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 2025.06.08 09:53:29
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 = Job_576_density\=2.185
PREC = Normal
ENCUT = 400.000
IBRION = 2
NSW = 800
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 0.82 1.11 0.75 0.77 0.32
NPAR = 4
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
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 B 06Sep2000
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 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 N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
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 = 22.11
optimisation between [QCUT,QGAM] = [ 10.17, 20.34] = [ 28.97,115.86] Ry
Optimized for a Real-space Cutoff 1.19 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.171 53.033 0.46E-03 0.34E-03 0.19E-06
0 7 10.171 34.740 0.46E-03 0.33E-03 0.19E-06
1 7 10.171 30.949 0.41E-03 0.76E-03 0.13E-06
1 7 10.171 19.518 0.38E-03 0.69E-03 0.12E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 2 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 3 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 5 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 6 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: Job_576_density=2.185
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 0.595 0.547 0.808- 34 1.40 36 1.70
2 0.230 0.095 0.321- 52 1.65 40 1.65
3 0.226 0.134 0.056- 52 1.65 45 1.67
4 0.357 0.344 0.945- 45 1.67 37 1.72
5 0.559 0.393 0.638- 34 1.42 51 1.66
6 0.610 0.795 0.156- 55 1.65 39 1.70
7 0.585 0.623 0.585- 34 1.40 53 1.66
8 0.407 0.041 0.813- 44 1.69 42 1.69
9 0.481 0.133 0.057- 42 1.67 48 1.70
10 0.826 0.762 0.324- 47 1.67 57 1.67
11 0.610 0.211 0.831- 51 1.68 42 1.74
12 0.528 0.128 0.605- 51 1.65 44 1.68
13 0.091 0.667 0.928- 56 1.70 49 1.75
14 0.120 0.256 0.853- 45 1.68 46 1.70
15 0.219 0.486 0.464- 35 1.42 43 1.65
16 0.441 0.462 0.400- 35 1.41 41 1.71
17 0.886 0.612 0.821- 33 1.41 56 1.73
18 0.100 0.748 0.159- 38 1.66 49 1.67
19 0.752 0.227 0.590- 50 1.65 51 1.71
20 0.886 0.372 0.881- 33 1.43 46 1.76
21 0.715 0.509 0.358- 57 1.72 41 1.75
22 0.500 0.773 0.392- 55 1.67 53 1.67
23 0.487 0.852 0.650- 44 1.66 53 1.68
24 0.974 0.893 0.517- 54 1.69 47 1.70
25 0.348 0.846 0.195- 55 1.67 38 1.69
26 0.542 0.008 0.278- 55 1.66 48 1.67
27 0.075 0.580 0.652- 43 1.69 56 1.69
28 0.988 0.364 0.494- 50 1.65 43 1.70
29 0.980 0.590 0.400- 43 1.65 57 1.70
30 0.313 0.273 0.486- 35 1.42 40 1.68
31 0.950 0.168 0.032- 46 1.69 58 1.73
32 0.822 0.457 0.669- 33 1.41 50 1.67
33 0.863 0.479 0.797- 32 1.41 17 1.41 20 1.43
34 0.582 0.523 0.676- 1 1.40 7 1.40 5 1.42
35 0.327 0.404 0.446- 16 1.41 15 1.42 30 1.42
36 0.536 0.669 0.901- 94 1.49 1 1.70 59 1.76 39 2.40
37 0.400 0.460 0.056- 4 1.72 59 1.74 66 1.76 67 1.88
38 0.219 0.771 0.263- 95 1.49 98 1.50 18 1.66 25 1.69
39 0.689 0.803 0.012- 6 1.70 60 1.81 68 1.91 36 2.40
40 0.239 0.129 0.476- 2 1.65 30 1.68 61 1.73 65 1.78
41 0.575 0.425 0.311- 16 1.71 21 1.75 63 1.76 67 1.88
42 0.530 0.086 0.911- 9 1.67 8 1.69 11 1.74 68 1.88
43 0.067 0.508 0.506- 29 1.65 15 1.65 27 1.69 28 1.70
44 0.436 0.004 0.657- 23 1.66 12 1.68 8 1.69 61 1.69
45 0.214 0.277 0.983- 4 1.67 3 1.67 14 1.68 70 1.89
46 0.962 0.220 0.877- 31 1.69 14 1.70 20 1.76 71 1.96
47 0.847 0.896 0.413- 10 1.67 24 1.70 72 1.87 69 1.93
48 0.572 0.142 0.193- 26 1.67 9 1.70 64 1.72 63 1.75
49 0.986 0.695 0.057- 18 1.67 13 1.75 60 1.78 73 1.90
50 0.880 0.322 0.604- 102 1.47 28 1.65 19 1.65 32 1.67
51 0.611 0.246 0.673- 12 1.65 5 1.66 11 1.68 19 1.71
52 0.144 0.094 0.187- 96 1.49 99 1.51 2 1.65 3 1.65
53 0.572 0.775 0.536- 7 1.66 22 1.67 23 1.68 72 1.87
54 0.022 0.978 0.647- 24 1.69 65 1.79 62 1.81 71 1.96
55 0.499 0.855 0.254- 6 1.65 26 1.66 22 1.67 25 1.67
56 0.032 0.678 0.775- 27 1.69 13 1.70 17 1.73 62 1.78
57 0.844 0.602 0.310- 10 1.67 29 1.70 21 1.72 73 1.90
58 0.872 0.174 0.180- 97 1.51 64 1.73 31 1.73 69 1.94
59 0.400 0.612 0.985- 74 1.04 37 1.74 36 1.76
60 0.863 0.809 0.025- 75 1.04 49 1.78 39 1.81
61 0.327 0.000 0.535- 76 1.04 44 1.69 40 1.73
62 0.078 0.840 0.740- 77 1.05 56 1.78 54 1.81
63 0.569 0.255 0.318- 78 1.04 48 1.75 41 1.76
64 0.718 0.163 0.116- 79 1.04 48 1.72 58 1.73
65 0.101 0.115 0.577- 80 1.05 40 1.78 54 1.79
66 0.275 0.436 0.170- 81 1.04 70 1.49 37 1.76
67 0.565 0.460 0.133- 100 1.12 101 1.12 37 1.88 41 1.88
68 0.657 0.957 0.915- 88 1.11 82 1.13 42 1.88 39 1.91
69 0.865 0.062 0.329- 89 1.13 83 1.13 47 1.93 58 1.94
70 0.152 0.402 0.101- 90 1.11 84 1.12 66 1.49 45 1.89
71 0.918 0.064 0.781- 91 1.12 85 1.12 46 1.96 54 1.96
72 0.711 0.891 0.532- 92 1.12 86 1.12 53 1.87 47 1.87
73 0.885 0.564 0.135- 87 1.11 93 1.12 49 1.90 57 1.90
74 0.312 0.653 0.956- 59 1.04
75 0.892 0.906 0.030- 60 1.04
76 0.279 0.913 0.522- 61 1.04
77 0.117 0.872 0.827- 62 1.05
78 0.521 0.220 0.400- 63 1.04
79 0.711 0.202 0.023- 64 1.04
80 0.108 0.187 0.647- 65 1.05
81 0.263 0.509 0.238- 66 1.04
82 0.665 0.921 0.813- 68 1.13
83 0.775 0.111 0.368- 69 1.13
84 0.110 0.484 0.045- 70 1.12
85 0.819 0.078 0.739- 71 1.12
86 0.754 0.891 0.631- 72 1.12
87 0.921 0.463 0.130- 73 1.11
88 0.745 0.016 0.932- 68 1.11
89 0.943 0.103 0.392- 69 1.13
90 0.078 0.367 0.171- 70 1.11
91 0.907 0.986 0.855- 71 1.12
92 0.658 0.985 0.524- 72 1.12
93 0.792 0.563 0.079- 73 1.12
94 0.473 0.774 0.825- 36 1.49
95 0.267 0.646 0.316- 38 1.49
96 0.080 0.967 0.166- 52 1.49
97 0.891 0.306 0.240- 58 1.51
98 0.166 0.852 0.371- 38 1.50
99 0.050 0.199 0.228- 52 1.51
100 0.635 0.391 0.087- 67 1.12
101 0.603 0.559 0.116- 67 1.12
102 0.969 0.266 0.699- 50 1.47
LATTYP: Found a simple cubic cell.
ALAT = 10.3490000000
Lattice vectors:
A1 = ( 10.3490000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.3490000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.3490000000)
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 : 1108.3965
direct lattice vectors reciprocal lattice vectors
10.349000000 0.000000000 0.000000000 0.096627693 0.000000000 0.000000000
0.000000000 10.349000000 0.000000000 0.000000000 0.096627693 0.000000000
0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
position of ions in fractional coordinates (direct lattice)
0.595259430 0.547099750 0.808477980
0.230130540 0.094591620 0.321155550
0.226036680 0.133601380 0.056489420
0.356759490 0.344215700 0.945028550
0.559329500 0.393166730 0.637537210
0.609654870 0.795278150 0.155777610
0.585236650 0.622531870 0.585264750
0.406746920 0.041328470 0.813065740
0.480571690 0.133099810 0.056872600
0.825681170 0.762257090 0.324076500
0.609795110 0.211475820 0.831214180
0.527632940 0.127756070 0.604719880
0.091182440 0.666704030 0.927501260
0.120140470 0.255672660 0.853275980
0.218840900 0.485672430 0.463640410
0.441031990 0.462037630 0.399810890
0.885648620 0.611549650 0.820605170
0.099587020 0.748093030 0.158914030
0.752432190 0.227370390 0.589689930
0.885732890 0.372491390 0.880672200
0.714660030 0.508514320 0.357819570
0.499705170 0.772769520 0.391925840
0.486614360 0.852109600 0.650006860
0.973586400 0.893336910 0.516670840
0.348171310 0.846162430 0.195381810
0.541545710 0.007810220 0.277931400
0.074815450 0.579577690 0.651821710
0.987651970 0.364349460 0.493733580
0.980275640 0.589882270 0.400228790
0.313413730 0.273031240 0.485811650
0.949827960 0.168353220 0.031535250
0.821597780 0.457099260 0.668917850
0.862943470 0.479350030 0.796708440
0.582235470 0.522835290 0.676392920
0.326953610 0.403791690 0.446250060
0.535541470 0.668889610 0.901231500
0.399753140 0.460178460 0.056278010
0.219382280 0.771244610 0.262594200
0.688508950 0.802933940 0.012229170
0.238983400 0.129334620 0.476475890
0.575461520 0.425339460 0.311029530
0.530135440 0.086479970 0.910600690
0.066651190 0.507968040 0.505746230
0.435687270 0.003982940 0.656908030
0.214483520 0.277321510 0.983102130
0.961742330 0.220300220 0.877119480
0.846856530 0.895803780 0.412709580
0.572103630 0.141534650 0.193123610
0.986462900 0.694636010 0.056961610
0.880242490 0.322001310 0.603763610
0.610678860 0.245794450 0.672684810
0.143655420 0.093974340 0.187403970
0.572490530 0.775118190 0.536196780
0.021586850 0.977975310 0.647434800
0.498677010 0.855388160 0.253553550
0.031840800 0.678276790 0.775106290
0.843933970 0.602127330 0.309938830
0.872187700 0.174070520 0.179657630
0.399574470 0.612371020 0.985404970
0.862672800 0.809407490 0.025435900
0.326750430 0.000129090 0.535199100
0.077681980 0.840000200 0.739770490
0.569131330 0.255149760 0.318383120
0.717946460 0.163465980 0.115666430
0.100705570 0.114601070 0.576942890
0.274953070 0.436243970 0.169500280
0.564652830 0.459640940 0.132530290
0.656939310 0.956606940 0.915437530
0.864600600 0.061657840 0.328998130
0.152462160 0.402107440 0.101407310
0.917786260 0.063816060 0.780640580
0.711158150 0.890784580 0.531924490
0.884594820 0.563954060 0.135294420
0.312342930 0.653154730 0.955787040
0.892383200 0.905584240 0.029781060
0.279093590 0.912645270 0.521889100
0.117429440 0.872042510 0.827094870
0.521258690 0.220068700 0.399829820
0.711045440 0.201696350 0.023205130
0.108042690 0.186726700 0.647283420
0.262876540 0.509142860 0.237584060
0.665245540 0.920964050 0.813010100
0.774716050 0.110608310 0.368203850
0.110257840 0.484015500 0.044882480
0.819165490 0.078217040 0.739357700
0.754316520 0.890736380 0.631226470
0.921272910 0.463320170 0.129776430
0.745205440 0.015515560 0.932117120
0.942954980 0.103167240 0.392068390
0.077916650 0.367486700 0.170934900
0.906598220 0.986463970 0.854865520
0.658091090 0.984793900 0.524032320
0.792387180 0.562890720 0.078529730
0.473135870 0.773605450 0.825054940
0.267259870 0.646217250 0.315844710
0.079556820 0.966521640 0.166228630
0.891208480 0.306192470 0.239501330
0.166495760 0.851617540 0.371426780
0.050258470 0.198692070 0.227900180
0.634671270 0.391119150 0.086667190
0.602652480 0.559489080 0.115565180
0.969288740 0.265918660 0.699085020
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
79 79
80 80
81 81
82 82
83 83
84 84
85 85
86 86
87 87
88 88
89 89
90 90
91 91
92 92
93 93
94 94
95 95
96 96
97 97
98 98
99 99
100 100
101 101
102 102
----------------------------------------------------------------------------------------
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)
0.048313847 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.048313847 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.048313847 0.000000000 0.000000000 0.500000000
Length of vectors
0.048313847 0.048313847 0.048313847
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
0.048314 0.000000 0.000000 1.000000
0.000000 0.048314 0.000000 1.000000
0.000000 0.000000 0.048314 1.000000
0.048314 0.048314 0.000000 1.000000
0.000000 0.048314 0.048314 1.000000
0.048314 0.000000 0.048314 1.000000
0.048314 0.048314 0.048314 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 248
number of dos NEDOS = 301 number of ions NIONS = 102
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 157464
max r-space proj IRMAX = 2715 max aug-charges IRDMAX= 4949
dimension x,y,z NGX = 54 NGY = 54 NGZ = 54
dimension x,y,z NGXF= 108 NGYF= 108 NGZF= 108
support grid NGXF= 108 NGYF= 108 NGZF= 108
ions per type = 32 3 23 8 7 29
NGX,Y,Z is equivalent to a cutoff of 8.67, 8.67, 8.67 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.35, 17.35, 17.35 a.u.
SYSTEM = Job_576_density=2.185
POSCAR = Job_576_density=2.185
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. 16.88 16.88 16.88*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050 -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= -0.245E-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 = 16.00 10.81 28.09 14.00 12.01 1.00
Ionic Valenz
ZVAL = 6.00 3.00 4.00 5.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 0.82 1.11 0.75 0.77 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 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 = 0.10E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 10.87 73.33
Fermi-wavevector in a.u.,A,eV,Ry = 1.155752 2.184055 18.174154 1.335763
Thomas-Fermi vector in A = 2.292378
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 53
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 : 1108.40
direct lattice vectors reciprocal lattice vectors
10.349000000 0.000000000 0.000000000 0.096627693 0.000000000 0.000000000
0.000000000 10.349000000 0.000000000 0.000000000 0.096627693 0.000000000
0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04831385 0.00000000 0.00000000 0.125
0.00000000 0.04831385 0.00000000 0.125
0.00000000 0.00000000 0.04831385 0.125
0.04831385 0.04831385 0.00000000 0.125
0.00000000 0.04831385 0.04831385 0.125
0.04831385 0.00000000 0.04831385 0.125
0.04831385 0.04831385 0.04831385 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)
0.59525943 0.54709975 0.80847798
0.23013054 0.09459162 0.32115555
0.22603668 0.13360138 0.05648942
0.35675949 0.34421570 0.94502855
0.55932950 0.39316673 0.63753721
0.60965487 0.79527815 0.15577761
0.58523665 0.62253187 0.58526475
0.40674692 0.04132847 0.81306574
0.48057169 0.13309981 0.05687260
0.82568117 0.76225709 0.32407650
0.60979511 0.21147582 0.83121418
0.52763294 0.12775607 0.60471988
0.09118244 0.66670403 0.92750126
0.12014047 0.25567266 0.85327598
0.21884090 0.48567243 0.46364041
0.44103199 0.46203763 0.39981089
0.88564862 0.61154965 0.82060517
0.09958702 0.74809303 0.15891403
0.75243219 0.22737039 0.58968993
0.88573289 0.37249139 0.88067220
0.71466003 0.50851432 0.35781957
0.49970517 0.77276952 0.39192584
0.48661436 0.85210960 0.65000686
0.97358640 0.89333691 0.51667084
0.34817131 0.84616243 0.19538181
0.54154571 0.00781022 0.27793140
0.07481545 0.57957769 0.65182171
0.98765197 0.36434946 0.49373358
0.98027564 0.58988227 0.40022879
0.31341373 0.27303124 0.48581165
0.94982796 0.16835322 0.03153525
0.82159778 0.45709926 0.66891785
0.86294347 0.47935003 0.79670844
0.58223547 0.52283529 0.67639292
0.32695361 0.40379169 0.44625006
0.53554147 0.66888961 0.90123150
0.39975314 0.46017846 0.05627801
0.21938228 0.77124461 0.26259420
0.68850895 0.80293394 0.01222917
0.23898340 0.12933462 0.47647589
0.57546152 0.42533946 0.31102953
0.53013544 0.08647997 0.91060069
0.06665119 0.50796804 0.50574623
0.43568727 0.00398294 0.65690803
0.21448352 0.27732151 0.98310213
0.96174233 0.22030022 0.87711948
0.84685653 0.89580378 0.41270958
0.57210363 0.14153465 0.19312361
0.98646290 0.69463601 0.05696161
0.88024249 0.32200131 0.60376361
0.61067886 0.24579445 0.67268481
0.14365542 0.09397434 0.18740397
0.57249053 0.77511819 0.53619678
0.02158685 0.97797531 0.64743480
0.49867701 0.85538816 0.25355355
0.03184080 0.67827679 0.77510629
0.84393397 0.60212733 0.30993883
0.87218770 0.17407052 0.17965763
0.39957447 0.61237102 0.98540497
0.86267280 0.80940749 0.02543590
0.32675043 0.00012909 0.53519910
0.07768198 0.84000020 0.73977049
0.56913133 0.25514976 0.31838312
0.71794646 0.16346598 0.11566643
0.10070557 0.11460107 0.57694289
0.27495307 0.43624397 0.16950028
0.56465283 0.45964094 0.13253029
0.65693931 0.95660694 0.91543753
0.86460060 0.06165784 0.32899813
0.15246216 0.40210744 0.10140731
0.91778626 0.06381606 0.78064058
0.71115815 0.89078458 0.53192449
0.88459482 0.56395406 0.13529442
0.31234293 0.65315473 0.95578704
0.89238320 0.90558424 0.02978106
0.27909359 0.91264527 0.52188910
0.11742944 0.87204251 0.82709487
0.52125869 0.22006870 0.39982982
0.71104544 0.20169635 0.02320513
0.10804269 0.18672670 0.64728342
0.26287654 0.50914286 0.23758406
0.66524554 0.92096405 0.81301010
0.77471605 0.11060831 0.36820385
0.11025784 0.48401550 0.04488248
0.81916549 0.07821704 0.73935770
0.75431652 0.89073638 0.63122647
0.92127291 0.46332017 0.12977643
0.74520544 0.01551556 0.93211712
0.94295498 0.10316724 0.39206839
0.07791665 0.36748670 0.17093490
0.90659822 0.98646397 0.85486552
0.65809109 0.98479390 0.52403232
0.79238718 0.56289072 0.07852973
0.47313587 0.77360545 0.82505494
0.26725987 0.64621725 0.31584471
0.07955682 0.96652164 0.16622863
0.89120848 0.30619247 0.23950133
0.16649576 0.85161754 0.37142678
0.05025847 0.19869207 0.22790018
0.63467127 0.39111915 0.08666719
0.60265248 0.55948908 0.11556518
0.96928874 0.26591866 0.69908502
position of ions in cartesian coordinates (Angst):
6.16033984 5.66193531 8.36693862
2.38162096 0.97892868 3.32363879
2.33925360 1.38264068 0.58460901
3.69210396 3.56228828 9.78010046
5.78850100 4.06888249 6.59787259
6.30931825 8.23033357 1.61214249
6.05661409 6.44258232 6.05690490
4.20942388 0.42770834 8.41441734
4.97343642 1.37744993 0.58857454
8.54497443 7.88859862 3.35386770
6.31076959 2.18856326 8.60223555
5.46047330 1.32214757 6.25824604
0.94364707 6.89972001 9.59871054
1.24333372 2.64595636 8.83055312
2.26478447 5.02622398 4.79821460
4.56424006 4.78162743 4.13764290
9.16557757 6.32892733 8.49244290
1.03062607 7.74201477 1.64460130
7.78692073 2.35305617 6.10270109
9.16644968 3.85491340 9.11407660
7.39601665 5.26261470 3.70307473
5.17144880 7.99739176 4.05604052
5.03597201 8.81848225 6.72692099
10.07564565 9.24514368 5.34702652
3.60322489 8.75693499 2.02200635
5.60445655 0.08082797 2.87631206
