 0.062638 -0.013081 -0.099734
3.91389 2.57330 7.85561 0.009953 0.022736 -0.127917
7.87456 7.25349 2.82823 -0.018308 0.012328 0.037224
7.11689 4.37347 2.70457 0.022569 0.052323 0.006987
9.33544 4.02571 1.39065 0.057308 0.032314 -0.037166
9.43615 4.83256 9.12963 0.010743 0.020437 -0.013238
8.85488 2.28356 9.60481 0.013490 -0.017329 0.018699
3.57946 3.67351 3.21010 0.018346 0.061602 0.022370
1.36375 2.61427 2.42455 -0.073702 -0.052337 0.020862
1.54646 0.56931 7.32035 -0.055147 0.060667 -0.020810
3.01419 0.91646 3.42678 0.042083 -0.065414 0.054822
0.27016 6.74469 0.51837 -0.067897 0.001304 -0.016233
7.21158 1.47963 7.74494 0.044394 0.013884 0.017707
6.46223 9.25177 8.56078 0.090714 -0.105813 -0.030082
9.47716 3.53020 3.90345 0.012942 -0.094627 0.008081
9.69920 0.94912 2.99252 0.005800 0.018256 -0.001250
4.89686 5.09698 1.36687 0.016545 0.002118 -0.023717
2.29972 5.60955 1.96938 0.003120 0.025385 -0.002211
0.91782 6.49621 8.18654 -0.048058 0.001322 0.017768
2.83064 6.85553 9.97799 -0.022847 0.036943 -0.040268
2.58171 2.81308 6.90223 -0.018879 -0.056308 -0.004437
1.00074 1.96839 5.00431 -0.027774 -0.034901 -0.002314
4.97920 0.76293 5.10736 0.026218 -0.055405 -0.035437
6.66253 2.82469 5.12463 0.020510 -0.007428 0.031093
4.23920 6.24487 3.64819 0.029019 -0.015147 0.062033
4.44074 8.85683 3.56314 0.009292 -0.107233 -0.034846
7.08144 4.30973 0.05770 -0.019254 0.009127 -0.033431
7.15142 6.68124 1.43780 0.004374 0.053250 0.014791
2.72224 9.44237 5.41281 -0.103500 -0.023641 0.063412
0.47597 8.51979 6.46493 -0.137532 -0.026406 -0.042669
7.15851 0.61576 3.60577 0.054079 -0.001099 -0.063388
8.61183 8.72125 2.79868 -0.045805 -0.068582 0.004146
2.67943 8.48560 7.93132 -0.034086 -0.032902 0.013430
3.56113 6.04375 7.50934 0.034604 0.072563 0.058421
6.11078 6.74104 8.01915 0.035684 0.050816 0.088751
8.54926 7.36189 9.03643 0.015614 0.010130 0.028744
5.92326 1.12035 10.09012 -0.035573 -0.039956 0.027777
3.77901 1.93850 1.21073 0.030226 0.002890 -0.107715
9.23065 10.18860 7.93191 0.036317 -0.091156 0.044258
9.91228 2.41889 7.22027 0.017674 0.022597 -0.019581
7.77296 4.29336 6.99528 0.105579 0.006535 0.060485
5.61819 5.25989 5.84494 -0.040597 0.081270 0.054955
3.41018 3.28103 9.22681 0.025030 -0.015228 0.207060
4.86777 7.67462 5.82800 0.013321 -0.025204 0.048459
7.98796 8.16370 6.67661 0.087809 0.030922 0.008076
9.01647 10.04557 5.21362 -0.028657 -0.012487 -0.024106
4.51227 1.00210 7.94741 0.003045 -0.036995 -0.018831
5.23800 3.34523 7.35825 0.105455 0.111333 -0.056160
8.99462 6.10609 3.24836 -0.041198 -0.026491 -0.067251
6.67142 7.39683 3.91332 0.010187 -0.025202 -0.005628
3.80168 9.59511 0.27414 -0.088875 -0.053922 -0.199850
4.00645 3.30219 10.00320 -0.193332 -0.104979 -0.132970
8.61138 3.90794 6.67798 -0.073289 0.015625 0.030027
3.44665 9.54419 9.57495 0.043819 0.038997 0.087081
1.90433 8.13097 1.84418 0.014618 0.027230 0.013970
5.35434 0.06865 2.05901 -0.021212 0.032595 -0.031276
5.40883 2.23798 3.04621 0.073158 0.010299 -0.022499
-----------------------------------------------------------------------------------
total drift: 0.004341 -0.023639 0.021955
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -580.8329394484 eV
energy without entropy= -580.8940443864 energy(sigma->0) = -580.85330776
d Force = 0.5654508E-02[ 0.342E-02, 0.789E-02] d Energy = 0.5741168E-02-0.867E-04
d Force = 0.1717567E+01[ 0.173E+01, 0.170E+01] d Ewald = 0.1717580E+01-0.136E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 1) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) : 0.1808677E-01 (-0.1002901E+01)
number of electron 389.9999945 magnetization
augmentation part 27.8384603 magnetization
free energy = -0.580814849295E+03 energy without entropy= -0.580879626033E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 2) ---------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) :-0.1902845E-01 (-0.2181282E-01)
number of electron 389.9999945 magnetization
augmentation part 27.8437109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8242
0.8242
free energy = -0.580833877749E+03 energy without entropy= -0.580904123451E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 3) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.1505588E-02 (-0.5238695E-03)
number of electron 389.9999945 magnetization
augmentation part 27.8397758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0792
1.0792 1.0792
free energy = -0.580832372161E+03 energy without entropy= -0.580902650531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 46( 4) ---------------------------------------