0.77426509 5.99804951 6.74570288
10.22121024 3.77065256 5.10964882
10.14487260 6.10469161 4.14196775
3.24351869 2.82560030 5.02766477
9.82976956 1.74228747 0.32635830
8.50271543 4.73052024 6.92263083
8.93060197 4.96079346 8.24513565
6.02555488 5.41082242 6.99999033
3.38364291 4.17884020 4.61824187
5.54231867 6.92233857 9.32684479
4.13704525 4.76238688 0.58242113
2.27038722 7.98161047 2.71758738
7.12537912 8.30956335 0.12655968
2.47323921 1.33848398 4.93104899
5.95545127 4.40183807 3.21884461
5.48637167 0.89498121 9.42380654
0.68977317 5.25696125 5.23396773
4.50892756 0.04121945 6.79834120
2.21968995 2.87000031 10.17412394
9.95307137 2.27988698 9.07730950
8.76411823 9.27067332 4.27113144
5.92070047 1.46474209 1.99863624
10.20890455 7.18878807 0.58949570
9.10962953 3.33239156 6.24834960
6.31991552 2.54372676 6.96161510
1.48668994 0.97254044 1.93944369
5.92470449 8.02169815 5.54910048
0.22340231 10.12106648 6.70030275
5.16080838 8.85241207 2.62402569
0.32952044 7.01948650 8.02157500
8.73387266 6.23141574 3.20755695
9.02627051 1.80145581 1.85927681
4.13519619 6.33742769 10.19795603
8.92780081 8.37655811 0.26323613
3.38154020 0.00133595 5.53877549
0.80393081 8.69316207 7.65588480
5.88994013 2.64054487 3.29494691
7.43002791 1.69170943 1.19703188
1.04220194 1.18600647 5.97078197
2.84548932 4.51468885 1.75415840
5.84359214 4.75682409 1.37155597
6.79866492 9.89992522 9.47386300
8.94775161 0.63809699 3.40480165
1.57783089 4.16140990 1.04946425
9.49817000 0.66043240 8.07884936
7.35977569 9.21872962 5.50488655
9.15467179 5.83636057 1.40016195
3.23243698 6.75949830 9.89144008
9.23527374 9.37189130 0.30820419
2.88833956 9.44496590 5.40103030
1.21527727 9.02476794 8.55960481
5.39450618 2.27749098 4.13783881
7.35860926 2.08735553 0.24014989
1.11813380 1.93243462 6.69873611
2.72050931 5.26911946 2.45875744
6.88462609 9.53105695 8.41384152
8.01753640 1.14468540 3.81054164
1.14105839 5.00907641 0.46448879
8.47754366 0.80946815 7.65161284
7.80642167 9.21823080 6.53256274
9.53425335 4.79490044 1.34305627
7.71213110 0.16057053 9.64648007
9.75864109 1.06767777 4.05751577
0.80635941 3.80311986 1.76900528
9.38238498 10.20891563 8.84700327
6.81058469 10.19163207 5.42321048
8.20041493 5.82535606 0.81270418
4.89648312 8.00604280 8.53849357
2.76587239 6.68770232 3.26867690
0.82333353 10.00253245 1.72030009
9.22311656 3.16878587 2.47859926
1.72306462 8.81338992 3.84389575
0.52012491 2.05626423 2.35853896
6.56821297 4.04769208 0.89691875
6.23685052 5.79015249 1.19598405
10.03116917 2.75199221 7.23483087
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 20005
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 20138
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 20138
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 20138
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 20160
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 20160
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 20160
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 20336
maximum and minimum number of plane-waves per node : 20336 20005
maximum number of plane-waves: 20336
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 256988. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 13590. kBytes
fftplans : 11412. kBytes
grid : 34478. kBytes
one-center: 313. kBytes
wavefun : 167195. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =108 NGY =108 NGZ =108)
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 2598
Maximum index for augmentation-charges 1172 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.171
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.1980576E+04 (-0.1675976E+05)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -7313.86442865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1027.90805390
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = -0.00298910
eigenvalues EBANDS = -396.32239312
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1980.57569514 eV
energy without entropy = 1980.57868424 energy(sigma->0) = 1980.57669151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.2515510E+04 (-0.2444360E+04)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -7313.86442865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1027.90805390
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01276329
eigenvalues EBANDS = -2911.84799511
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -534.93415446 eV
energy without entropy = -534.94691775 energy(sigma->0) = -534.93840889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.2056269E+03 (-0.2041525E+03)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -7313.86442865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1027.90805390
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01161847
eigenvalues EBANDS = -3117.47371551
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -740.56101969 eV
energy without entropy = -740.57263815 energy(sigma->0) = -740.56489251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) :-0.4534856E+01 (-0.4514998E+01)
number of electron 390.0000000 magnetization
augmentation part 390.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -7313.86442865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1027.90805390
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01160583
eigenvalues EBANDS = -3122.00855921
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.09587602 eV
energy without entropy = -745.10748186 energy(sigma->0) = -745.09974463
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.1302740E+00 (-0.1300614E+00)
number of electron 390.0000018 magnetization
augmentation part 25.6529847 magnetization
Broyden mixing:
rms(total) = 0.60956E+01 rms(broyden)= 0.60911E+01
rms(prec ) = 0.75422E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -7313.86442865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1027.90805390
PAW double counting = 15707.93322135 -15372.05040998
entropy T*S EENTRO = 0.01160580
eigenvalues EBANDS = -3122.13883317
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -745.22615001 eV
energy without entropy = -745.23775581 energy(sigma->0) = -745.23001861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) : 0.7590701E+02 (-0.3051330E+02)
number of electron 390.0000017 magnetization
augmentation part 20.0264366 magnetization
Broyden mixing:
rms(total) = 0.28752E+01 rms(broyden)= 0.28735E+01
rms(prec ) = 0.30901E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0814
1.0814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8062.21210369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1078.82052504
PAW double counting = 26076.46657130 -25752.37211327
entropy T*S EENTRO = 0.02861863
eigenvalues EBANDS = -2337.02527725
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -669.31913850 eV
energy without entropy = -669.34775713 energy(sigma->0) = -669.32867804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) : 0.1548628E+01 (-0.1274167E+01)
number of electron 390.0000017 magnetization
augmentation part 19.7197267 magnetization
Broyden mixing:
rms(total) = 0.13047E+01 rms(broyden)= 0.13046E+01
rms(prec ) = 0.14509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2334
1.2334 1.2334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8150.85796197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1086.00541438
PAW double counting = 36179.71727916 -35855.57930562
entropy T*S EENTRO = 0.02311017
eigenvalues EBANDS = -2254.05368690
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.77051004 eV
energy without entropy = -667.79362021 energy(sigma->0) = -667.77821343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.5424988E+00 (-0.1898761E+00)
number of electron 390.0000017 magnetization
augmentation part 19.8442108 magnetization
Broyden mixing:
rms(total) = 0.52281E+00 rms(broyden)= 0.52278E+00
rms(prec ) = 0.59617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4795
2.3207 1.0589 1.0589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8200.57490349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1090.30240112
PAW double counting = 41666.03494926 -41342.35190958
entropy T*S EENTRO = 0.01946803
eigenvalues EBANDS = -2207.63265731
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.22801123 eV
energy without entropy = -667.24747927 energy(sigma->0) = -667.23450058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.4002302E-01 (-0.3711449E-01)
number of electron 390.0000017 magnetization
augmentation part 19.7706896 magnetization
Broyden mixing:
rms(total) = 0.98764E-01 rms(broyden)= 0.98718E-01
rms(prec ) = 0.12457E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4213
2.3503 0.9995 0.9995 1.3361
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8255.79611472
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1094.64810134
PAW double counting = 45263.32956594 -44940.23051714
entropy T*S EENTRO = 0.01376420
eigenvalues EBANDS = -2156.12742858
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.18798821 eV
energy without entropy = -667.20175241 energy(sigma->0) = -667.19257628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) :-0.1683151E-01 (-0.7320702E-02)
number of electron 390.0000017 magnetization
augmentation part 19.7735395 magnetization
Broyden mixing:
rms(total) = 0.64208E-01 rms(broyden)= 0.64189E-01
rms(prec ) = 0.79067E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
2.3359 1.6032 1.0114 1.0114 0.9473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8261.48129519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.02063189
PAW double counting = 45293.13885178 -44970.01579156
entropy T*S EENTRO = 0.01235581
eigenvalues EBANDS = -2150.85421319
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.20481972 eV
energy without entropy = -667.21717553 energy(sigma->0) = -667.20893833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.5047308E-02 (-0.1738165E-02)
number of electron 390.0000017 magnetization
augmentation part 19.7786252 magnetization
Broyden mixing:
rms(total) = 0.29355E-01 rms(broyden)= 0.29343E-01
rms(prec ) = 0.40985E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4402
2.3861 2.1805 1.0348 1.0348 1.0026 1.0026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8264.23343362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.17241500
PAW double counting = 45164.54761686 -44841.40572325
entropy T*S EENTRO = 0.01219507
eigenvalues EBANDS = -2148.27757782
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.20986703 eV
energy without entropy = -667.22206210 energy(sigma->0) = -667.21393205
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) :-0.1686325E-02 (-0.3821016E-03)
number of electron 390.0000017 magnetization
augmentation part 19.7773787 magnetization
Broyden mixing:
rms(total) = 0.10438E-01 rms(broyden)= 0.10433E-01
rms(prec ) = 0.18806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4871
2.7534 2.4581 1.0814 1.0814 1.0329 1.0012 1.0012
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8267.02500975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.33404543
PAW double counting = 45095.29298055 -44772.13949622
entropy T*S EENTRO = 0.01202588
eigenvalues EBANDS = -2145.66073998
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21155335 eV
energy without entropy = -667.22357923 energy(sigma->0) = -667.21556198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5112
total energy-change (2. order) : 0.5662844E-04 (-0.2517781E-03)
number of electron 390.0000017 magnetization
augmentation part 19.7774991 magnetization
Broyden mixing:
rms(total) = 0.61547E-02 rms(broyden)= 0.61491E-02
rms(prec ) = 0.92509E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4562
2.7240 2.4121 1.3452 1.0146 1.0217 1.0217 1.0552 1.0552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8268.25919451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.39555967
PAW double counting = 45037.52168600 -44714.35474297
entropy T*S EENTRO = 0.01193399
eigenvalues EBANDS = -2144.50137964
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21149672 eV
energy without entropy = -667.22343071 energy(sigma->0) = -667.21547472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.8830684E-06 (-0.1168668E-03)
number of electron 390.0000017 magnetization
augmentation part 19.7784267 magnetization
Broyden mixing:
rms(total) = 0.51192E-02 rms(broyden)= 0.51149E-02
rms(prec ) = 0.69833E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4178
2.7437 2.4322 1.4583 1.0780 0.8998 1.0556 1.0556 1.0184 1.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8268.39252522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.40345564
PAW double counting = 45054.83985215 -44731.67299442
entropy T*S EENTRO = 0.01191737
eigenvalues EBANDS = -2144.37584209
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21149584 eV
energy without entropy = -667.22341321 energy(sigma->0) = -667.21546830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.6591346E-04 (-0.1137536E-04)
number of electron 390.0000017 magnetization
augmentation part 19.7778525 magnetization
Broyden mixing:
rms(total) = 0.26933E-02 rms(broyden)= 0.26927E-02
rms(prec ) = 0.39131E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5352
3.1605 2.5138 2.4055 1.0821 1.0821 1.1194 0.9763 0.9763 1.0180 1.0180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8268.59734141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.41339914
PAW double counting = 45057.34767962 -44734.18155087
entropy T*S EENTRO = 0.01191226
eigenvalues EBANDS = -2144.18016940
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21142993 eV
energy without entropy = -667.22334219 energy(sigma->0) = -667.21540068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.3206874E-04 (-0.8337621E-05)
number of electron 390.0000017 magnetization
augmentation part 19.7775707 magnetization
Broyden mixing:
rms(total) = 0.10094E-02 rms(broyden)= 0.10069E-02
rms(prec ) = 0.14798E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5318
3.4910 2.5876 2.3772 1.0266 1.0266 1.2357 0.9036 1.0477 1.0477 1.0530
1.0530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8268.70807468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.41692092
PAW double counting = 45061.17262899 -44738.00691070
entropy T*S EENTRO = 0.01190417
eigenvalues EBANDS = -2144.07250729
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21139786 eV
energy without entropy = -667.22330203 energy(sigma->0) = -667.21536592
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.4680987E-07 (-0.3363418E-05)
number of electron 390.0000017 magnetization
augmentation part 19.7775707 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 489.17204979
Ewald energy TEWEN = -12086.20767571
-Hartree energ DENC = -8268.69607273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1095.41504197
PAW double counting = 45061.21910413 -44738.05328128
entropy T*S EENTRO = 0.01190160
eigenvalues EBANDS = -2144.08273234
atomic energy EATOM = 19924.01026666
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -667.21139791 eV
energy without entropy = -667.22329951 energy(sigma->0) = -667.21536511
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.0545 2 -73.1498 3 -72.9724 4 -72.6832 5 -73.4087
6 -72.9159 7 -73.2574 8 -73.2342 9 -72.9028 10 -72.8992
11 -73.2542 12 -73.3528 13 -72.9842 14 -73.1823 15 -73.5104
16 -73.0410 17 -73.2432 18 -73.0112 19 -73.7277 20 -73.4371
21 -73.0358 22 -73.1143 23 -72.9873 24 -72.8232 25 -73.0025
26 -73.0320 27 -73.5738 28 -73.5931 29 -73.2117 30 -73.4293
31 -73.0538 32 -73.5506 33 -31.6303 34 -31.4402 35 -31.6690
36 -86.0696 37 -86.2537 38 -86.6254 39 -86.6197 40 -87.3069
41 -87.2463 42 -87.3558 43 -88.0820 44 -87.2863 45 -86.8521
46 -87.7072 47 -86.7743 48 -86.9908 49 -87.1330 50 -87.6201
51 -87.9485 52 -86.7866 53 -87.1931 54 -87.1245 55 -87.4491
56 -87.9588 57 -87.4697 58 -86.5949 59 -64.9371 60 -65.4385
61 -65.2852 62 -65.7124 63 -65.2788 64 -65.0609 65 -65.4974
66 -65.2081 67 -50.6896 68 -50.6724 69 -50.8525 70 -51.2435
71 -50.9885 72 -50.5502 73 -50.7961 74 -35.5068 75 -36.0999
76 -36.1771 77 -36.1497 78 -35.7226 79 -36.0890 80 -36.1181
81 -35.4836 82 -34.6543 83 -34.5875 84 -34.1324 85 -34.7787
86 -34.6405 87 -34.5172 88 -34.6188 89 -34.4606 90 -34.3131
91 -34.5902 92 -34.5278 93 -34.6539 94 -32.6840 95 -33.1338
96 -33.5129 97 -32.9401 98 -33.0702 99 -33.8956 100 -34.6096
101 -34.6060 102 -34.4878
E-fermi : 2.3162 XC(G=0): -8.9192 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.8376 2.00000
2 -18.3966 2.00000
3 -18.3157 2.00000
4 -18.0155 2.00000
5 -17.9533 2.00000
6 -17.8878 2.00000
7 -17.8258 2.00000
8 -17.7420 2.00000
9 -17.6042 2.00000
10 -17.4724 2.00000
11 -17.4213 2.00000
12 -17.3570 2.00000
13 -17.2325 2.00000
14 -17.2111 2.00000
15 -17.1049 2.00000
16 -17.0678 2.00000
17 -16.9967 2.00000
18 -16.9436 2.00000
19 -16.9271 2.00000
20 -16.9184 2.00000
21 -16.8869 2.00000
22 -16.8715 2.00000
23 -16.8148 2.00000
24 -16.7468 2.00000
25 -16.7259 2.00000
26 -16.7011 2.00000
27 -16.6385 2.00000
28 -16.6229 2.00000
29 -16.5517 2.00000
30 -16.5224 2.00000
31 -16.4630 2.00000
32 -16.4280 2.00000
33 -13.8774 2.00000
34 -13.7512 2.00000
35 -13.3836 2.00000
36 -13.2844 2.00000
37 -13.1161 2.00000
38 -12.9235 2.00000
39 -12.8141 2.00000
40 -12.7700 2.00000
41 -10.1115 2.00000
42 -10.0441 2.00000
43 -9.8261 2.00000
44 -9.6937 2.00000
45 -9.5537 2.00000
46 -9.4737 2.00000
47 -8.5343 2.00000
48 -8.1168 2.00000
49 -7.9173 2.00000
50 -7.5588 2.00000
51 -7.4433 2.00000
52 -7.2464 2.00000
53 -7.1455 2.00000
54 -7.0457 2.00000
55 -6.8237 2.00000
56 -6.7084 2.00000
57 -6.5714 2.00000
58 -6.4183 2.00000
59 -6.4102 2.00000
60 -6.2932 2.00000
61 -6.2673 2.00000
62 -6.0291 2.00000
63 -5.9139 2.00000
64 -5.7854 2.00000
65 -5.6382 2.00000
66 -5.5772 2.00000
67 -5.4338 2.00000
68 -5.2587 2.00000
69 -5.1775 2.00000
70 -5.1352 2.00000
71 -5.0406 2.00000
72 -4.9293 2.00000
73 -4.8965 2.00000
74 -4.8000 2.00000
75 -4.6817 2.00000
76 -4.6360 2.00000
77 -4.5754 2.00000
78 -4.5577 2.00000
79 -4.4856 2.00000
80 -4.3757 2.00000
81 -4.3393 2.00000
82 -4.3126 2.00000
83 -4.1378 2.00000
84 -4.0627 2.00000
85 -4.0304 2.00000
86 -3.9389 2.00000
87 -3.8881 2.00000
88 -3.8367 2.00000
89 -3.7972 2.00000
90 -3.6570 2.00000
91 -3.6153 2.00000
92 -3.5864 2.00000
93 -3.5016 2.00000
94 -3.4210 2.00000
95 -3.3635 2.00000
96 -3.3525 2.00000
97 -3.2653 2.00000
98 -3.2251 2.00000
99 -3.1237 2.00000
100 -3.0698 2.00000
101 -3.0495 2.00000
102 -2.9729 2.00000
103 -2.9321 2.00000
104 -2.8674 2.00000
105 -2.7882 2.00000
106 -2.7602 2.00000
107 -2.6881 2.00000
108 -2.6381 2.00000
109 -2.5483 2.00000
110 -2.5239 2.00000
111 -2.4855 2.00000
112 -2.4320 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4483.53172 -4063.16315 -3539.62086 484.03924 -40.21609 152.56823
Hartree 2562.54757 2696.08812 3010.03138 37.93498 -39.43943 139.40483
E(xc) -1675.22777 -1674.07313 -1673.96029 0.77030 -0.27673 0.23649
Local -3407.29244 -3931.63171 -4750.08609 -471.49323 88.94536 -276.35173
n-local -249.05240 -234.73064 -237.67904 20.92991 -1.12100 -2.51554
augment 113.33785 110.70567 109.53709 -4.14080 -0.59071 0.41950
Kinetic 6601.07456 6536.38695 6529.21610 -88.06605 -7.14865 -4.16468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -48.9723017 -71.2458421 -63.3896650 -20.0256520 0.1527408 9.5970939
in kB -70.7890261 -102.9852306 -91.6291965 -28.9469017 0.2207854 13.8725138
external PRESSURE = -88.4678177 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
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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-----------------------------------------------------------------------------------------------
0.439E+02 -.419E+02 -.514E+02 -.146E-12 -.119E-12 0.235E-12 -.439E+02 0.418E+02 0.514E+02 0.489E-02 0.146E-01 0.163E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.16034 5.66194 8.36694 -0.314913 0.304719 -0.529180
2.38162 0.97893 3.32364 -0.351023 0.149129 0.200124
2.33925 1.38264 0.58461 -0.473051 0.474833 0.331662
3.69210 3.56229 9.78010 -0.542566 0.088130 0.648751
5.78850 4.06888 6.59787 0.424108 0.046602 0.376043
6.30932 8.23033 1.61214 -0.278455 0.332000 -0.054721
6.05661 6.44258 6.05690 -0.122590 0.072761 0.301906
4.20942 0.42771 8.41442 0.712102 0.020861 -0.302355
4.97344 1.37745 0.58857 0.611926 -0.169231 -0.194828
8.54497 7.88860 3.35387 0.200498 -0.150595 0.341894
6.31077 2.18856 8.60224 -0.276204 -0.314339 -0.474749
5.46047 1.32215 6.25825 0.042194 0.072239 0.520677
0.94365 6.89972 9.59871 -0.663316 0.184471 -0.209394
1.24333 2.64596 8.83055 -0.291296 -0.078807 0.729459
2.26478 5.02622 4.79821 -0.119793 -0.324052 0.080892
4.56424 4.78163 4.13764 -0.256771 -0.507278 -0.016065
9.16558 6.32893 8.49244 0.422350 -0.627846 -0.298922
1.03063 7.74201 1.64460 0.027694 -0.104102 -0.022334
7.78692 2.35306 6.10270 0.032928 0.539975 0.409834
9.16645 3.85491 9.11408 0.131663 0.137648 -0.507748
7.39602 5.26261 3.70307 -0.003886 0.056442 -0.357124
5.17145 7.99739 4.05604 0.338412 0.437657 0.005749
5.03597 8.81848 6.72692 0.133911 0.415040 -0.447652
10.07565 9.24514 5.34703 -0.307482 0.437322 0.188400
3.60322 8.75693 2.02201 0.204983 -0.286496 0.594383
5.60446 0.08083 2.87631 -0.065503 -0.102547 -0.515776
0.77427 5.99805 6.74570 -0.211723 0.096878 -0.153257
10.22121 3.77065 5.10965 -0.219066 0.407317 0.621887
10.14487 6.10469 4.14197 -0.075017 -0.389673 0.196030
3.24352 2.82560 5.02766 -0.227890 0.106585 -0.284555
9.82977 1.74229 0.32636 -0.213476 0.237454 -0.144201
8.50272 4.73052 6.92263 0.545397 -0.495452 0.534399
8.93060 4.96079 8.24514 0.167684 -0.058591 -0.288701
6.02555 5.41082 6.99999 -0.005246 0.108767 0.139572
3.38364 4.17884 4.61824 -0.051246 -0.054712 -0.008267
5.54232 6.92234 9.32684 -0.379284 -0.249844 -0.196323
4.13705 4.76239 0.58242 -0.357413 0.128957 -0.079060
2.27039 7.98161 2.71759 0.003671 0.034343 -0.291697
7.12538 8.30956 0.12656 -0.085683 0.259772 0.289408
2.47324 1.33848 4.93105 0.132356 -0.121424 -0.178121
5.95545 4.40184 3.21884 -0.153072 -0.178843 -0.027920
5.48637 0.89498 9.42381 -0.070202 0.085585 -0.036601
0.68977 5.25696 5.23397 -0.120678 0.007774 -0.095605
4.50893 0.04122 6.79834 0.079512 0.005414 -0.169087
2.21969 2.87000 10.17412 0.073927 -0.023287 0.081019
9.95307 2.27989 9.07731 0.334608 0.138395 0.427466
8.76412 9.27067 4.27113 0.068781 -0.305068 0.219035
5.92070 1.46474 1.99864 0.176215 -0.149666 -0.087956
10.20890 7.18879 0.58950 0.171638 0.265635 0.109080
9.10963 3.33239 6.24835 -0.139063 0.366909 0.149807
6.31992 2.54373 6.96162 -0.125431 -0.105335 0.005155
1.48669 0.97254 1.93944 0.375105 0.217378 0.054712
5.92470 8.02170 5.54910 -0.240557 0.009572 0.018669
0.22340 10.12107 6.70030 -0.005369 -0.143998 -0.279506
5.16081 8.85241 2.62403 0.083391 0.041627 -0.021845
0.32952 7.01949 8.02157 -0.039010 -0.177856 0.151239
8.73387 6.23142 3.20756 0.089592 0.252130 0.219961
9.02627 1.80146 1.85928 -0.375479 0.060396 -0.384097
4.13520 6.33743 10.19796 0.080782 -0.225791 -0.197124
8.92780 8.37656 0.26324 0.071550 0.153343 0.093807
3.38154 0.00134 5.53878 -0.076529 0.073114 0.272484
0.80393 8.69316 7.65588 -0.115999 -0.001969 0.387462
5.88994 2.64054 3.29495 -0.256704 -0.071879 -0.023667
7.43003 1.69171 1.19703 -0.045648 0.163236 0.037477
1.04220 1.18601 5.97078 0.248320 0.052297 0.320208
2.84549 4.51469 1.75416 -0.147134 0.351315 -0.326132
5.84359 4.75682 1.37156 0.100087 0.082608 -0.009593
6.79866 9.89993 9.47386 0.271965 0.119271 -0.196867
8.94775 0.63810 3.40480 -0.067806 0.323601 0.389616
1.57783 4.16141 1.04946 0.180795 0.091673 0.006008
9.49817 0.66043 8.07885 -0.238427 -0.158096 0.072072
7.35978 9.21873 5.50489 -0.063696 0.142664 0.134598
9.15467 5.83636 1.40016 -0.113398 -0.070695 -0.047235
3.23244 6.75950 9.89144 0.639107 -0.322418 0.193516
9.23527 9.37189 0.30820 -0.221837 -0.696200 -0.019112
2.88834 9.44497 5.40103 0.345952 0.639411 0.108959
1.21528 9.02477 8.55960 -0.309523 -0.235951 -0.612177
5.39451 2.27749 4.13784 0.311162 0.254231 -0.583163
7.35861 2.08736 0.24015 0.033186 -0.269144 0.662077
1.11813 1.93243 6.69874 -0.041874 -0.517842 -0.468611
2.72051 5.26912 2.45876 0.062029 -0.473636 -0.525583
6.88463 9.53106 8.41384 -0.055404 0.202572 0.540229
8.01754 1.14469 3.81054 0.454306 -0.252592 -0.193647
1.14106 5.00908 0.46449 0.238058 -0.428347 0.303781
8.47754 0.80947 7.65161 0.540413 -0.056351 0.220870
7.80642 9.21823 6.53256 -0.220232 -0.015392 -0.543735
9.53425 4.79490 1.34306 -0.167921 0.561384 0.032094
7.71213 0.16057 9.64648 -0.463401 -0.309268 -0.083337
9.75864 1.06768 4.05752 -0.420517 -0.219925 -0.325820
0.80636 3.80312 1.76901 0.457565 0.180998 -0.370013
9.38238 10.20892 8.84700 0.077029 0.427231 -0.391185
6.81058 10.19163 5.42321 0.269372 -0.498768 0.048529
8.20041 5.82536 0.81270 0.489520 0.028086 0.314034
4.89648 8.00604 8.53849 0.218314 -0.296852 0.186857
2.76587 6.68770 3.26868 -0.153969 0.360772 -0.186747
0.82333 10.00253 1.72030 0.239414 0.386212 0.075200
9.22312 3.16879 2.47860 -0.039153 -0.399953 -0.186475
1.72306 8.81339 3.84390 0.147889 -0.215667 -0.359579
0.52012 2.05626 2.35854 0.198567 -0.298205 -0.146786
6.56821 4.04769 0.89692 -0.397954 0.360105 0.252426
6.23685 5.79015 1.19598 -0.215616 -0.523687 0.096668
10.03117 2.75199 7.23483 -0.265531 0.122827 -0.241952
-----------------------------------------------------------------------------------
total drift: 0.011688 -0.006822 -0.033926
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.2113979061 eV
energy without entropy= -667.2232995053 energy(sigma->0) = -667.21536511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1024729E+00 (-0.1785046E+02)
number of electron 390.0000026 magnetization
augmentation part 20.0352560 magnetization
free energy = -0.667313870783E+03 energy without entropy= -0.667326678116E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.3174219E+00 (-0.4501024E+00)
number of electron 390.0000025 magnetization
augmentation part 20.0412527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9516
0.9516
free energy = -0.667631292646E+03 energy without entropy= -0.667643796999E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 3) ---------------------------------------
eigenvalue-minimisations : 4792
total energy-change (2. order) : 0.5590262E-01 (-0.1257131E-01)
number of electron 390.0000025 magnetization
augmentation part 20.0137022 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
1.0602 1.6993
free energy = -0.667575390026E+03 energy without entropy= -0.667587589323E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 4) ---------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) : 0.1524646E-01 (-0.6764209E-02)
number of electron 390.0000025 magnetization
augmentation part 20.0184582 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3771
2.0461 1.0426 1.0426
free energy = -0.667560143569E+03 energy without entropy= -0.667572343680E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 5) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.8616230E-04 (-0.1466794E-02)
number of electron 390.0000025 magnetization
augmentation part 20.0127119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
2.2899 1.1381 1.1381 0.7960
free energy = -0.667560229731E+03 energy without entropy= -0.667572593320E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 6) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.8092898E-04 (-0.2855404E-03)
number of electron 390.0000025 magnetization
augmentation part 20.0111959 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
2.3313 1.1492 1.1492 0.9394 0.9394
free energy = -0.667560148802E+03 energy without entropy= -0.667572584969E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 7) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.1746397E-03 (-0.2477675E-04)
number of electron 390.0000025 magnetization
augmentation part 20.0123717 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3791
2.4936 1.4360 1.4360 0.8364 1.0362 1.0362
free energy = -0.667559974163E+03 energy without entropy= -0.667572446846E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 8) ---------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) : 0.9282298E-04 (-0.2767767E-04)
number of electron 390.0000025 magnetization
augmentation part 20.0125894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3571
2.5135 1.7820 1.3928 0.9348 0.9348 0.9710 0.9710
free energy = -0.667559881340E+03 energy without entropy= -0.667572412168E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 9) ---------------------------------------
eigenvalue-minimisations : 5232
total energy-change (2. order) : 0.1695396E-04 (-0.1225429E-04)
number of electron 390.0000025 magnetization
augmentation part 20.0129652 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3416
2.6067 2.1592 1.0438 1.0438 1.1900 1.1900 0.8953 0.6043
free energy = -0.667559864386E+03 energy without entropy= -0.667572428222E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 2( 10) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.4822887E-05 (-0.7217715E-05)
number of electron 390.0000025 magnetization
augmentation part 20.0129652 magnetization
free energy = -0.667559859563E+03 energy without entropy= -0.667572444126E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
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16 -73.1040 17 -73.1752 18 -73.1693 19 -73.6055 20 -73.2477
21 -73.0015 22 -73.1927 23 -73.0763 24 -72.9648 25 -73.1376
26 -73.1494 27 -73.4762 28 -73.5264 29 -73.2778 30 -73.3915
31 -73.1091 32 -73.5601 33 -31.3781 34 -31.3579 35 -31.5788
36 -86.1066 37 -86.2995 38 -86.6450 39 -86.6346 40 -87.2992
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51 -87.8005 52 -86.7601 53 -87.1973 54 -87.0347 55 -87.4641
56 -87.8539 57 -87.4717 58 -86.5631 59 -65.0757 60 -65.4083
61 -65.3231 62 -65.5957 63 -65.3309 64 -65.1572 65 -65.3788
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96 -33.5167 97 -32.9400 98 -33.1286 99 -33.8148 100 -34.8239
101 -34.8312 102 -34.2002
E-fermi : 2.2617 XC(G=0): -8.8839 alpha+bet : -9.4218
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 489.17205 489.17205 489.17205
Ewald -4459.09577 -4002.57290 -3445.68262 532.33647 -36.40835 158.14773
Hartree 2592.17126 2752.56321 3074.33768 53.83911 -42.95630 138.79310
E(xc) -1680.90443 -1679.67380 -1679.69180 0.79605 -0.27455 0.21587
Local -3459.49737 -4044.50594 -4901.02840 -532.65573 91.17348 -278.51717
n-local -255.61492 -242.49264 -243.32030 21.96600 -1.19154 -2.50227
augment 114.25836 111.63945 110.45430 -4.28961 -0.60545 0.36289
Kinetic 6630.06736 6566.17921 6558.76545 -90.84886 -7.66400 -4.67058
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -29.4434499 -49.6913544 -36.9936487 -18.8565616 2.0732900 11.8295686
in kB -42.5602448 -71.8284104 -53.4739899 -27.2569919 2.9969223 17.0995362
external PRESSURE = -55.9542151 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
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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-----------------------------------------------------------------------------------------------
0.376E+02 -.360E+02 -.461E+02 -.277E-12 0.270E-12 -.217E-12 -.376E+02 0.360E+02 0.461E+02 -.118E-01 -.228E-01 -.430E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14515 5.67664 8.34141 -0.199619 0.326175 0.502445
2.36469 0.98612 3.33329 -0.033903 -0.037651 0.037202
2.31643 1.40555 0.60061 0.219021 0.188322 -0.097655
3.66593 3.56654 9.81140 0.132624 0.025836 0.028381
5.80896 4.07113 6.61601 0.220165 0.071350 0.157874
6.29588 8.24635 1.60950 -0.025150 0.120883 -0.109649
6.05070 6.44609 6.07147 -0.159020 0.353282 -0.133386
4.24378 0.42871 8.39983 0.118989 -0.115211 -0.118336
5.00296 1.36929 0.57918 0.109281 0.024152 0.028965
8.55465 7.88133 3.37036 0.143457 0.056691 0.264672
6.29744 2.17340 8.57933 -0.172309 -0.183632 0.148935
5.46251 1.32563 6.28336 -0.158550 -0.180266 -0.098705
0.91165 6.90862 9.58861 -0.114975 0.123551 0.380505
1.22928 2.64215 8.86574 0.326449 0.032847 0.334627
2.25901 5.01059 4.80212 -0.233773 -0.068674 0.026164
4.55185 4.75716 4.13687 0.181533 -0.149409 -0.166573
9.18595 6.29864 8.47802 0.187977 0.143200 -0.072292
1.03196 7.73699 1.64352 0.153105 0.007989 -0.026397
7.78851 2.37911 6.12247 -0.236562 0.191299 0.182916
9.17280 3.86155 9.08958 0.291146 -0.330149 0.115983
7.39583 5.26534 3.68585 -0.115518 0.023239 -0.194126
5.18777 8.01851 4.05632 0.183229 0.222545 -0.023030
5.04243 8.83850 6.70533 0.009718 0.069198 -0.103598
10.06081 9.26624 5.35612 -0.132100 0.010007 -0.097667
3.61311 8.74311 2.05068 0.080937 -0.076719 0.152706
5.60130 0.07588 2.85143 -0.024462 0.121380 -0.285199
0.76405 6.00272 6.73831 -0.091860 0.146833 -0.120141
10.21064 3.79030 5.13965 -0.020970 0.232136 0.106579
10.14125 6.08589 4.15142 -0.302836 0.044667 -0.216692
3.23252 2.83074 5.01394 -0.172794 -0.341096 -0.157643
9.81947 1.75374 0.31940 -0.283581 0.094451 0.325455
8.52903 4.70662 6.94841 -0.346516 0.330341 -0.354543
8.93869 4.95797 8.23121 0.440064 -0.335728 0.417235
6.02530 5.41607 7.00672 -0.116155 -0.170933 -0.488136
3.38117 4.17620 4.61784 -0.356070 -0.183522 0.061009
5.52402 6.91029 9.31737 0.379800 -0.071744 0.062069
4.11980 4.76861 0.57861 0.290712 0.022704 0.329477
2.27056 7.98327 2.70352 -0.029200 -0.030786 -0.015013
7.12125 8.32210 0.14052 -0.063846 0.039148 -0.184064
2.47962 1.33263 4.92246 -0.104401 0.283290 0.480678
5.94807 4.39321 3.21750 -0.034982 0.016260 -0.086864
5.48298 0.89911 9.42204 0.565079 -0.175959 -0.417640
0.68395 5.25734 5.22936 0.285839 -0.137712 0.389669
4.51276 0.04148 6.79018 0.204518 0.322985 -0.023383
2.22326 2.86888 10.17803 -0.552990 0.252866 0.414032
9.96921 2.28656 9.09793 -0.565706 0.030190 -0.348514
8.76744 9.25596 4.28170 -0.248198 0.337519 0.140391
5.92920 1.45752 1.99439 0.052784 0.066657 0.098195
10.21718 7.20160 0.59476 -0.404153 -0.123103 -0.032269
9.10292 3.35009 6.25558 0.132519 -0.455096 0.192180
6.31386 2.53865 6.96186 0.270134 0.281374 -0.025987
1.50479 0.98303 1.94208 -0.335063 0.002450 0.399983
5.91310 8.02216 5.55000 0.319223 -0.031504 0.028877
0.22314 10.11412 6.68682 0.081316 0.301237 0.557447
5.16483 8.85442 2.62297 0.033736 0.010510 0.178429
0.32764 7.01091 8.02887 -0.135137 0.018899 -0.448609
8.73819 6.24358 3.21817 0.048607 -0.433589 -0.155936
9.00816 1.80437 1.84075 0.206948 -0.152049 0.138102
4.13909 6.32653 10.18845 0.705064 -0.551290 0.114687
8.93125 8.38396 0.26776 -0.521602 -1.511437 0.123062
3.37785 0.00486 5.55192 0.429943 1.114550 0.143750
0.79833 8.69307 7.67458 -0.929419 -0.666737 -1.543588
5.87756 2.63708 3.29381 0.556863 0.312930 -1.430854
7.42783 1.69958 1.19884 -0.136332 -0.387639 1.099012
1.05418 1.18853 5.98623 0.220412 -1.394902 -1.181623
2.83839 4.53164 1.73842 0.240957 -0.496900 -0.877596
5.84842 4.76081 1.37109 -1.122452 -0.302754 0.399083
6.81179 9.90568 9.46437 -0.967391 -0.195063 0.709756
8.94448 0.65371 3.42360 -0.006670 -0.852371 -0.943776
1.58655 4.16583 1.04975 0.413446 -0.364434 -0.186932
9.48667 0.65281 8.08233 1.100604 0.651649 -0.314393
7.35670 9.22561 5.51138 0.037658 -0.916115 -0.703804
9.14920 5.83295 1.39788 0.577179 1.047928 0.617920
3.26327 6.74394 9.90078 -0.433705 0.199443 -0.167005
9.22457 9.33830 0.30728 0.300773 1.046025 0.003997
2.90503 9.47581 5.40629 -0.240209 -0.525233 -0.066193
1.20035 9.01339 8.53007 0.445713 0.408509 1.087443
5.40952 2.28976 4.10971 -0.466509 -0.336822 0.735905
7.36021 2.07437 0.27209 -0.102018 0.259929 -0.736635
1.11611 1.90745 6.67613 0.005502 0.838164 0.821203
2.72350 5.24627 2.43340 -0.129549 0.530623 0.518314
6.88195 9.54083 8.43990 0.056011 -0.141479 -0.421129
8.03945 1.13250 3.80120 -0.510710 0.273353 0.279167
1.15254 4.98841 0.47914 -0.118525 0.212958 -0.159676
8.50361 0.80675 7.66227 -0.497904 0.129715 -0.182129
7.79580 9.21749 6.50633 0.168017 -0.002711 0.375108
9.52615 4.82198 1.34460 0.184935 -0.330194 0.005380
7.68978 0.14565 9.64246 0.607377 0.384129 0.068782
9.73835 1.05707 4.04180 0.448844 0.282076 0.355664
0.82843 3.81185 1.75115 -0.002231 -0.058165 0.117179
9.38610 10.22953 8.82813 -0.057213 -0.408625 0.395912
6.82358 10.16757 5.42555 -0.212636 0.404047 -0.042546
8.22403 5.82671 0.82785 -0.379991 0.045251 -0.216215
4.90702 7.99172 8.54751 -0.028297 0.021678 -0.077326
2.75844 6.70511 3.25967 -0.095974 0.096915 -0.113133
0.83488 10.02116 1.72393 0.251622 0.271120 0.044985
9.22123 3.14949 2.46960 -0.014129 -0.177381 -0.137567
1.73020 8.80299 3.82655 0.046526 -0.072575 -0.226234
0.52970 2.04188 2.35146 0.066242 -0.132475 -0.110863
6.54901 4.06506 0.90910 0.171301 -0.207861 -0.132601
6.22645 5.76489 1.20065 0.145384 0.388486 -0.043027
10.01836 2.75792 7.22316 -0.105421 -0.048247 -0.080598
-----------------------------------------------------------------------------------
total drift: -0.002864 -0.033406 -0.022542
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.5598595627 eV
energy without entropy= -667.5724441256 energy(sigma->0) = -667.56405442
d Force = 0.3234780E+00[-0.591E+00, 0.124E+01] d Energy = 0.3484617E+00-0.250E-01
d Force =-0.1789782E+03[-0.184E+03,-0.174E+03] d Ewald =-0.1789644E+03-0.137E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: -0.348462 1 .order -0.323478 -1.237788 0.590832
(g-gl).g = 0.124E+01 g.g = 0.124E+01 gl.gl = 0.000E+00
g(Force) = 0.124E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.69430 (harmonic = 0.67690) maximal distance =0.02443303
next E = -667.649455 (d E = -0.43806)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.6708699E-01 (-0.1669929E+01)
number of electron 390.0000036 magnetization
augmentation part 19.9349749 magnetization
free energy = -0.667626951376E+03 energy without entropy= -0.667639268983E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2927152E-01 (-0.4439516E-01)
number of electron 390.0000036 magnetization
augmentation part 19.9439797 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9181
0.9181
free energy = -0.667656222893E+03 energy without entropy= -0.667668542395E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.5186567E-02 (-0.1156324E-02)
number of electron 390.0000036 magnetization
augmentation part 19.9437999 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
1.0632 1.6848
free energy = -0.667651036326E+03 energy without entropy= -0.667663421247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 4) ---------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.1508091E-02 (-0.7608539E-03)
number of electron 390.0000036 magnetization
augmentation part 19.9370560 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3557
2.0744 0.9963 0.9963
free energy = -0.667649528235E+03 energy without entropy= -0.667661906398E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 5) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) :-0.8034483E-05 (-0.1606351E-03)
number of electron 390.0000036 magnetization
augmentation part 19.9404608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
2.2933 1.1051 1.1051 0.8274
free energy = -0.667649536269E+03 energy without entropy= -0.667661861855E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 6) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1067820E-04 (-0.3923688E-04)
number of electron 390.0000036 magnetization
augmentation part 19.9410819 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3006
2.3615 1.1286 1.1286 0.9422 0.9422
free energy = -0.667649525591E+03 energy without entropy= -0.667661828764E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 7) ---------------------------------------
eigenvalue-minimisations : 3544
total energy-change (2. order) : 0.1739176E-04 (-0.2425381E-05)
number of electron 390.0000036 magnetization
augmentation part 19.9410332 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.5475 1.6271 1.2346 0.8528 1.0468 1.0468
free energy = -0.667649508199E+03 energy without entropy= -0.667661801121E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 3( 8) ---------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.6741386E-05 (-0.5143901E-05)
number of electron 390.0000036 magnetization
augmentation part 19.9410332 magnetization
free energy = -0.667649501458E+03 energy without entropy= -0.667661779923E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1264 2 -73.2544 3 -73.1066 4 -72.8096 5 -73.3655
6 -73.0015 7 -73.2627 8 -73.2557 9 -73.0010 10 -73.0270
11 -73.2104 12 -73.3491 13 -73.0060 14 -73.2391 15 -73.4712
16 -73.0851 17 -73.1938 18 -73.1221 19 -73.6408 20 -73.3052
21 -73.0119 22 -73.1696 23 -73.0484 24 -72.9203 25 -73.0972
26 -73.1143 27 -73.5049 28 -73.5443 29 -73.2567 30 -73.4035
31 -73.0919 32 -73.5554 33 -31.4525 34 -31.3829 35 -31.6062
36 -86.0966 37 -86.2868 38 -86.6402 39 -86.6313 40 -87.3013
41 -87.2798 42 -87.3222 43 -88.0091 44 -87.2708 45 -86.8584
46 -87.6100 47 -86.7863 48 -87.0511 49 -87.1244 50 -87.4536
51 -87.8449 52 -86.7683 53 -87.1962 54 -87.0607 55 -87.4615
56 -87.8845 57 -87.4703 58 -86.5722 59 -65.0338 60 -65.4167
61 -65.3116 62 -65.6289 63 -65.3148 64 -65.1274 65 -65.4134
66 -65.2366 67 -50.6565 68 -50.5861 69 -50.7666 70 -51.1779
71 -50.8310 72 -50.4710 73 -50.7227 74 -35.8217 75 -36.3793
76 -36.4357 77 -36.4221 78 -36.0332 79 -36.3995 80 -36.3563
81 -35.7706 82 -34.7892 83 -34.7449 84 -34.2605 85 -34.8322
86 -34.7634 87 -34.6238 88 -34.7920 89 -34.6096 90 -34.4003
91 -34.6680 92 -34.6756 93 -34.7734 94 -32.7897 95 -33.1586
96 -33.5166 97 -32.9397 98 -33.1121 99 -33.8396 100 -34.7567
101 -34.7599 102 -34.2861
E-fermi : 2.2766 XC(G=0): -8.8947 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.9418 2.00000
2 -18.4512 2.00000
3 -18.3497 2.00000
4 -18.0857 2.00000
5 -18.0544 2.00000
6 -17.9857 2.00000
7 -17.9193 2.00000
8 -17.8437 2.00000
9 -17.6815 2.00000
10 -17.5718 2.00000
11 -17.5093 2.00000
12 -17.4489 2.00000
13 -17.3067 2.00000
14 -17.2924 2.00000
15 -17.1907 2.00000
16 -17.1100 2.00000
17 -17.0757 2.00000
18 -17.0161 2.00000
19 -16.9972 2.00000
20 -16.9762 2.00000
21 -16.9533 2.00000
22 -16.9285 2.00000
23 -16.8862 2.00000
24 -16.8450 2.00000
25 -16.8072 2.00000
26 -16.7923 2.00000
27 -16.7723 2.00000
28 -16.7235 2.00000
29 -16.6587 2.00000
30 -16.6276 2.00000
31 -16.5383 2.00000
32 -16.4757 2.00000
33 -14.0619 2.00000
34 -13.8392 2.00000
35 -13.5602 2.00000
36 -13.3442 2.00000
37 -13.2207 2.00000
38 -13.0139 2.00000
39 -13.0062 2.00000
40 -12.9854 2.00000
41 -10.1487 2.00000
42 -10.0802 2.00000
43 -9.8802 2.00000
44 -9.7576 2.00000
45 -9.5734 2.00000
46 -9.5169 2.00000
47 -8.6407 2.00000
48 -8.1487 2.00000
49 -7.9726 2.00000
50 -7.6187 2.00000
51 -7.5385 2.00000
52 -7.3126 2.00000
53 -7.2006 2.00000
54 -7.1317 2.00000
55 -6.9048 2.00000
56 -6.7968 2.00000
57 -6.6519 2.00000
58 -6.5076 2.00000
59 -6.4770 2.00000
60 -6.3862 2.00000
61 -6.3254 2.00000
62 -6.0994 2.00000
63 -6.0014 2.00000
64 -5.8473 2.00000
65 -5.7207 2.00000
66 -5.6602 2.00000
67 -5.5386 2.00000
68 -5.3300 2.00000
69 -5.2704 2.00000
70 -5.1968 2.00000
71 -5.1063 2.00000
72 -4.9994 2.00000
73 -4.9679 2.00000
74 -4.8780 2.00000
75 -4.7423 2.00000
76 -4.7267 2.00000
77 -4.6736 2.00000
78 -4.6401 2.00000
79 -4.5518 2.00000
80 -4.4443 2.00000
81 -4.4050 2.00000
82 -4.3748 2.00000
83 -4.2284 2.00000
84 -4.1187 2.00000
85 -4.1021 2.00000
86 -4.0164 2.00000
87 -3.9835 2.00000
88 -3.9277 2.00000
89 -3.9117 2.00000
90 -3.7587 2.00000
91 -3.6623 2.00000
92 -3.6440 2.00000
93 -3.5740 2.00000
94 -3.5013 2.00000
95 -3.4622 2.00000
96 -3.4047 2.00000
97 -3.3225 2.00000
98 -3.2826 2.00000
99 -3.2038 2.00000
100 -3.1522 2.00000
101 -3.1042 2.00000
102 -3.0434 2.00000
103 -2.9692 2.00000
104 -2.9098 2.00000
105 -2.8383 2.00000
106 -2.8261 2.00000
107 -2.7314 2.00000
108 -2.6949 2.00000
109 -2.5849 2.00000
110 -2.5774 2.00000
111 -2.5245 2.00000
112 -2.4736 2.00000
113 -2.4415 2.00000
114 -2.3417 2.00000
115 -2.3019 2.00000
116 -2.2419 2.00000
117 -2.1810 2.00000
118 -2.1184 2.00000
119 -2.0649 2.00000
120 -2.0148 2.00000
121 -1.9670 2.00000
122 -1.9414 2.00000
123 -1.8943 2.00000
124 -1.8250 2.00000
125 -1.7893 2.00000
126 -1.7628 2.00000
127 -1.7186 2.00000
128 -1.6741 2.00000
129 -1.6388 2.00000
130 -1.5816 2.00000
131 -1.5259 2.00000
132 -1.4665 2.00000
133 -1.4657 2.00000
134 -1.3948 2.00000
135 -1.3640 2.00000
136 -1.3415 2.00000
137 -1.2752 2.00000
138 -1.2569 2.00000
139 -1.2342 2.00000
140 -1.1718 2.00000
141 -1.0688 2.00000
142 -1.0397 2.00000
143 -1.0188 2.00000
144 -0.9829 2.00000
145 -0.9584 2.00000
146 -0.9163 2.00000
147 -0.8828 2.00000
148 -0.8686 2.00000
149 -0.8110 2.00000
150 -0.7740 2.00000
151 -0.7277 2.00000
152 -0.7039 2.00000
153 -0.6869 2.00000
154 -0.6434 2.00000
155 -0.6226 2.00000
156 -0.6076 2.00000
157 -0.5631 2.00000
158 -0.5175 2.00000
159 -0.4644 2.00000
160 -0.4266 2.00000
161 -0.4125 2.00000
162 -0.3471 2.00000
163 -0.3370 2.00000
164 -0.2933 2.00000
165 -0.2552 2.00000
166 -0.2459 2.00000
167 -0.2093 2.00000
168 -0.1818 2.00000
169 -0.1174 2.00000
170 -0.0823 2.00000
171 -0.0612 2.00000
172 -0.0301 2.00000
173 0.0341 2.00000
174 0.1360 2.00000
175 0.1613 2.00000
176 0.1710 2.00000
177 0.2248 2.00000
178 0.2376 2.00000
179 0.3524 2.00000
180 0.3869 2.00000
181 0.4566 2.00000
182 0.5184 2.00000
183 0.5240 2.00000
184 0.6642 2.00000
185 0.7299 2.00000
186 0.8055 2.00000
187 0.8945 2.00000
188 1.0152 2.00000
189 1.0605 2.00000
190 1.0825 2.00000
191 1.2565 2.00000
192 1.4812 2.00000
193 1.6432 2.00007
194 1.7462 2.00114
195 2.1174 1.97816
196 5.7804 -0.00000
197 6.2932 -0.00000
198 6.5496 -0.00000
199 6.6332 -0.00000
200 6.7571 -0.00000
201 6.7996 -0.00000
202 6.8758 -0.00000
203 7.0846 -0.00000
204 7.1192 -0.00000
205 7.2521 -0.00000
206 7.3645 -0.00000
207 7.4657 -0.00000
208 7.5169 -0.00000
209 7.5471 -0.00000
210 7.5788 -0.00000
211 7.6228 0.00000
212 7.7085 0.00000
213 7.7289 0.00000
214 7.7678 0.00000
215 7.8417 0.00000
216 7.9668 0.00000
217 8.0025 0.00000
218 8.0168 0.00000
219 8.1569 0.00000
220 8.1743 0.00000
221 8.2714 0.00000
222 8.3399 0.00000
223 8.4646 0.00000
224 8.5020 0.00000
225 8.5240 0.00000
226 8.5648 0.00000
227 8.5947 0.00000
228 8.6513 0.00000
229 8.7205 0.00000
230 8.7978 0.00000
231 8.8298 0.00000
232 8.8894 0.00000
233 8.9510 0.00000
234 9.0443 0.00000
235 9.0791 0.00000
236 9.1400 0.00000
237 9.2259 0.00000
238 9.2784 0.00000
239 9.3168 0.00000
240 9.3410 0.00000
241 9.3823 0.00000
242 9.4540 0.00000
243 9.4843 0.00000
244 9.5982 0.00000
245 9.6467 0.00000
246 9.7299 0.00000
247 9.7432 0.00000
248 9.8550 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.9384 2.00000
2 -18.4854 2.00000
3 -18.3163 2.00000
4 -18.0787 2.00000
5 -18.0270 2.00000
6 -17.9977 2.00000
7 -17.9321 2.00000
8 -17.8741 2.00000
9 -17.6639 2.00000
10 -17.5832 2.00000
11 -17.5262 2.00000
12 -17.4252 2.00000
13 -17.3591 2.00000
14 -17.2507 2.00000
15 -17.1746 2.00000
16 -17.1205 2.00000
17 -17.0587 2.00000
18 -17.0121 2.00000
19 -17.0003 2.00000
20 -16.9688 2.00000
21 -16.9571 2.00000
22 -16.9356 2.00000
23 -16.8796 2.00000
24 -16.8314 2.00000
25 -16.8123 2.00000
26 -16.8117 2.00000
27 -16.7760 2.00000
28 -16.7244 2.00000
29 -16.6602 2.00000
30 -16.6287 2.00000
31 -16.5376 2.00000
32 -16.4807 2.00000
33 -14.0621 2.00000
34 -13.8375 2.00000
35 -13.5609 2.00000
36 -13.3450 2.00000
37 -13.2226 2.00000
38 -13.0155 2.00000
39 -13.0056 2.00000
40 -12.9859 2.00000
41 -10.1557 2.00000
42 -10.0804 2.00000
43 -9.9250 2.00000
44 -9.6912 2.00000
45 -9.5767 2.00000
46 -9.5055 2.00000
47 -8.6488 2.00000
48 -8.1233 2.00000
49 -7.9500 2.00000
50 -7.6559 2.00000
51 -7.4670 2.00000
52 -7.3438 2.00000
53 -7.2566 2.00000
54 -7.1170 2.00000
55 -6.9764 2.00000
56 -6.7980 2.00000
57 -6.7690 2.00000
58 -6.5032 2.00000
59 -6.4596 2.00000
60 -6.4425 2.00000
61 -6.3906 2.00000
62 -6.0017 2.00000
63 -5.8317 2.00000
64 -5.7642 2.00000
65 -5.7437 2.00000
66 -5.6618 2.00000
67 -5.5441 2.00000
68 -5.3628 2.00000
69 -5.2406 2.00000
70 -5.1884 2.00000
71 -5.1421 2.00000
72 -4.9751 2.00000
73 -4.9096 2.00000
74 -4.8703 2.00000
75 -4.7768 2.00000
76 -4.7269 2.00000
77 -4.6956 2.00000
78 -4.6597 2.00000
79 -4.5181 2.00000
80 -4.4829 2.00000
81 -4.4130 2.00000
82 -4.3604 2.00000
83 -4.2116 2.00000
84 -4.1456 2.00000
85 -4.0660 2.00000
86 -4.0243 2.00000
87 -3.9715 2.00000
88 -3.8886 2.00000
89 -3.8580 2.00000
90 -3.7772 2.00000
91 -3.7303 2.00000
92 -3.6969 2.00000
93 -3.5317 2.00000
94 -3.5258 2.00000
95 -3.4383 2.00000
96 -3.3829 2.00000
97 -3.3130 2.00000
98 -3.2911 2.00000
99 -3.2529 2.00000
100 -3.2029 2.00000
101 -3.0896 2.00000
102 -3.0436 2.00000
103 -2.9837 2.00000
104 -2.9414 2.00000
105 -2.8825 2.00000
106 -2.8044 2.00000
107 -2.6820 2.00000
108 -2.6421 2.00000
109 -2.6369 2.00000
110 -2.6031 2.00000
111 -2.5492 2.00000
112 -2.4836 2.00000
113 -2.4430 2.00000
114 -2.3907 2.00000
115 -2.3169 2.00000
116 -2.2383 2.00000
117 -2.1912 2.00000
118 -2.1498 2.00000
119 -2.0906 2.00000
120 -2.0269 2.00000
121 -1.9813 2.00000
122 -1.8981 2.00000
123 -1.8736 2.00000
124 -1.8467 2.00000
125 -1.7888 2.00000
126 -1.7143 2.00000
127 -1.6722 2.00000
128 -1.6262 2.00000
129 -1.6027 2.00000
130 -1.5907 2.00000
131 -1.5249 2.00000
132 -1.4998 2.00000
133 -1.4846 2.00000
134 -1.4045 2.00000
135 -1.3675 2.00000
136 -1.3221 2.00000
137 -1.3103 2.00000
138 -1.2505 2.00000
139 -1.2190 2.00000
140 -1.1683 2.00000
141 -1.1009 2.00000
142 -1.0404 2.00000
143 -1.0205 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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0.044 -0.056 -0.060 -8.995 0.007 0.080 10.898 -0.009
0.029 -0.037 0.024 0.007 -8.885 -0.033 -0.009 10.752
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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 489.17205 489.17205 489.17205
Ewald -4466.73976 -4021.42088 -3474.89097 517.23064 -37.65393 156.36497
Hartree 2582.96310 2734.99291 3054.35217 48.78283 -41.86073 138.98342
E(xc) -1679.14729 -1677.93959 -1677.91668 0.78936 -0.27498 0.22251
Local -3443.30404 -4009.48577 -4854.24222 -513.45249 90.50236 -277.82547
n-local -253.64718 -240.15154 -241.65445 21.63536 -1.17070 -2.50673
augment 113.98963 111.36592 110.18929 -4.24335 -0.59955 0.38084
Kinetic 6621.01798 6556.85289 6549.51750 -90.01350 -7.51492 -4.52363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -35.6955097 -56.6140034 -45.4733125 -19.2711568 1.4275549 11.0958963
in kB -51.5975416 -81.8350379 -65.7312684 -27.8562856 2.0635179 16.0390194
external PRESSURE = -66.3879493 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
10.349000000 0.000000000 0.000000000 0.096627693 0.000000000 0.000000000
0.000000000 10.349000000 0.000000000 0.000000000 0.096627693 0.000000000
0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.363E+02 0.851E+01 -.338E+02 -.400E+02 -.103E+02 0.373E+02 0.385E+01 0.178E+01 -.355E+01 -.117E-02 -.194E-03 0.294E-03
-.299E+01 0.379E+02 -.269E+02 0.245E+01 -.421E+02 0.308E+02 0.524E+00 0.405E+01 -.380E+01 0.149E-03 0.327E-03 -.117E-02
0.454E+01 -.304E+02 0.535E+01 -.719E+01 0.353E+02 -.582E+01 0.259E+01 -.483E+01 0.453E+00 0.123E-02 0.339E-03 0.787E-03
0.364E+02 0.608E+01 0.230E+02 -.411E+02 -.623E+01 -.260E+02 0.456E+01 0.187E+00 0.288E+01 0.882E-03 -.480E-03 -.533E-03
0.253E+02 -.845E+01 -.263E+01 -.267E+02 0.108E+02 0.865E+00 0.140E+01 -.243E+01 0.177E+01 0.334E-03 0.231E-03 -.786E-03
-.308E+01 0.258E+01 -.115E+02 0.409E+01 -.506E+01 0.128E+02 -.113E+01 0.266E+01 -.140E+01 -.520E-03 -.501E-03 0.995E-03
0.116E+02 0.180E+02 0.785E+01 -.128E+02 -.206E+02 -.828E+01 0.149E+01 0.282E+01 0.487E+00 -.975E-03 0.587E-03 -.299E-04
-.415E+01 -.175E+02 -.108E+02 0.448E+01 0.199E+02 0.119E+02 -.356E+00 -.266E+01 -.132E+01 0.967E-04 0.521E-04 0.748E-03
0.786E+01 -.366E+00 -.190E+02 -.900E+01 0.191E+01 0.211E+02 0.121E+01 -.166E+01 -.233E+01 -.755E-03 0.225E-03 0.113E-02
0.100E+02 -.132E+02 -.165E+02 -.112E+02 0.153E+02 0.174E+02 0.128E+01 -.228E+01 -.109E+01 -.828E-03 0.278E-03 0.743E-03
-.323E+02 0.156E+02 0.238E+02 0.357E+02 -.190E+02 -.261E+02 -.349E+01 0.339E+01 0.236E+01 0.123E-02 -.278E-03 -.473E-03
-.163E+02 -.355E+02 0.110E+02 0.182E+02 0.406E+02 -.118E+02 -.188E+01 -.502E+01 0.748E+00 0.117E-02 -.343E-03 -.199E-03
-.232E+02 0.131E+02 -.166E+01 0.252E+02 -.143E+02 0.303E+01 -.216E+01 0.117E+01 -.150E+01 -.308E-03 0.769E-04 -.444E-03
-----------------------------------------------------------------------------------------------
0.396E+02 -.379E+02 -.479E+02 -.547E-12 -.130E-12 0.720E-12 -.396E+02 0.379E+02 0.479E+02 0.194E-01 -.518E-02 0.583E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.14979 5.67214 8.34921 -0.234981 0.315672 0.167950
2.36986 0.98392 3.33034 -0.128656 0.019767 0.089373
2.32341 1.39855 0.59572 0.006306 0.272782 0.043163
3.67393 3.56524 9.80183 -0.084784 0.042199 0.223494
5.80271 4.07044 6.61047 0.280856 0.064847 0.223308
6.29999 8.24145 1.61031 -0.104997 0.187300 -0.090469
6.05251 6.44502 6.06702 -0.147009 0.264820 0.001396
4.23328 0.42841 8.40429 0.300800 -0.071080 -0.173635
4.99393 1.37178 0.58205 0.262660 -0.036888 -0.044329
8.55169 7.88355 3.36532 0.159962 -0.010431 0.287905
6.30152 2.17803 8.58633 -0.204291 -0.222343 -0.047270
5.46189 1.32457 6.27569 -0.093905 -0.098857 0.093632
0.92143 6.90590 9.59170 -0.285150 0.141064 0.192019
1.23358 2.64332 8.85499 0.126585 -0.003194 0.457316
2.26077 5.01537 4.80092 -0.197445 -0.146950 0.041414
4.55564 4.76464 4.13710 0.043818 -0.259658 -0.118762
9.17972 6.30790 8.48243 0.256595 -0.099445 -0.143242
1.03155 7.73853 1.64385 0.114134 -0.026204 -0.024802
7.78802 2.37114 6.11643 -0.153157 0.297483 0.252249
9.17086 3.85952 9.09707 0.239435 -0.182461 -0.080269
7.39589 5.26451 3.69111 -0.083899 0.032336 -0.243751
5.18278 8.01205 4.05623 0.227834 0.286880 -0.014041
5.04046 8.83238 6.71193 0.047270 0.175021 -0.207373
10.06535 9.25979 5.35334 -0.182060 0.143388 -0.004251
3.61009 8.74734 2.04192 0.119583 -0.141554 0.287430
5.60226 0.07739 2.85904 -0.036198 0.050911 -0.356682
0.76717 6.00129 6.74057 -0.128852 0.130601 -0.130301
10.21387 3.78430 5.13048 -0.084013 0.284608 0.265960
10.14236 6.09164 4.14853 -0.229038 -0.089766 -0.085993
3.23589 2.82917 5.01813 -0.188200 -0.201420 -0.196561
9.82262 1.75024 0.32153 -0.260293 0.140524 0.175154
8.52098 4.71393 6.94053 -0.061255 0.070989 -0.066379
8.93622 4.95883 8.23547 0.353263 -0.252388 0.178298
6.02538 5.41447 7.00467 -0.081431 -0.079325 -0.279626
3.38193 4.17701 4.61796 -0.260513 -0.145057 0.038925
5.52961 6.91397 9.32027 0.149175 -0.116411 -0.015397
4.12507 4.76671 0.57977 0.090608 0.055123 0.207309
2.27051 7.98276 2.70782 -0.018482 -0.013976 -0.098977
7.12251 8.31826 0.13625 -0.074975 0.107435 -0.037767
2.47767 1.33442 4.92508 -0.034959 0.158459 0.275331
5.95032 4.39585 3.21791 -0.070951 -0.045588 -0.065924
5.48402 0.89785 9.42258 0.369260 -0.097298 -0.301846
0.68573 5.25722 5.23077 0.153031 -0.093282 0.238139
4.51159 0.04140 6.79268 0.167438 0.222390 -0.067141
2.22217 2.86922 10.17684 -0.356808 0.170447 0.312439
9.96428 2.28452 9.09163 -0.277299 0.059961 -0.111319
8.76642 9.26046 4.27847 -0.148704 0.140710 0.165399
5.92660 1.45973 1.99569 0.095273 -0.000777 0.039222
10.21465 7.19769 0.59315 -0.228744 -0.005985 0.012112
9.10497 3.34468 6.25337 0.048716 -0.182112 0.188127
6.31571 2.54020 6.96179 0.148197 0.155004 -0.013230
1.49925 0.97982 1.94128 -0.115778 0.075719 0.284599
5.91665 8.02202 5.54973 0.151433 -0.013168 0.027284
0.22322 10.11624 6.69094 0.048526 0.158372 0.293142
5.16360 8.85381 2.62329 0.053061 0.021631 0.116539
0.32821 7.01353 8.02664 -0.105960 -0.041931 -0.256870
8.73687 6.23986 3.21492 0.063776 -0.221186 -0.039980
9.01369 1.80348 1.84641 0.022117 -0.085157 -0.022896
4.13790 6.32986 10.19135 0.493953 -0.438496 0.013174
8.93020 8.38169 0.26638 -0.326912 -0.951296 0.114102
3.37898 0.00378 5.54790 0.264068 0.769272 0.175289
0.80005 8.69310 7.66886 -0.648991 -0.441195 -0.896594
5.88134 2.63814 3.29415 0.288662 0.179429 -0.961227
7.42850 1.69718 1.19829 -0.106439 -0.208715 0.741574
1.05052 1.18776 5.98151 0.230106 -0.901760 -0.679527
2.84056 4.52646 1.74323 0.117724 -0.217311 -0.683585
5.84694 4.75959 1.37123 -0.736746 -0.175590 0.262787
6.80777 9.90392 9.46727 -0.563938 -0.091991 0.418611
8.94548 0.64894 3.41785 -0.027305 -0.470047 -0.511472
1.58389 4.16448 1.04967 0.334928 -0.217267 -0.128759
9.49018 0.65514 8.08126 0.670162 0.392047 -0.186908
7.35764 9.22351 5.50939 0.003497 -0.575735 -0.433736
9.15087 5.83399 1.39858 0.356163 0.692837 0.403756
3.25384 6.74870 9.89792 -0.083190 0.027198 -0.051938
9.22784 9.34857 0.30756 0.125459 0.460235 -0.003770
2.89993 9.46638 5.40468 -0.049013 -0.143223 -0.005173
1.20491 9.01686 8.53910 0.183508 0.188603 0.511687
5.40493 2.28601 4.11831 -0.209330 -0.139962 0.293487
7.35972 2.07834 0.26233 -0.057435 0.086318 -0.272705
1.11673 1.91509 6.68304 -0.009467 0.375582 0.384216
2.72259 5.25326 2.44115 -0.068440 0.200516 0.169204
6.88277 9.53784 8.43194 0.022361 -0.027239 -0.105833
8.03275 1.13622 3.80406 -0.187473 0.100458 0.126086
1.14903 4.99473 0.47466 -0.003041 0.006997 -0.010048
8.49564 0.80758 7.65901 -0.159182 0.067421 -0.048438
7.79905 9.21772 6.51435 0.040601 -0.005346 0.076282
9.52863 4.81370 1.34413 0.069596 -0.042347 0.013640
7.69661 0.15021 9.64369 0.255499 0.155152 0.015245
9.74456 1.06031 4.04660 0.157303 0.118757 0.131700
0.82169 3.80918 1.75661 0.144767 0.018415 -0.038033
9.38497 10.22323 8.83390 -0.015711 -0.134671 0.136938
6.81961 10.17493 5.42484 -0.054409 0.109673 -0.011473
8.21681 5.82630 0.82322 -0.095468 0.039005 -0.043030
4.90380 7.99610 8.54475 0.048096 -0.079727 0.005404
2.76072 6.69979 3.26242 -0.114201 0.180118 -0.136341
0.83135 10.01547 1.72282 0.247971 0.307345 0.054355
9.22181 3.15539 2.47235 -0.022141 -0.246338 -0.153005
1.72802 8.80617 3.83185 0.078229 -0.117238 -0.268221
0.52678 2.04628 2.35362 0.108420 -0.184185 -0.122475
6.55488 4.05975 0.90537 -0.012334 -0.022873 -0.008166
6.22963 5.77261 1.19922 0.028596 0.089665 0.002932
10.02228 2.75611 7.22673 -0.155432 0.004958 -0.129559
-----------------------------------------------------------------------------------
total drift: 0.012826 -0.023118 -0.036651
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.6495014581 eV
energy without entropy= -667.6617799232 energy(sigma->0) = -667.65359428
d Force = 0.9051273E-01[ 0.406E-03, 0.181E+00] d Energy = 0.8964190E-01 0.871E-03
d Force = 0.5570079E+02[ 0.553E+02, 0.561E+02] d Ewald = 0.5570037E+02 0.418E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) : 0.1803048E-02 (-0.1742087E+02)
number of electron 390.0000023 magnetization
augmentation part 20.0497813 magnetization
free energy = -0.667647705152E+03 energy without entropy= -0.667661211421E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.3044236E+00 (-0.3879560E+00)
number of electron 390.0000024 magnetization
augmentation part 20.0529230 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9157
0.9157
free energy = -0.667952128737E+03 energy without entropy= -0.667965183132E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.4275956E-01 (-0.9407203E-02)
number of electron 390.0000024 magnetization
augmentation part 20.0375148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3623
1.1050 1.6196
free energy = -0.667909369173E+03 energy without entropy= -0.667921987843E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 4) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1304504E-01 (-0.6604109E-02)
number of electron 390.0000024 magnetization
augmentation part 20.0427264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
1.9242 1.0379 1.0379
free energy = -0.667896324135E+03 energy without entropy= -0.667908754654E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 5) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) :-0.8449495E-03 (-0.1350464E-02)
number of electron 390.0000024 magnetization
augmentation part 20.0412367 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
2.2720 1.1473 1.1473 0.8017
free energy = -0.667897169084E+03 energy without entropy= -0.667909669916E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 6) ---------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.1134028E-03 (-0.2901497E-03)
number of electron 390.0000024 magnetization
augmentation part 20.0379967 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3047
2.2850 1.1984 1.1984 0.9209 0.9209
free energy = -0.667897282487E+03 energy without entropy= -0.667909812135E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 7) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.1192825E-03 (-0.4030260E-04)
number of electron 390.0000024 magnetization
augmentation part 20.0397434 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
2.5188 1.3334 1.3334 1.0510 1.0510 0.7617
free energy = -0.667897163205E+03 energy without entropy= -0.667909695433E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 8) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.1218768E-04 (-0.3028435E-04)
number of electron 390.0000024 magnetization
augmentation part 20.0400240 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3092
2.5894 1.4790 1.4790 0.9286 0.9286 0.8798 0.8798
free energy = -0.667897151017E+03 energy without entropy= -0.667909678748E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 9) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) : 0.1068037E-04 (-0.3465457E-05)
number of electron 390.0000024 magnetization
augmentation part 20.0400013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
2.6246 1.7636 0.9691 0.9691 1.2703 1.1393 0.9913 0.7373
free energy = -0.667897140337E+03 energy without entropy= -0.667909664321E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 4( 10) ---------------------------------------
eigenvalue-minimisations : 3768
total energy-change (2. order) : 0.3131681E-05 (-0.3422182E-05)
number of electron 390.0000024 magnetization
augmentation part 20.0400013 magnetization
free energy = -0.667897137205E+03 energy without entropy= -0.667909661022E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1416 2 -73.2665 3 -73.0966 4 -72.7066 5 -73.5067
6 -72.9838 7 -73.3321 8 -73.2229 9 -72.9008 10 -72.9556
11 -73.2703 12 -73.3794 13 -73.0031 14 -73.2911 15 -73.5829
16 -73.1570 17 -73.2012 18 -73.1412 19 -73.7411 20 -73.4239
21 -72.9830 22 -73.1764 23 -73.0461 24 -72.8829 25 -73.1110
26 -73.1005 27 -73.5389 28 -73.5766 29 -73.2099 30 -73.5131
31 -73.1559 32 -73.5601 33 -31.4182 34 -31.4432 35 -31.6815
36 -86.0029 37 -86.1432 38 -86.5757 39 -86.5921 40 -87.2530
41 -87.2596 42 -87.2317 43 -87.9877 44 -87.1607 45 -86.7056
46 -87.6512 47 -86.6886 48 -86.9254 49 -87.0586 50 -87.4201
51 -87.8782 52 -86.6773 53 -87.1554 54 -87.0525 55 -87.3737
56 -87.8566 57 -87.3842 58 -86.5014 59 -65.0352 60 -65.4422
61 -65.3093 62 -65.6678 63 -65.3299 64 -65.1203 65 -65.4543
66 -65.2488 67 -50.5731 68 -50.5757 69 -50.7069 70 -51.0871
71 -50.8977 72 -50.4237 73 -50.6571 74 -35.7684 75 -36.1058
76 -36.2860 77 -36.0926 78 -35.8019 79 -36.2468 80 -36.0824
81 -35.6337 82 -34.8072 83 -34.7113 84 -34.2579 85 -34.8719
86 -34.7526 87 -34.5415 88 -34.7930 89 -34.5133 90 -34.4219
91 -34.6926 92 -34.6623 93 -34.7013 94 -32.7772 95 -33.1882
96 -33.5312 97 -32.9477 98 -33.1189 99 -33.8556 100 -34.7190
101 -34.6699 102 -34.4089
E-fermi : 2.2983 XC(G=0): -8.8735 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0970 2.00000
2 -18.5919 2.00000
3 -18.4751 2.00000
4 -18.1935 2.00000
5 -18.1619 2.00000
6 -18.0833 2.00000
7 -18.0216 2.00000
8 -17.9409 2.00000
9 -17.7812 2.00000
10 -17.6544 2.00000
11 -17.5629 2.00000
12 -17.4673 2.00000
13 -17.3738 2.00000
14 -17.3487 2.00000
15 -17.2616 2.00000
16 -17.2039 2.00000
17 -17.1564 2.00000
18 -17.0902 2.00000
19 -17.0713 2.00000
20 -17.0306 2.00000
21 -17.0289 2.00000
22 -16.9961 2.00000
23 -16.9712 2.00000
24 -16.9206 2.00000
25 -16.8673 2.00000
26 -16.8523 2.00000
27 -16.8265 2.00000
28 -16.7711 2.00000
29 -16.6406 2.00000
30 -16.6058 2.00000
31 -16.5743 2.00000
32 -16.4519 2.00000
33 -14.2126 2.00000
34 -13.8647 2.00000
35 -13.6023 2.00000
36 -13.2787 2.00000
37 -13.1877 2.00000
38 -13.0744 2.00000
39 -12.9728 2.00000
40 -12.9527 2.00000
41 -10.1850 2.00000
42 -10.0796 2.00000
43 -9.8592 2.00000
44 -9.7550 2.00000
45 -9.6344 2.00000
46 -9.5199 2.00000
47 -8.6712 2.00000
48 -8.2621 2.00000
49 -8.0893 2.00000
50 -7.7203 2.00000
51 -7.6159 2.00000
52 -7.4048 2.00000
53 -7.3037 2.00000
54 -7.1894 2.00000
55 -6.9833 2.00000
56 -6.8464 2.00000
57 -6.7149 2.00000
58 -6.5789 2.00000
59 -6.5409 2.00000
60 -6.4317 2.00000
61 -6.3994 2.00000
62 -6.1541 2.00000
63 -6.0605 2.00000
64 -5.9247 2.00000
65 -5.7924 2.00000
66 -5.7191 2.00000
67 -5.6051 2.00000
68 -5.4125 2.00000
69 -5.3566 2.00000
70 -5.2654 2.00000
71 -5.1789 2.00000
72 -5.0732 2.00000
73 -5.0142 2.00000
74 -4.9402 2.00000
75 -4.8190 2.00000
76 -4.7927 2.00000
77 -4.7350 2.00000
78 -4.7178 2.00000
79 -4.5734 2.00000
80 -4.4970 2.00000
81 -4.4750 2.00000
82 -4.4340 2.00000
83 -4.2822 2.00000
84 -4.1670 2.00000
85 -4.1361 2.00000
86 -4.0441 2.00000
87 -4.0126 2.00000
88 -3.9447 2.00000
89 -3.9058 2.00000
90 -3.7884 2.00000
91 -3.7183 2.00000
92 -3.6754 2.00000
93 -3.6000 2.00000
94 -3.5299 2.00000
95 -3.4923 2.00000
96 -3.4415 2.00000
97 -3.3652 2.00000
98 -3.3165 2.00000
99 -3.2542 2.00000
100 -3.1930 2.00000
101 -3.1447 2.00000
102 -3.0558 2.00000
103 -3.0185 2.00000
104 -2.9256 2.00000
105 -2.8585 2.00000
106 -2.8197 2.00000
107 -2.7678 2.00000
108 -2.7133 2.00000
109 -2.6229 2.00000
110 -2.5829 2.00000
111 -2.5571 2.00000
112 -2.4974 2.00000
113 -2.4719 2.00000
114 -2.3821 2.00000
115 -2.3282 2.00000
116 -2.2707 2.00000
117 -2.2243 2.00000
118 -2.1375 2.00000
119 -2.1029 2.00000
120 -2.0626 2.00000
121 -2.0009 2.00000
122 -1.9878 2.00000
123 -1.9064 2.00000
124 -1.8453 2.00000
125 -1.8086 2.00000
126 -1.7832 2.00000
127 -1.7415 2.00000
128 -1.7001 2.00000
129 -1.6601 2.00000
130 -1.6248 2.00000
131 -1.5756 2.00000
132 -1.5009 2.00000
133 -1.4850 2.00000
134 -1.4251 2.00000
135 -1.3995 2.00000
136 -1.3666 2.00000
137 -1.3000 2.00000
138 -1.2744 2.00000
139 -1.2512 2.00000
140 -1.2057 2.00000
141 -1.0897 2.00000
142 -1.0659 2.00000
143 -1.0362 2.00000
144 -1.0217 2.00000
145 -0.9684 2.00000
146 -0.9391 2.00000
147 -0.9185 2.00000
148 -0.9074 2.00000
149 -0.8332 2.00000
150 -0.8071 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4440.83198 -3958.22837 -3428.59899 553.55041 -49.88219 139.22495
Hartree 2600.63069 2785.15494 3108.52976 63.82679 -44.15114 134.44242
E(xc) -1682.20756 -1680.92909 -1680.94804 0.83560 -0.25221 0.22800
Local -3486.41156 -4123.96788 -4959.55590 -564.11047 103.87526 -258.25785
n-local -250.22510 -236.94558 -239.41241 22.11332 -1.89154 -3.21151
augment 114.36410 111.77428 110.81526 -4.27919 -0.52060 0.39865
Kinetic 6633.45191 6569.15444 6566.05467 -91.93535 -6.37699 -3.06133
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.0574472 -44.8152229 -33.9436167 -19.9988920 0.8005832 9.7633353
in kB -31.8838435 -64.7800058 -49.0651958 -28.9082203 1.1572359 14.1128142
external PRESSURE = -48.5763484 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
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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0.156E+02 0.155E+02 -.772E+01 -.234E+02 -.189E+02 -.165E+01 0.769E+01 0.397E+01 0.998E+01 0.109E-02 0.580E-02 0.453E-02
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0.880E+02 -.204E+02 0.569E+00 -.918E+02 0.176E+02 -.384E+01 0.346E+01 0.280E+01 0.305E+01 0.808E-03 0.516E-03 -.766E-03
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-.103E+01 0.288E+02 0.109E+02 0.315E+01 -.271E+02 -.982E+01 -.194E+01 -.167E+01 -.958E+00 0.497E-03 -.200E-02 -.159E-02
0.499E+02 -.379E+02 0.282E+02 -.556E+02 0.407E+02 -.300E+02 0.597E+01 -.293E+01 0.183E+01 -.149E-03 -.438E-03 -.105E-02
-.259E+02 -.551E+02 -.139E+01 0.276E+02 0.606E+02 0.159E+01 -.193E+01 -.622E+01 -.259E+00 0.346E-03 -.741E-05 -.102E-02
0.379E+02 0.705E+02 0.321E+01 -.406E+02 -.759E+02 -.417E+01 0.300E+01 0.595E+01 0.105E+01 0.110E-03 0.250E-03 0.939E-03
-.410E+02 -.253E+02 -.512E+02 0.433E+02 0.270E+02 0.559E+02 -.276E+01 -.206E+01 -.546E+01 0.205E-03 -.162E-03 -.985E-03
0.192E+02 0.222E+02 -.395E+02 -.219E+02 -.243E+02 0.444E+02 0.302E+01 0.232E+01 -.546E+01 -.437E-03 0.770E-03 0.126E-02
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0.105E+02 -.493E+02 -.369E+02 -.112E+02 0.538E+02 0.416E+02 0.758E+00 -.478E+01 -.497E+01 -.169E-05 -.627E-03 0.783E-03
-.122E+02 0.268E+02 0.354E+02 0.127E+02 -.287E+02 -.405E+02 -.425E+00 0.177E+01 0.497E+01 0.909E-04 0.151E-03 -.636E-03
0.216E+02 -.172E+02 -.147E+02 -.262E+02 0.197E+02 0.168E+02 0.431E+01 -.237E+01 -.201E+01 -.234E-04 0.694E-03 0.120E-02
0.180E+02 -.332E+02 0.215E+02 -.204E+02 0.375E+02 -.246E+02 0.227E+01 -.415E+01 0.290E+01 0.308E-03 -.287E-03 -.764E-03
0.282E+02 0.133E+02 0.114E+02 -.332E+02 -.126E+02 -.136E+02 0.500E+01 -.679E+00 0.206E+01 0.227E-03 0.611E-03 -.401E-03
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0.377E+02 0.818E+01 -.347E+02 -.417E+02 -.100E+02 0.385E+02 0.397E+01 0.176E+01 -.359E+01 0.647E-03 0.282E-03 0.688E-04
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0.412E+01 -.314E+02 0.493E+01 -.668E+01 0.362E+02 -.536E+01 0.251E+01 -.479E+01 0.364E+00 -.753E-04 0.372E-03 0.883E-03
0.366E+02 0.718E+01 0.233E+02 -.410E+02 -.734E+01 -.262E+02 0.446E+01 0.306E+00 0.285E+01 0.241E-03 -.534E-03 -.661E-03
0.257E+02 -.935E+01 -.197E+01 -.272E+02 0.119E+02 0.696E-01 0.139E+01 -.249E+01 0.178E+01 -.569E-03 -.426E-03 -.945E-03
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0.118E+02 0.193E+02 0.841E+01 -.132E+02 -.221E+02 -.892E+01 0.152E+01 0.288E+01 0.514E+00 0.343E-03 0.193E-03 -.220E-03
-.452E+01 -.183E+02 -.115E+02 0.494E+01 0.210E+02 0.129E+02 -.385E+00 -.272E+01 -.137E+01 0.303E-03 0.254E-03 0.571E-03
0.809E+01 -.656E+00 -.198E+02 -.935E+01 0.240E+01 0.221E+02 0.123E+01 -.170E+01 -.239E+01 0.329E-03 -.164E-03 0.103E-02
0.111E+02 -.133E+02 -.166E+02 -.127E+02 0.157E+02 0.177E+02 0.143E+01 -.235E+01 -.109E+01 0.362E-03 0.482E-03 0.509E-03
-.332E+02 0.150E+02 0.245E+02 0.366E+02 -.183E+02 -.268E+02 -.353E+01 0.326E+01 0.235E+01 -.132E-03 0.253E-03 -.572E-03
-.174E+02 -.356E+02 0.113E+02 0.194E+02 0.406E+02 -.121E+02 -.198E+01 -.492E+01 0.781E+00 -.212E-03 -.578E-03 -.310E-03
-.245E+02 0.147E+02 -.195E+01 0.269E+02 -.161E+02 0.370E+01 -.223E+01 0.124E+01 -.160E+01 0.597E-03 0.433E-03 -.306E-03
-----------------------------------------------------------------------------------------------
0.357E+02 -.394E+02 -.492E+02 0.654E-12 0.114E-12 0.125E-12 -.358E+02 0.394E+02 0.492E+02 0.250E-02 0.479E-02 0.490E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13243 5.69230 8.34149 0.022632 -0.154280 -0.126382
2.35559 0.98866 3.33909 0.131809 -0.040767 0.282153
2.31102 1.42161 0.60622 0.195198 -0.159645 0.187873
3.65622 3.56920 9.82766 0.194143 -0.052759 -0.180192
5.82473 4.07416 6.62901 0.027985 0.040788 -0.041257
6.28856 8.25745 1.60540 0.100751 0.015060 -0.138044
6.04363 6.45705 6.07513 -0.131854 -0.003613 -0.120461
4.26375 0.42626 8.38960 -0.083543 -0.141700 0.051356
5.02028 1.36586 0.57516 0.032599 0.019929 -0.196408
8.56314 7.87914 3.38542 0.092936 -0.039711 0.155559
6.28636 2.16117 8.57186 0.117429 0.098381 0.119946
5.45943 1.32273 6.29315 0.303560 0.391936 -0.311262
0.89286 6.91620 9.59342 0.063014 0.140355 0.146127
1.23062 2.64109 8.89188 -0.126226 -0.014516 -0.172438
2.25005 5.00112 4.80466 0.045264 -0.067522 -0.024390
4.55046 4.74120 4.13215 -0.072623 -0.138543 0.047627
9.20078 6.28735 8.46899 -0.037460 0.101806 0.052258
1.03664 7.73475 1.64231 -0.015002 0.016651 -0.203747
7.78307 2.39689 6.13698 -0.177768 -0.105612 -0.016031
9.18350 3.85625 9.08046 0.255748 -0.441725 0.345149
7.39259 5.26724 3.67229 -0.174601 -0.059607 -0.123801
5.20050 8.03466 4.05585 0.119956 0.023433 0.136335
5.04583 8.85013 6.69208 -0.008703 -0.043696 -0.014865
10.05020 9.27693 5.35820 -0.060265 0.051003 0.050539
3.62012 8.73430 2.06873 -0.026312 -0.003374 -0.051794
5.59913 0.07660 2.83168 -0.054158 0.099165 -0.002933
0.75661 6.00886 6.73151 0.054217 0.066657 -0.090748
10.20482 3.80601 5.15721 0.015728 -0.105978 -0.008484
10.13163 6.07782 4.15049 0.086192 -0.130704 0.073779
3.22263 2.82434 5.00305 -0.056243 -0.041671 -0.036471
9.80700 1.76193 0.32435 -0.238021 0.074510 0.019296
8.53321 4.70341 6.95227 -0.388522 0.385630 -0.234481
8.95416 4.94765 8.23455 0.255721 -0.059521 0.095898
6.02214 5.41435 6.99774 -0.034360 0.250701 0.039590
3.37063 4.17002 4.61923 -0.122908 -0.136653 -0.068768
5.52517 6.90287 9.31444 0.469968 0.308909 0.270517
4.11899 4.77225 0.58556 0.434654 -0.347965 -0.028811
2.26990 7.98314 2.69626 -0.020388 0.022423 -0.004466
7.11737 8.32929 0.14254 -0.244231 -0.301527 -0.151119
2.47987 1.33721 4.93082 -0.096741 0.064730 -0.025747
5.94353 4.38934 3.21465 0.078251 0.174293 -0.233287
5.49622 0.89642 9.41010 0.129769 -0.108124 0.078578
0.68834 5.25387 5.23729 -0.189630 0.225311 0.079185
4.52009 0.05002 6.78561 0.205090 0.073899 0.178342
2.21054 2.87509 10.19091 0.011798 0.233233 0.350728
9.96264 2.29050 9.09880 -0.208167 -0.073004 -0.129430
8.76259 9.25767 4.29062 -0.073030 0.198017 -0.194621
5.93494 1.45570 1.99484 -0.354437 -0.101225 -0.178552
10.21052 7.20455 0.59652 -0.075683 -0.213586 0.105597
9.10312 3.34754 6.26453 0.031032 -0.146672 -0.061794
6.31801 2.54329 6.96142 0.006454 -0.022979 0.060090
1.50485 0.98851 1.95358 -0.071498 0.005670 0.060211
5.91600 8.02177 5.55126 0.223591 0.124188 -0.098568
0.22493 10.11843 6.69465 -0.032832 -0.028230 0.066337
5.16785 8.85574 2.62715 0.063139 0.112339 0.044493
0.32313 7.00718 8.02089 -0.105262 0.028783 -0.224363
8.74170 6.23816 3.21927 -0.081177 -0.120642 -0.047788
9.00451 1.80185 1.83529 0.264528 -0.295286 0.425319
4.15888 6.30713 10.18659 -0.307242 0.201490 -0.173402
8.91965 8.34954 0.27323 -0.108754 0.841809 0.069578
3.38700 0.03505 5.56185 -0.147092 -0.293916 -0.209680
0.77222 8.67623 7.64504 0.172054 0.269568 0.580735
5.88549 2.64306 3.25690 -0.379217 -0.243060 0.647033
7.42322 1.69358 1.22754 0.163608 0.159969 -0.714275
1.06592 1.15479 5.96416 -0.063078 0.510612 0.620156
2.84112 4.52755 1.70848 0.107627 0.484054 0.733017
5.82154 4.75511 1.38099 -0.293534 -0.010759 0.121931
6.79355 9.90360 9.47796 -0.031186 -0.032920 0.289721
8.94263 0.63966 3.40876 0.103076 -0.370321 -0.352735
1.60147 4.15865 1.04492 -0.282615 -0.061655 -0.221117
9.50936 0.66586 8.07607 0.338842 0.276334 0.018739
7.35608 9.20538 5.49646 -0.078041 -0.232259 -0.100436
9.16142 5.85851 1.41270 0.184537 0.045499 0.154629
3.26773 6.74113 9.90111 0.251086 -0.145861 0.062605
9.22670 9.34753 0.30691 -0.214916 -0.703770 -0.056995
2.90729 9.47799 5.40739 0.282747 0.515880 0.092454
1.20364 9.01775 8.54226 -0.427771 -0.340877 -0.743008
5.40526 2.28746 4.11392 0.304004 0.204052 -0.653790
7.35842 2.07445 0.26961 -0.044340 -0.221968 0.473638
1.11525 1.91558 6.68517 -0.070998 -0.616225 -0.572790
2.72163 5.24825 2.43357 0.014290 -0.227255 -0.212524
6.88214 9.54221 8.44232 -0.001119 -0.090602 -0.133739
8.03774 1.13331 3.80369 -0.244384 0.106238 0.081822
1.15527 4.98356 0.48239 -0.111594 0.172059 -0.182709
8.50400 0.80865 7.66306 -0.017635 0.083666 -0.059356
7.79471 9.21710 6.50274 0.070669 -0.062266 0.104867
9.52680 4.82708 1.34551 0.089263 0.128534 0.092806
7.69398 0.14787 9.64205 0.123291 0.084007 0.040839
9.73933 1.05897 4.04292 0.116815 0.041167 0.032746
0.83942 3.81472 1.74529 -0.017006 -0.096598 0.204590
9.38642 10.22950 8.82868 0.065234 -0.043289 0.077213
6.82472 10.16579 5.42569 -0.054191 0.010062 -0.071314
8.22624 5.82853 0.82997 -0.011939 0.139178 0.043395
4.91146 7.98514 8.54995 -0.103637 0.096863 -0.114369
2.75225 6.71628 3.25224 -0.029800 -0.148505 -0.032158
0.84719 10.03749 1.72690 0.139253 0.037427 -0.000299
9.21992 3.13533 2.46155 0.033038 -0.006296 -0.049322
1.73495 8.79594 3.81203 -0.031979 0.048710 -0.058035
0.53621 2.03130 2.34504 -0.152199 0.100597 -0.028210
6.54379 4.06849 0.91180 -0.103228 -0.081113 0.034806
6.22496 5.76205 1.20191 -0.060932 0.072100 0.037676
10.00926 2.75957 7.21533 0.157483 -0.247324 0.143887
-----------------------------------------------------------------------------------
total drift: -0.042883 -0.017544 -0.006470
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.8971372049 eV
energy without entropy= -667.9096610216 energy(sigma->0) = -667.90131181
d Force = 0.2488739E+00[-0.185E+00, 0.683E+00] d Energy = 0.2476357E+00 0.124E-02
d Force =-0.1353716E+03[-0.138E+03,-0.133E+03] d Ewald =-0.1353921E+03 0.205E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.247636 1 .order -0.248874 -0.683083 0.185336
(g-gl).g = 0.867E+00 g.g = 0.866E+00 gl.gl = 0.124E+01
g(Force) = 0.866E+00 g(Stress)= 0.000E+00 ortho =-0.133E-02
gamma = 0.70052
trial = 0.78985
opt step = 0.62014 (harmonic = 0.62128) maximal distance =0.02896925
next E = -667.917060 (d E = -0.26756)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.8832562E-02 (-0.8047099E+00)
number of electron 390.0000030 magnetization
augmentation part 20.0164116 magnetization
free energy = -0.667905972898E+03 energy without entropy= -0.667918290339E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 2) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.1363520E-01 (-0.1814282E-01)
number of electron 390.0000030 magnetization
augmentation part 20.0234195 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9293
0.9293
free energy = -0.667919608095E+03 energy without entropy= -0.667931968928E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 3) ---------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.1995190E-02 (-0.4326291E-03)
number of electron 390.0000030 magnetization
augmentation part 20.0217789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
1.0564 1.7594
free energy = -0.667917612905E+03 energy without entropy= -0.667930027571E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 4) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.5660030E-03 (-0.3559211E-03)
number of electron 390.0000030 magnetization
augmentation part 20.0169383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
1.9968 0.9446 0.9446
free energy = -0.667917046902E+03 energy without entropy= -0.667929489496E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 5) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.3895544E-04 (-0.7137304E-04)
number of electron 390.0000030 magnetization
augmentation part 20.0181384 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
2.2518 1.0349 1.0349 0.8070
free energy = -0.667917085858E+03 energy without entropy= -0.667929515825E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 6) ---------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.1191751E-05 (-0.1595196E-04)
number of electron 390.0000030 magnetization
augmentation part 20.0190148 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
2.3114 1.1574 1.1574 0.9191 0.9191
free energy = -0.667917087049E+03 energy without entropy= -0.667929511156E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 5( 7) ---------------------------------------
eigenvalue-minimisations : 2712
total energy-change (2. order) : 0.4691035E-05 (-0.1769672E-05)
number of electron 390.0000030 magnetization
augmentation part 20.0190148 magnetization
free energy = -0.667917082358E+03 energy without entropy= -0.667929503789E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1391 2 -73.2629 3 -73.0987 4 -72.7304 5 -73.4776
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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 489.17205 489.17205 489.17205
Ewald -4446.53553 -3971.93789 -3438.71854 545.57996 -47.13004 142.78986
Hartree 2596.77587 2774.23310 3096.72670 60.48666 -43.57846 135.34089
E(xc) -1681.54717 -1680.28360 -1680.29424 0.82602 -0.25699 0.22635
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-------------------------------------------------------------------------------------
Total -25.0922576 -47.4477938 -36.5203817 -19.8755529 0.9257086 10.0563951
in kB -36.2706349 -68.5853636 -52.7898867 -28.7299348 1.3381035 14.5364297
external PRESSURE = -52.5486284 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
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-----------------------------------------------------------------------------------------------
0.366E+02 -.391E+02 -.489E+02 0.213E-13 0.899E-12 -.233E-12 -.366E+02 0.391E+02 0.489E+02 0.717E-02 -.924E-02 -.879E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13616 5.68797 8.34315 -0.035557 -0.048288 -0.058459
2.35866 0.98764 3.33721 0.075791 -0.027396 0.240240
2.31368 1.41666 0.60396 0.154053 -0.061280 0.153755
3.66002 3.56835 9.82211 0.131326 -0.031239 -0.090243
5.82000 4.07336 6.62503 0.082169 0.045135 0.014146
6.29101 8.25402 1.60646 0.055880 0.052144 -0.126639
6.04554 6.45447 6.07339 -0.135354 0.054212 -0.094479
4.25720 0.42672 8.39276 0.001992 -0.125108 0.000620
5.01462 1.36713 0.57664 0.082749 0.007646 -0.163961
8.56068 7.88009 3.38110 0.106819 -0.033808 0.184243
6.28962 2.16479 8.57497 0.045534 0.025967 0.084126
5.45996 1.32312 6.28940 0.214165 0.282492 -0.222116
0.89900 6.91399 9.59305 -0.013046 0.139843 0.154649
1.23126 2.64157 8.88396 -0.068443 -0.010474 -0.032177
2.25235 5.00418 4.80386 -0.008757 -0.085509 -0.009128
4.55157 4.74624 4.13322 -0.049563 -0.166175 0.012344
9.19625 6.29176 8.47188 0.027086 0.056951 0.008806
1.03555 7.73556 1.64264 0.013510 0.007431 -0.164554
7.78413 2.39136 6.13256 -0.173455 -0.015544 0.043108
9.18078 3.85695 9.08403 0.251156 -0.382338 0.250285
7.39330 5.26666 3.67634 -0.155021 -0.039796 -0.148772
5.19669 8.02981 4.05593 0.142685 0.080475 0.103230
5.04468 8.84632 6.69634 0.003363 0.003560 -0.056131
10.05346 9.27325 5.35716 -0.086080 0.070081 0.038366
3.61796 8.73710 2.06297 0.006407 -0.033543 0.021457
5.59981 0.07677 2.83756 -0.048957 0.090634 -0.078127
0.75888 6.00723 6.73346 0.014475 0.079776 -0.099288
10.20677 3.80135 5.15147 -0.004581 -0.019763 0.053323
10.13394 6.08079 4.15007 0.018275 -0.122609 0.040656
3.22548 2.82538 5.00629 -0.085637 -0.077835 -0.070295
9.81036 1.75942 0.32375 -0.242358 0.088587 0.053475
8.53058 4.70567 6.94974 -0.314948 0.314121 -0.197899
8.95030 4.95005 8.23475 0.277044 -0.101249 0.114776
6.02283 5.41437 6.99922 -0.044262 0.178958 -0.027617
3.37306 4.17152 4.61896 -0.152370 -0.138879 -0.045971
5.52613 6.90525 9.31569 0.402279 0.212993 0.205898
4.12029 4.77106 0.58432 0.356886 -0.262169 0.021512
2.27003 7.98306 2.69874 -0.016652 0.011056 -0.020664
7.11847 8.32692 0.14119 -0.210996 -0.214574 -0.126734
2.47940 1.33661 4.92959 -0.083027 0.082254 0.039787
5.94499 4.39074 3.21535 0.048787 0.124780 -0.199623
5.49360 0.89673 9.41278 0.182606 -0.105699 -0.003436
0.68778 5.25459 5.23589 -0.118857 0.155832 0.108602
4.51827 0.04817 6.78713 0.201176 0.108783 0.126223
2.21304 2.87383 10.18788 -0.070008 0.223695 0.348896
9.96300 2.28922 9.09726 -0.223960 -0.041719 -0.124074
8.76341 9.25827 4.28801 -0.088602 0.181545 -0.119074
5.93315 1.45657 1.99502 -0.251556 -0.077347 -0.131329
10.21141 7.20307 0.59580 -0.111355 -0.165435 0.084556
9.10351 3.34692 6.26214 0.033554 -0.154530 -0.003352
6.31752 2.54263 6.96150 0.039705 0.015195 0.044596
1.50365 0.98664 1.95094 -0.082660 0.021152 0.114294
5.91614 8.02183 5.55093 0.209325 0.096399 -0.072807
0.22456 10.11796 6.69385 -0.016643 0.012232 0.111573
5.16694 8.85533 2.62632 0.060789 0.092630 0.059235
0.32423 7.00855 8.02213 -0.107345 0.011634 -0.231991
8.74066 6.23853 3.21834 -0.049262 -0.140857 -0.046677
9.00649 1.80220 1.83768 0.210625 -0.250792 0.329338
4.15437 6.31201 10.18762 -0.136748 0.061463 -0.134296
8.92192 8.35645 0.27176 -0.143786 0.475856 0.081303
3.38527 0.02833 5.55886 -0.062204 -0.067924 -0.124969
0.77820 8.67986 7.65016 0.007891 0.126458 0.293100
5.88460 2.64200 3.26490 -0.246104 -0.161911 0.314051
7.42436 1.69435 1.22126 0.098166 0.083885 -0.405059
1.06261 1.16188 5.96789 0.008227 0.227212 0.360127
2.84100 4.52732 1.71595 0.110139 0.334777 0.417911
5.82700 4.75607 1.37890 -0.391917 -0.046255 0.150531
6.79660 9.90367 9.47567 -0.149257 -0.043659 0.319258
8.94324 0.64166 3.41072 0.076257 -0.391285 -0.387610
1.59770 4.15990 1.04594 -0.140892 -0.098736 -0.201495
9.50524 0.66355 8.07718 0.409298 0.302693 -0.026954
7.35641 9.20927 5.49924 -0.059201 -0.306442 -0.174240
9.15915 5.85324 1.40967 0.220838 0.190146 0.207689
3.26475 6.74276 9.90042 0.180404 -0.108332 0.039627
9.22695 9.34775 0.30705 -0.148468 -0.474534 -0.047798
2.90571 9.47550 5.40681 0.215865 0.380333 0.070849
1.20391 9.01756 8.54158 -0.307046 -0.236726 -0.502149
5.40519 2.28715 4.11486 0.204093 0.137112 -0.464031
7.35870 2.07528 0.26804 -0.046221 -0.160083 0.320607
1.11557 1.91547 6.68471 -0.063768 -0.421190 -0.387012
2.72184 5.24933 2.43520 -0.003426 -0.139687 -0.131388
6.88228 9.54127 8.44009 0.003723 -0.077144 -0.128527
8.03667 1.13394 3.80377 -0.232812 0.105150 0.091159
1.15393 4.98596 0.48073 -0.087527 0.136464 -0.145142
8.50221 0.80842 7.66219 -0.048414 0.079906 -0.056923
7.79564 9.21723 6.50524 0.064179 -0.050024 0.099189
9.52719 4.82420 1.34521 0.084435 0.091700 0.075431
7.69454 0.14837 9.64240 0.151626 0.099054 0.035030
9.74045 1.05926 4.04371 0.125309 0.057963 0.053894
0.83561 3.81353 1.74772 0.018054 -0.072014 0.151140
9.38611 10.22815 8.82980 0.047327 -0.062858 0.090083
6.82362 10.16775 5.42551 -0.054518 0.031608 -0.058492
8.22421 5.82805 0.82852 -0.030858 0.117451 0.024466
4.90981 7.98749 8.54883 -0.071029 0.057838 -0.089071
2.75407 6.71274 3.25443 -0.048452 -0.076312 -0.055524
0.84379 10.03276 1.72602 0.162804 0.096922 0.011887
9.22032 3.13964 2.46387 0.020793 -0.058786 -0.072498
1.73346 8.79814 3.81629 -0.007803 0.012251 -0.103948
0.53418 2.03452 2.34688 -0.093060 0.036822 -0.049190
6.54617 4.06662 0.91042 -0.083301 -0.069118 0.025572
6.22597 5.76432 1.20134 -0.041212 0.076486 0.029962
10.01206 2.75883 7.21778 0.087697 -0.190770 0.082953
-----------------------------------------------------------------------------------
total drift: -0.012134 -0.019920 -0.004118
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.9170823583 eV
energy without entropy= -667.9295037892 energy(sigma->0) = -667.92122284
d Force = 0.1981772E-01[-0.186E-03, 0.398E-01] d Energy = 0.1994515E-01-0.127E-03
d Force = 0.2953251E+02[ 0.294E+02, 0.297E+02] d Ewald = 0.2953271E+02-0.203E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1402991E-01 (-0.5063183E+01)
number of electron 389.9999998 magnetization
augmentation part 20.0729690 magnetization
free energy = -0.667931116959E+03 energy without entropy= -0.667943242251E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.8546291E-01 (-0.1155092E+00)
number of electron 389.9999998 magnetization
augmentation part 20.0612209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8953
0.8953
free energy = -0.668016579871E+03 energy without entropy= -0.668028753235E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 3) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.1277400E-01 (-0.3276195E-02)
number of electron 389.9999998 magnetization
augmentation part 20.0559173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
1.1497 1.5070
free energy = -0.668003805867E+03 energy without entropy= -0.668015990174E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 4) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.3996934E-02 (-0.2107891E-02)
number of electron 389.9999998 magnetization
augmentation part 20.0622865 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2861
1.8733 0.9926 0.9926
free energy = -0.667999808933E+03 energy without entropy= -0.668011943967E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 5) ---------------------------------------
eigenvalue-minimisations : 5016
total energy-change (2. order) :-0.4370121E-04 (-0.4129504E-03)
number of electron 389.9999998 magnetization
augmentation part 20.0590258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3417
2.2897 1.1303 1.1303 0.8165
free energy = -0.667999852634E+03 energy without entropy= -0.668012005280E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 6) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.6756645E-04 (-0.1567867E-03)
number of electron 389.9999998 magnetization
augmentation part 20.0582788 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
2.3158 1.1284 1.1284 0.9132 0.9132
free energy = -0.667999920201E+03 energy without entropy= -0.668012089374E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 7) ---------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.3826703E-04 (-0.1814947E-04)
number of electron 389.9999998 magnetization
augmentation part 20.0583271 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.4915 1.0212 1.0212 1.3234 1.3234 0.7637
free energy = -0.667999881934E+03 energy without entropy= -0.668012047247E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 8) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.5967435E-05 (-0.1197275E-04)
number of electron 389.9999998 magnetization
augmentation part 20.0585382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3085
2.5440 1.5848 1.3783 0.9416 0.9416 0.8847 0.8847
free energy = -0.667999875966E+03 energy without entropy= -0.668012039854E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 6( 9) ---------------------------------------
eigenvalue-minimisations : 2656
total energy-change (2. order) : 0.3192272E-05 (-0.1035328E-05)
number of electron 389.9999998 magnetization
augmentation part 20.0585382 magnetization
free energy = -0.667999872774E+03 energy without entropy= -0.668012037292E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1196 2 -73.2613 3 -73.0797 4 -72.6964 5 -73.4472
6 -73.0047 7 -73.3251 8 -73.2255 9 -72.9039 10 -72.9385
11 -73.2741 12 -73.3698 13 -72.9564 14 -73.1919 15 -73.5587
16 -73.0842 17 -73.2861 18 -73.1061 19 -73.7605 20 -73.5239
21 -73.0552 22 -73.1851 23 -73.0149 24 -72.8868 25 -73.0983
26 -73.1399 27 -73.6356 28 -73.5879 29 -73.2310 30 -73.5054
31 -73.0885 32 -73.5206 33 -31.5181 34 -31.4068 35 -31.6356
36 -86.0084 37 -86.1297 38 -86.5388 39 -86.5960 40 -87.1874
41 -87.2654 42 -87.2121 43 -87.9917 44 -87.1463 45 -86.6892
46 -87.6050 47 -86.7083 48 -86.8985 49 -87.0418 50 -87.4434
51 -87.8249 52 -86.6835 53 -87.1202 54 -87.0633 55 -87.3900
56 -87.9018 57 -87.4314 58 -86.4942 59 -64.9676 60 -65.3971
61 -65.2383 62 -65.6779 63 -65.2826 64 -65.0354 65 -65.4335
66 -65.2127 67 -50.6314 68 -50.6057 69 -50.8070 70 -51.1260
71 -50.9306 72 -50.4644 73 -50.7251 74 -35.8237 75 -36.3220
76 -36.3795 77 -36.3367 78 -36.0249 79 -36.4048 80 -36.3358
81 -35.8510 82 -34.7190 83 -34.6310 84 -34.2922 85 -34.8032
86 -34.7153 87 -34.5934 88 -34.7248 89 -34.4692 90 -34.4636
91 -34.6010 92 -34.6342 93 -34.7021 94 -32.7260 95 -33.1496
96 -33.5787 97 -32.9736 98 -33.1144 99 -33.9577 100 -34.7195
101 -34.6834 102 -34.4615
E-fermi : 2.3025 XC(G=0): -8.8684 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0769 2.00000
2 -18.6017 2.00000
3 -18.4766 2.00000
4 -18.1990 2.00000
5 -18.1580 2.00000
6 -18.0923 2.00000
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55 -6.9903 2.00000
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63 -6.0672 2.00000
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88 -3.9554 2.00000
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99 -3.2432 2.00000
100 -3.1810 2.00000
101 -3.1467 2.00000
102 -3.0569 2.00000
103 -3.0228 2.00000
104 -2.9368 2.00000
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106 -2.8224 2.00000
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111 -2.5650 2.00000
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116 -2.2751 2.00000
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120 -2.0610 2.00000
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122 -1.9875 2.00000
123 -1.9154 2.00000
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125 -1.8071 2.00000
126 -1.7894 2.00000
127 -1.7508 2.00000
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130 -1.6158 2.00000
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134 -1.4277 2.00000
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150 -0.8073 2.00000
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155 -0.6444 2.00000
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157 -0.6016 2.00000
158 -0.5415 2.00000
159 -0.4996 2.00000
160 -0.4782 2.00000
161 -0.4316 2.00000
162 -0.3839 2.00000
163 -0.3689 2.00000
164 -0.3165 2.00000
165 -0.3025 2.00000
166 -0.2582 2.00000
167 -0.2404 2.00000
168 -0.2202 2.00000
169 -0.1401 2.00000
170 -0.1143 2.00000
171 -0.0929 2.00000
172 -0.0754 2.00000
173 -0.0146 2.00000
174 0.0854 2.00000
175 0.1200 2.00000
176 0.1602 2.00000
177 0.2121 2.00000
178 0.2133 2.00000
179 0.3290 2.00000
180 0.3448 2.00000
181 0.4468 2.00000
182 0.4596 2.00000
183 0.5064 2.00000
184 0.6475 2.00000
185 0.6910 2.00000
186 0.7876 2.00000
187 0.8469 2.00000
188 0.9981 2.00000
189 1.0156 2.00000
190 1.1112 2.00000
191 1.2265 2.00000
192 1.5244 2.00000
193 1.6598 2.00005
194 1.7633 2.00092
195 2.1433 1.97796
196 5.8116 -0.00000
197 6.3320 -0.00000
198 6.5587 -0.00000
199 6.6808 -0.00000
200 6.7830 -0.00000
201 6.8800 -0.00000
202 6.9109 -0.00000
203 7.0508 -0.00000
204 7.1144 -0.00000
205 7.2626 -0.00000
206 7.4031 -0.00000
207 7.5003 -0.00000
208 7.5362 -0.00000
209 7.6117 -0.00000
210 7.6139 -0.00000
211 7.6330 0.00000
212 7.7114 0.00000
213 7.7449 0.00000
214 7.7937 0.00000
215 7.8924 0.00000
216 7.9971 0.00000
217 8.0501 0.00000
218 8.0607 0.00000
219 8.1910 0.00000
220 8.2201 0.00000
221 8.3436 0.00000
222 8.3947 0.00000
223 8.5530 0.00000
224 8.5695 0.00000
225 8.5881 0.00000
226 8.6065 0.00000
227 8.6351 0.00000
228 8.7002 0.00000
229 8.7518 0.00000
230 8.8417 0.00000
231 8.8909 0.00000
232 8.9443 0.00000
233 9.0255 0.00000
234 9.0985 0.00000
235 9.1285 0.00000
236 9.1988 0.00000
237 9.2919 0.00000
238 9.3083 0.00000
239 9.3568 0.00000
240 9.4047 0.00000
241 9.4276 0.00000
242 9.5155 0.00000
243 9.5528 0.00000
244 9.6021 0.00000
245 9.7106 0.00000
246 9.7920 0.00000
247 9.8111 0.00000
248 9.9093 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.0737 2.00000
2 -18.6304 2.00000
3 -18.4498 2.00000
4 -18.1888 2.00000
5 -18.1329 2.00000
6 -18.1144 2.00000
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10 -17.6665 2.00000
11 -17.5906 2.00000
12 -17.4675 2.00000
13 -17.4022 2.00000
14 -17.3253 2.00000
15 -17.2631 2.00000
16 -17.2004 2.00000
17 -17.1276 2.00000
18 -17.0829 2.00000
19 -17.0626 2.00000
20 -17.0458 2.00000
21 -17.0294 2.00000
22 -17.0102 2.00000
23 -16.9672 2.00000
24 -16.8839 2.00000
25 -16.8658 2.00000
26 -16.8612 2.00000
27 -16.8015 2.00000
28 -16.7775 2.00000
29 -16.6720 2.00000
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31 -16.5355 2.00000
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33 -14.1556 2.00000
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35 -13.5790 2.00000
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229 8.8142 0.00000
230 8.8544 0.00000
231 8.8949 0.00000
232 8.9251 0.00000
233 8.9674 0.00000
234 9.1080 0.00000
235 9.1221 0.00000
236 9.1822 0.00000
237 9.2502 0.00000
238 9.3177 0.00000
239 9.3734 0.00000
240 9.4189 0.00000
241 9.4605 0.00000
242 9.4996 0.00000
243 9.5562 0.00000
244 9.6133 0.00000
245 9.7296 0.00000
246 9.7387 0.00000
247 9.8283 0.00000
248 9.8598 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
12.640 -15.415 -0.036 0.041 0.028 0.046 -0.052 -0.035
-15.415 18.821 0.046 -0.052 -0.036 -0.059 0.066 0.045
-0.036 0.046 -8.901 -0.063 0.023 10.772 0.084 -0.031
0.041 -0.052 -0.063 -8.993 0.008 0.084 10.895 -0.011
0.028 -0.036 0.023 0.008 -8.880 -0.031 -0.011 10.744
0.046 -0.059 10.772 0.084 -0.031 -12.902 -0.114 0.041
-0.052 0.066 0.084 10.895 -0.011 -0.114 -13.067 0.014
-0.035 0.045 -0.031 -0.011 10.744 0.041 0.014 -12.865
total augmentation occupancy for first ion, spin component: 1
3.034 0.590 0.108 -0.183 -0.110 0.044 -0.075 -0.044
0.590 0.153 0.112 -0.150 -0.095 0.021 -0.033 -0.020
0.108 0.112 2.327 0.113 -0.035 0.302 0.089 -0.030
-0.183 -0.150 0.113 2.553 -0.019 0.089 0.453 -0.011
-0.110 -0.095 -0.035 -0.019 2.210 -0.030 -0.011 0.257
0.044 0.021 0.302 0.089 -0.030 0.048 0.025 -0.008
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-0.044 -0.020 -0.030 -0.011 0.257 -0.008 -0.003 0.034
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4460.50677 -3932.53726 -3408.26520 558.60797 -54.08092 131.26740
Hartree 2598.87461 2798.04971 3121.57442 62.70082 -48.62946 130.97184
E(xc) -1682.78142 -1681.53406 -1681.56720 0.82784 -0.27613 0.21246
Local -3468.16409 -4160.61305 -4991.73308 -566.72470 113.06815 -247.93561
n-local -250.97398 -236.42082 -239.17220 22.33060 -1.81147 -3.02079
augment 114.52892 111.80011 110.83684 -4.30586 -0.49762 0.38566
Kinetic 6637.40469 6571.08682 6568.43669 -92.49849 -5.57036 -3.29853
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -22.4459981 -40.9965008 -30.7176849 -19.0618312 2.2021933 8.5824225
in kB -32.4454904 -59.2600770 -44.4021400 -27.5537074 3.1832508 12.4058153
external PRESSURE = -45.3692358 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
10.349000000 0.000000000 0.000000000 0.096627693 0.000000000 0.000000000
0.000000000 10.349000000 0.000000000 0.000000000 0.096627693 0.000000000
0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.110E+02 -.133E+02 -.166E+02 -.127E+02 0.159E+02 0.177E+02 0.145E+01 -.239E+01 -.107E+01 -.812E-03 0.552E-03 0.321E-03
-.334E+02 0.143E+02 0.245E+02 0.366E+02 -.173E+02 -.266E+02 -.346E+01 0.312E+01 0.230E+01 0.120E-02 0.557E-03 -.175E-04
-.179E+02 -.351E+02 0.115E+02 0.197E+02 0.397E+02 -.122E+02 -.199E+01 -.475E+01 0.776E+00 0.129E-02 -.265E-03 0.174E-03
-.245E+02 0.144E+02 -.168E+01 0.269E+02 -.158E+02 0.340E+01 -.225E+01 0.125E+01 -.160E+01 -.662E-03 0.784E-03 -.195E-03
-----------------------------------------------------------------------------------------------
0.348E+02 -.370E+02 -.504E+02 0.249E-13 -.711E-14 -.298E-12 -.349E+02 0.369E+02 0.504E+02 0.315E-01 0.146E-01 0.118E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12765 5.69459 8.33781 0.085892 -0.061347 0.018357
2.35549 0.98861 3.34960 -0.038367 -0.069029 -0.090678
2.31416 1.42401 0.61393 0.150128 -0.067256 0.240085
3.65745 3.56886 9.82955 0.115650 -0.100746 -0.088457
5.83214 4.07655 6.63325 -0.039828 0.084738 -0.070715
6.28830 8.26256 1.59980 -0.006511 -0.024943 0.024176
6.03692 6.46144 6.07331 -0.083623 -0.016604 -0.149656
4.26993 0.42126 8.38668 -0.040823 -0.073079 0.190469
5.02858 1.36495 0.56780 -0.124342 0.041947 -0.189191
8.56933 7.87702 3.39617 0.062939 -0.158594 0.057043
6.28498 2.15874 8.57202 0.177168 0.113813 0.114013
5.46675 1.33266 6.28856 0.095341 0.108781 -0.310199
0.88665 6.92336 9.59941 0.002937 0.076130 -0.160991
1.22754 2.64026 8.89811 -0.061999 0.019544 0.002926
2.24758 4.99514 4.80508 -0.129431 0.034696 0.029408
4.54761 4.73044 4.13161 -0.049952 -0.074630 0.024673
9.20599 6.28530 8.46662 -0.120777 -0.056157 0.121892
1.03816 7.73426 1.63600 -0.000611 0.044079 -0.121525
7.77575 2.40149 6.14267 0.124427 -0.151396 -0.126579
9.19519 3.84165 9.08625 0.011979 0.106624 0.061374
7.38627 5.26634 3.66309 -0.082751 -0.018710 -0.130325
5.20926 8.04214 4.05954 0.065520 0.013849 -0.048368
5.04703 8.85382 6.68605 0.055876 -0.044273 0.002532
10.04402 9.28292 5.36058 -0.051202 0.094695 0.096917
3.62236 8.73046 2.07490 0.049034 0.053240 -0.088537
5.59672 0.07974 2.82334 -0.082529 -0.044833 0.121747
0.75502 6.01328 6.72608 0.072111 0.118526 0.027121
10.20284 3.80965 5.16452 0.052747 -0.153719 -0.052820
10.13014 6.07057 4.15236 -0.012623 -0.056404 -0.026895
3.21685 2.82053 4.99746 -0.015009 0.035788 0.039861
9.79503 1.76751 0.32687 -0.096325 0.017077 -0.073758
8.52417 4.71275 6.94740 -0.022831 0.065711 0.137202
8.96786 4.94171 8.23856 -0.015174 -0.152541 -0.226226
6.01987 5.42085 6.99534 -0.014492 0.120858 0.048117
3.36281 4.16355 4.61780 0.052994 -0.060728 -0.123529
5.53895 6.90840 9.32078 0.005146 0.145012 0.077027
4.13078 4.76380 0.58751 -0.166436 -0.003229 -0.152836
2.26918 7.98363 2.69319 -0.044556 -0.066996 -0.046745
7.10864 8.32368 0.13918 0.060000 -0.082291 -0.027019
2.47729 1.34077 4.93342 -0.066448 -0.083993 0.141209
5.94395 4.39258 3.20672 -0.158915 -0.137529 0.118509
5.50532 0.89228 9.40747 -0.083683 -0.019425 0.070992
0.68453 5.25889 5.24256 -0.004887 -0.011253 -0.119276
4.52914 0.05572 6.78879 -0.011484 0.052115 -0.241442
2.20566 2.88443 10.20645 0.134902 -0.206342 -0.229175
9.95415 2.29018 9.09571 0.229270 -0.215731 0.157328
8.75859 9.26374 4.28871 0.054209 -0.042167 -0.177230
5.92744 1.45208 1.98988 0.081752 0.218665 -0.233024
10.20563 7.19989 0.60028 -0.018551 0.232538 -0.038877
9.10397 3.34247 6.26665 -0.183527 0.147130 0.074277
6.31992 2.54447 6.96297 -0.086911 0.188562 0.151197
1.50296 0.99102 1.96022 0.210717 0.017415 0.077965
5.92350 8.02524 5.54892 -0.043558 -0.006099 0.036669
0.22466 10.11932 6.69946 0.040252 -0.014162 -0.057352
5.17092 8.85951 2.63009 -0.000874 -0.012112 -0.035653
0.31820 7.00634 8.01128 0.087122 0.173634 0.190548
8.74087 6.23269 3.21844 -0.045891 0.121935 0.154191
9.01035 1.79237 1.84506 -0.095091 -0.205013 0.006293
4.15810 6.30481 10.18074 0.351553 -0.106790 0.013522
8.91229 8.36044 0.27757 -0.285044 -0.408092 0.051778
3.38634 0.03884 5.56010 0.364342 0.253738 0.119122
0.76693 8.67746 7.65095 -0.216944 -0.030807 -0.269737
5.87735 2.63814 3.26087 0.196862 0.199841 -0.428539
7.42575 1.69592 1.21864 0.077564 -0.219903 0.515118
1.06930 1.15647 5.97381 -0.137478 -0.242199 -0.126051
2.84525 4.53998 1.71675 0.004056 -0.395451 -0.304635
5.80216 4.75252 1.38844 0.505698 0.100964 -0.168028
6.78525 9.90194 9.49175 0.455481 -0.061314 -0.286683
8.94484 0.62353 3.39280 -0.060425 0.230242 0.343454
1.59987 4.15388 1.03662 -0.152123 0.481031 0.375970
9.52813 0.67904 8.07404 -0.388201 -0.177518 0.202095
7.35360 9.19057 5.48751 0.083454 0.368508 0.296558
9.17159 5.87036 1.42311 -0.266219 -0.348966 -0.146784
3.27710 6.73566 9.90319 -0.148162 0.052523 -0.077386
9.22106 9.33001 0.30504 0.036318 0.279530 -0.034756
2.91664 9.49419 5.41052 0.003735 -0.042602 0.001640
1.19219 9.00930 8.52458 -0.051096 -0.057582 0.075346
5.41277 2.29275 4.09612 -0.201887 -0.146591 0.245539
7.35647 2.06783 0.28276 -0.045823 0.120895 -0.387625
1.11263 1.90032 6.67149 -0.040348 0.153239 0.167506
2.72132 5.24216 2.42726 -0.123179 0.406753 0.409732
6.88215 9.54027 8.43972 -0.061166 0.039233 0.276182
8.03025 1.13656 3.80694 0.229794 -0.184281 -0.190751
1.15333 4.98630 0.47865 -0.068738 0.056476 -0.141166
8.50392 0.81177 7.66180 0.397143 0.046125 0.073521
7.79619 9.21515 6.50403 -0.046279 -0.095051 -0.193033
9.52951 4.83310 1.34853 0.082051 0.212955 0.112601
7.69898 0.15101 9.64299 -0.167843 -0.126955 0.051952
9.74285 1.06081 4.04415 -0.192015 -0.189903 -0.251604
0.84363 3.81320 1.74853 0.000055 -0.065411 0.116908
9.38844 10.22846 8.83091 0.154937 0.277692 -0.186470
6.82376 10.16511 5.42373 0.058741 -0.270513 -0.065051
8.22701 5.83326 0.83221 0.263284 0.163698 0.229661
4.91040 7.98505 8.54774 -0.016932 0.054993 -0.036782
2.74879 6.71681 3.24817 -0.028902 -0.162644 -0.010052
0.85631 10.04544 1.72815 0.053637 -0.107482 -0.010374
9.22030 3.12916 2.45673 0.051028 0.035168 0.042588
1.73605 8.79434 3.80427 -0.076125 0.104056 0.011736
0.53471 2.02964 2.34152 -0.210146 0.172998 0.022615
6.53853 4.06773 0.91402 -0.292372 0.057013 0.169105
6.22252 5.76272 1.20355 -0.211489 -0.164486 0.091707
10.00985 2.75331 7.21607 0.141108 -0.218899 0.122509
-----------------------------------------------------------------------------------
total drift: -0.028713 -0.023040 -0.023399
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -667.9998727739 eV
energy without entropy= -668.0120372924 energy(sigma->0) = -668.00392761
d Force = 0.8149465E-01[-0.124E+00, 0.287E+00] d Energy = 0.8279042E-01-0.130E-02
d Force =-0.5588265E+02[-0.566E+02,-0.552E+02] d Ewald =-0.5588271E+02 0.652E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.082790 1 .order -0.081495 -0.286837 0.123848
(g-gl).g = 0.376E+00 g.g = 0.379E+00 gl.gl = 0.866E+00
g(Force) = 0.379E+00 g(Stress)= 0.000E+00 ortho = 0.110E-02
gamma = 0.43412
trial = 0.75591
opt step = 0.53094 (harmonic = 0.52795) maximal distance =0.01607853
next E = -668.018268 (d E = -0.10119)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1242434E-01 (-0.4483956E+00)
number of electron 390.0000008 magnetization
augmentation part 20.0424541 magnetization
free energy = -0.668012300307E+03 energy without entropy= -0.668024517157E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 2) ---------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.7497694E-02 (-0.1035945E-01)
number of electron 390.0000008 magnetization
augmentation part 20.0493140 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8982
0.8982
free energy = -0.668019798002E+03 energy without entropy= -0.668031990596E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 3) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.1146204E-02 (-0.2914232E-03)
number of electron 390.0000008 magnetization
augmentation part 20.0485849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
1.0905 1.6143
free energy = -0.668018651797E+03 energy without entropy= -0.668030841207E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 4) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.3548666E-03 (-0.1961505E-03)
number of electron 390.0000008 magnetization
augmentation part 20.0454101 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
1.9442 0.9538 0.9538
free energy = -0.668018296931E+03 energy without entropy= -0.668030501215E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 5) ---------------------------------------
eigenvalue-minimisations : 4936
total energy-change (2. order) :-0.8408286E-05 (-0.3952073E-04)
number of electron 390.0000008 magnetization
augmentation part 20.0466470 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3187
2.2849 1.0865 1.0865 0.8171
free energy = -0.668018305339E+03 energy without entropy= -0.668030504689E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 6) ---------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.4500132E-05 (-0.1374210E-04)
number of electron 390.0000008 magnetization
augmentation part 20.0468835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
2.3376 1.1011 1.1011 0.9223 0.9223
free energy = -0.668018309839E+03 energy without entropy= -0.668030504439E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 7( 7) ---------------------------------------
eigenvalue-minimisations : 2624
total energy-change (2. order) : 0.2674977E-05 (-0.1212602E-05)
number of electron 390.0000008 magnetization
augmentation part 20.0468835 magnetization
free energy = -0.668018307164E+03 energy without entropy= -0.668030502702E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1252 2 -73.2615 3 -73.0846 4 -72.7057 5 -73.4561
6 -72.9990 7 -73.3228 8 -73.2259 9 -72.9088 10 -72.9488
11 -73.2687 12 -73.3702 13 -72.9712 14 -73.2186 15 -73.5594
16 -73.1011 17 -73.2616 18 -73.1152 19 -73.7493 20 -73.4880
21 -73.0359 22 -73.1815 23 -73.0236 24 -72.8883 25 -73.1004
26 -73.1283 27 -73.6065 28 -73.5843 29 -73.2291 30 -73.5009
31 -73.1046 32 -73.5332 33 -31.4921 34 -31.4136 35 -31.6447
36 -86.0119 37 -86.1420 38 -86.5533 39 -86.5968 40 -87.2096
41 -87.2647 42 -87.2227 43 -87.9938 44 -87.1563 45 -86.7035
46 -87.6170 47 -86.7091 48 -86.9136 49 -87.0516 50 -87.4403
51 -87.8385 52 -86.6867 53 -87.1328 54 -87.0614 55 -87.3894
56 -87.8918 57 -87.4241 58 -86.5010 59 -64.9869 60 -65.4091
61 -65.2592 62 -65.6731 63 -65.2955 64 -65.0611 65 -65.4376
66 -65.2217 67 -50.6184 68 -50.5964 69 -50.7802 70 -51.1196
71 -50.9164 72 -50.4550 73 -50.7092 74 -35.8087 75 -36.2719
76 -36.3583 77 -36.2829 78 -35.9683 79 -36.3640 80 -36.2743
81 -35.7917 82 -34.7418 83 -34.6549 84 -34.2812 85 -34.8205
86 -34.7267 87 -34.5838 88 -34.7432 89 -34.4871 90 -34.4489
91 -34.6264 92 -34.6426 93 -34.7065 94 -32.7408 95 -33.1580
96 -33.5624 97 -32.9653 98 -33.1140 99 -33.9253 100 -34.7202
101 -34.6838 102 -34.4393
E-fermi : 2.3000 XC(G=0): -8.8712 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0736 2.00000
2 -18.5890 2.00000
3 -18.4685 2.00000
4 -18.1896 2.00000
5 -18.1507 2.00000
6 -18.0819 2.00000
7 -18.0266 2.00000
8 -17.9344 2.00000
9 -17.7728 2.00000
10 -17.6515 2.00000
11 -17.5646 2.00000
12 -17.4767 2.00000
13 -17.3719 2.00000
14 -17.3498 2.00000
15 -17.2557 2.00000
16 -17.1976 2.00000
17 -17.1334 2.00000
18 -17.0726 2.00000
19 -17.0675 2.00000
20 -17.0424 2.00000
21 -17.0241 2.00000
22 -17.0044 2.00000
23 -16.9637 2.00000
24 -16.8918 2.00000
25 -16.8684 2.00000
26 -16.8524 2.00000
27 -16.8051 2.00000
28 -16.7723 2.00000
29 -16.6603 2.00000
30 -16.6168 2.00000
31 -16.5465 2.00000
32 -16.4968 2.00000
33 -14.1615 2.00000
34 -13.8807 2.00000
35 -13.5815 2.00000
36 -13.3593 2.00000
37 -13.2174 2.00000
38 -13.0308 2.00000
39 -13.0067 2.00000
40 -12.9852 2.00000
41 -10.1860 2.00000
42 -10.0990 2.00000
43 -9.9140 2.00000
44 -9.8193 2.00000
45 -9.6410 2.00000
46 -9.5437 2.00000
47 -8.7301 2.00000
48 -8.2752 2.00000
49 -8.0847 2.00000
50 -7.7232 2.00000
51 -7.6220 2.00000
52 -7.4001 2.00000
53 -7.3042 2.00000
54 -7.1877 2.00000
55 -6.9826 2.00000
56 -6.8560 2.00000
57 -6.7187 2.00000
58 -6.5714 2.00000
59 -6.5456 2.00000
60 -6.4375 2.00000
61 -6.4087 2.00000
62 -6.1633 2.00000
63 -6.0613 2.00000
64 -5.9191 2.00000
65 -5.8007 2.00000
66 -5.7285 2.00000
67 -5.5991 2.00000
68 -5.4219 2.00000
69 -5.3544 2.00000
70 -5.2752 2.00000
71 -5.1779 2.00000
72 -5.0781 2.00000
73 -5.0091 2.00000
74 -4.9386 2.00000
75 -4.8295 2.00000
76 -4.7863 2.00000
77 -4.7234 2.00000
78 -4.7129 2.00000
79 -4.5880 2.00000
80 -4.5026 2.00000
81 -4.4689 2.00000
82 -4.4415 2.00000
83 -4.2798 2.00000
84 -4.1587 2.00000
85 -4.1460 2.00000
86 -4.0488 2.00000
87 -4.0118 2.00000
88 -3.9503 2.00000
89 -3.9113 2.00000
90 -3.7851 2.00000
91 -3.7151 2.00000
92 -3.6816 2.00000
93 -3.5971 2.00000
94 -3.5198 2.00000
95 -3.4871 2.00000
96 -3.4430 2.00000
97 -3.3613 2.00000
98 -3.3176 2.00000
99 -3.2430 2.00000
100 -3.1810 2.00000
101 -3.1434 2.00000
102 -3.0557 2.00000
103 -3.0186 2.00000
104 -2.9320 2.00000
105 -2.8477 2.00000
106 -2.8207 2.00000
107 -2.7553 2.00000
108 -2.7138 2.00000
109 -2.6225 2.00000
110 -2.5894 2.00000
111 -2.5606 2.00000
112 -2.5013 2.00000
113 -2.4694 2.00000
114 -2.3852 2.00000
115 -2.3219 2.00000
116 -2.2707 2.00000
117 -2.2364 2.00000
118 -2.1459 2.00000
119 -2.1029 2.00000
120 -2.0585 2.00000
121 -1.9991 2.00000
122 -1.9852 2.00000
123 -1.9119 2.00000
124 -1.8478 2.00000
125 -1.8043 2.00000
126 -1.7869 2.00000
127 -1.7451 2.00000
128 -1.7102 2.00000
129 -1.6693 2.00000
130 -1.6165 2.00000
131 -1.5738 2.00000
132 -1.5002 2.00000
133 -1.4871 2.00000
134 -1.4248 2.00000
135 -1.4064 2.00000
136 -1.3663 2.00000
137 -1.3045 2.00000
138 -1.2760 2.00000
139 -1.2532 2.00000
140 -1.2163 2.00000
141 -1.0975 2.00000
142 -1.0554 2.00000
143 -1.0367 2.00000
144 -1.0168 2.00000
145 -0.9728 2.00000
146 -0.9385 2.00000
147 -0.9203 2.00000
148 -0.8993 2.00000
149 -0.8331 2.00000
150 -0.8046 2.00000
151 -0.7529 2.00000
152 -0.7332 2.00000
153 -0.7081 2.00000
154 -0.6631 2.00000
155 -0.6427 2.00000
156 -0.6232 2.00000
157 -0.5980 2.00000
158 -0.5394 2.00000
159 -0.4959 2.00000
160 -0.4688 2.00000
161 -0.4302 2.00000
162 -0.3802 2.00000
163 -0.3657 2.00000
164 -0.3111 2.00000
165 -0.2994 2.00000
166 -0.2582 2.00000
167 -0.2354 2.00000
168 -0.2172 2.00000
169 -0.1394 2.00000
170 -0.1105 2.00000
171 -0.0893 2.00000
172 -0.0745 2.00000
173 -0.0053 2.00000
174 0.0870 2.00000
175 0.1242 2.00000
176 0.1628 2.00000
177 0.2137 2.00000
178 0.2192 2.00000
179 0.3279 2.00000
180 0.3536 2.00000
181 0.4471 2.00000
182 0.4738 2.00000
183 0.5056 2.00000
184 0.6515 2.00000
185 0.7006 2.00000
186 0.7895 2.00000
187 0.8545 2.00000
188 0.9996 2.00000
189 1.0196 2.00000
190 1.0971 2.00000
191 1.2248 2.00000
192 1.5120 2.00000
193 1.6655 2.00007
194 1.7628 2.00097
195 2.1409 1.97766
196 5.8098 -0.00000
197 6.3288 -0.00000
198 6.5602 -0.00000
199 6.6831 -0.00000
200 6.7848 -0.00000
201 6.8845 -0.00000
202 6.9072 -0.00000
203 7.0680 -0.00000
204 7.1159 -0.00000
205 7.2590 -0.00000
206 7.4049 -0.00000
207 7.4997 -0.00000
208 7.5391 -0.00000
209 7.6049 -0.00000
210 7.6099 -0.00000
211 7.6360 0.00000
212 7.7151 0.00000
213 7.7429 0.00000
214 7.7960 0.00000
215 7.8896 0.00000
216 7.9975 0.00000
217 8.0488 0.00000
218 8.0585 0.00000
219 8.1923 0.00000
220 8.2159 0.00000
221 8.3379 0.00000
222 8.3916 0.00000
223 8.5491 0.00000
224 8.5686 0.00000
225 8.5789 0.00000
226 8.6020 0.00000
227 8.6330 0.00000
228 8.6934 0.00000
229 8.7493 0.00000
230 8.8335 0.00000
231 8.8858 0.00000
232 8.9345 0.00000
233 9.0156 0.00000
234 9.0925 0.00000
235 9.1216 0.00000
236 9.1924 0.00000
237 9.2908 0.00000
238 9.3079 0.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4456.37906 -3944.31369 -3417.39264 554.76808 -51.95495 134.67005
Hartree 2598.20846 2790.95518 3114.15061 62.03612 -47.10518 132.27414
E(xc) -1682.41141 -1681.15874 -1681.18557 0.82724 -0.27032 0.21670
Local -3470.71632 -4142.27283 -4975.25938 -562.65477 109.34167 -252.18222
n-local -251.00911 -236.82845 -239.41869 22.23238 -1.79347 -3.03368
augment 114.46188 111.77334 110.79649 -4.29602 -0.50935 0.38889
Kinetic 6635.40564 6569.69463 6566.62993 -92.21887 -5.88994 -3.31596
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -23.2678853 -42.9785112 -32.5071978 -19.3058494 1.8184570 9.0179313
in kB -33.6335210 -62.1250554 -46.9888650 -27.9064334 2.6285634 13.0353395
external PRESSURE = -47.5824805 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.153E+02 0.174E+02 -.659E+01 -.229E+02 -.216E+02 -.324E+01 0.750E+01 0.410E+01 0.986E+01 0.209E-02 -.145E-02 -.219E-02
-.119E+02 -.362E+02 -.639E+02 0.217E+02 0.237E+02 0.704E+02 -.978E+01 0.124E+02 -.657E+01 -.751E-03 -.299E-02 -.154E-02
-.198E+02 -.200E+02 0.297E+02 0.170E+02 0.192E+02 -.284E+02 0.311E+01 0.789E+00 -.139E+01 0.160E-02 0.120E-03 -.157E-02
-.693E+01 0.634E+02 0.554E+01 0.375E+01 -.646E+02 -.202E+01 0.345E+01 0.111E+01 -.363E+01 -.647E-04 0.508E-03 -.233E-02
-.309E+02 0.154E+02 0.299E+02 0.321E+02 -.190E+02 -.339E+02 -.121E+01 0.359E+01 0.416E+01 -.516E-03 0.219E-02 0.176E-02
0.863E+02 -.214E+02 0.119E+00 -.898E+02 0.187E+02 -.317E+01 0.337E+01 0.297E+01 0.325E+01 0.230E-02 0.430E-04 0.119E-02
-.250E+02 0.511E+02 -.678E+01 0.286E+02 -.500E+02 0.588E+01 -.372E+01 -.119E+01 0.104E+01 -.311E-02 -.220E-02 0.127E-02
-.377E+02 0.586E+01 -.265E+02 0.388E+02 -.866E+01 0.230E+02 -.105E+01 0.296E+01 0.366E+01 -.210E-02 0.409E-02 0.213E-02
-.477E+00 0.293E+02 0.117E+02 0.254E+01 -.276E+02 -.106E+02 -.218E+01 -.185E+01 -.113E+01 -.171E-02 -.193E-02 -.168E-02
0.507E+02 -.382E+02 0.284E+02 -.569E+02 0.412E+02 -.303E+02 0.616E+01 -.303E+01 0.187E+01 0.215E-03 0.352E-03 0.713E-04
-.268E+02 -.567E+02 -.117E+01 0.289E+02 0.634E+02 0.138E+01 -.211E+01 -.663E+01 -.254E+00 0.192E-03 0.637E-03 -.654E-04
0.384E+02 0.715E+02 0.323E+01 -.414E+02 -.776E+02 -.429E+01 0.312E+01 0.619E+01 0.108E+01 0.483E-03 0.820E-05 -.159E-03
-.419E+02 -.257E+02 -.526E+02 0.447E+02 0.278E+02 0.583E+02 -.296E+01 -.220E+01 -.583E+01 0.850E-03 0.380E-03 0.485E-03
0.199E+02 0.227E+02 -.412E+02 -.232E+02 -.253E+02 0.471E+02 0.323E+01 0.248E+01 -.587E+01 -.538E-03 -.337E-03 0.440E-03
-.491E+01 -.297E+02 0.491E+02 0.446E+01 0.325E+02 -.559E+02 0.411E+00 -.273E+01 0.666E+01 -.503E-03 -.226E-03 -.250E-03
-.128E+02 -.371E+02 -.406E+02 0.131E+02 0.422E+02 0.454E+02 -.298E+00 -.507E+01 -.477E+01 0.792E-03 -.262E-03 0.626E-04
0.109E+02 -.502E+02 -.378E+02 -.119E+02 0.555E+02 0.433E+02 0.830E+00 -.505E+01 -.525E+01 0.912E-04 0.230E-03 -.463E-04
-.125E+02 0.265E+02 0.350E+02 0.129E+02 -.282E+02 -.396E+02 -.434E+00 0.170E+01 0.481E+01 -.491E-03 0.402E-03 0.369E-03
0.207E+02 -.172E+02 -.147E+02 -.247E+02 0.194E+02 0.165E+02 0.409E+01 -.230E+01 -.196E+01 0.103E-03 -.202E-03 -.238E-03
0.177E+02 -.331E+02 0.214E+02 -.200E+02 0.374E+02 -.244E+02 0.224E+01 -.415E+01 0.286E+01 0.896E-03 -.188E-03 0.411E-03
0.279E+02 0.138E+02 0.112E+02 -.325E+02 -.131E+02 -.131E+02 0.487E+01 -.616E+00 0.197E+01 -.194E-03 -.555E-03 0.465E-03
-.219E+02 0.511E+01 -.481E+02 0.240E+02 -.510E+01 0.527E+02 -.209E+01 -.951E-01 -.475E+01 -.796E-03 0.702E-03 -.502E-04
-.935E+01 0.402E+02 0.167E+00 0.112E+02 -.451E+02 -.512E+00 -.174E+01 0.516E+01 0.446E+00 -.566E-04 -.867E-04 0.269E-05
-.393E+02 -.794E+01 -.317E+01 0.437E+02 0.108E+02 0.399E+01 -.447E+01 -.293E+01 -.774E+00 -.504E-03 -.235E-03 -.246E-03
-.283E+02 -.171E+02 -.149E+02 0.320E+02 0.190E+02 0.178E+02 -.374E+01 -.203E+01 -.304E+01 -.326E-03 -.309E-03 -.390E-03
0.374E+02 0.804E+01 -.348E+02 -.413E+02 -.984E+01 0.386E+02 0.391E+01 0.173E+01 -.362E+01 0.674E-03 -.124E-03 -.670E-04
-.217E+01 0.379E+02 -.266E+02 0.164E+01 -.416E+02 0.301E+02 0.652E+00 0.390E+01 -.359E+01 -.431E-03 0.379E-03 0.359E-04
0.374E+01 -.313E+02 0.469E+01 -.614E+01 0.358E+02 -.509E+01 0.243E+01 -.471E+01 0.333E+00 -.494E-03 0.626E-04 0.340E-03
0.363E+02 0.737E+01 0.233E+02 -.404E+02 -.754E+01 -.259E+02 0.435E+01 0.320E+00 0.279E+01 -.233E-03 -.561E-04 0.248E-03
0.259E+02 -.912E+01 -.189E+01 -.273E+02 0.116E+02 0.520E-01 0.141E+01 -.244E+01 0.178E+01 -.294E-03 0.397E-03 0.342E-04
-.333E+01 0.364E+01 -.125E+02 0.444E+01 -.650E+01 0.139E+02 -.115E+01 0.273E+01 -.144E+01 0.327E-03 0.232E-03 -.109E-03
0.117E+02 0.195E+02 0.855E+01 -.132E+02 -.225E+02 -.908E+01 0.152E+01 0.291E+01 0.535E+00 0.562E-03 -.509E-04 -.110E-03
-.441E+01 -.185E+02 -.116E+02 0.482E+01 0.213E+02 0.129E+02 -.374E+00 -.274E+01 -.134E+01 0.198E-04 -.392E-03 -.649E-04
0.816E+01 -.664E+00 -.199E+02 -.945E+01 0.245E+01 0.223E+02 0.123E+01 -.171E+01 -.240E+01 0.665E-03 0.407E-03 -.592E-04
0.110E+02 -.133E+02 -.166E+02 -.126E+02 0.158E+02 0.177E+02 0.143E+01 -.237E+01 -.108E+01 0.466E-03 -.271E-03 -.950E-04
-.333E+02 0.145E+02 0.244E+02 0.365E+02 -.177E+02 -.266E+02 -.348E+01 0.317E+01 0.231E+01 -.563E-03 0.138E-04 0.176E-03
-.177E+02 -.352E+02 0.114E+02 0.195E+02 0.399E+02 -.121E+02 -.198E+01 -.481E+01 0.776E+00 -.477E-03 -.235E-03 -.200E-03
-.244E+02 0.143E+02 -.174E+01 0.268E+02 -.158E+02 0.345E+01 -.224E+01 0.124E+01 -.159E+01 0.123E-03 -.437E-03 -.207E-04
-----------------------------------------------------------------------------------------------
0.354E+02 -.376E+02 -.500E+02 -.639E-13 -.467E-12 -.575E-12 -.354E+02 0.376E+02 0.500E+02 -.110E-01 -.200E-01 -.561E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13019 5.69262 8.33940 0.050764 -0.058139 -0.004476
2.35643 0.98832 3.34592 -0.004309 -0.055805 0.009944
2.31401 1.42182 0.61096 0.150369 -0.065743 0.215318
3.65822 3.56871 9.82734 0.120448 -0.079849 -0.088676
5.82853 4.07560 6.63080 -0.002551 0.073282 -0.045767
6.28911 8.26002 1.60178 0.013640 -0.002047 -0.022010
6.03948 6.45937 6.07333 -0.097643 0.004442 -0.133446
4.26614 0.42289 8.38849 -0.027091 -0.089046 0.133327
5.02442 1.36560 0.57043 -0.062181 0.031464 -0.181482
8.56675 7.87793 3.39168 0.076695 -0.121782 0.094917
6.28636 2.16054 8.57290 0.138440 0.087201 0.105578
5.46473 1.32982 6.28881 0.132966 0.161941 -0.284280
0.89033 6.92057 9.59752 -0.003141 0.095394 -0.069278
1.22864 2.64065 8.89390 -0.065689 0.011187 -0.007519
2.24900 4.99783 4.80472 -0.093979 -0.000585 0.018218
4.54879 4.73514 4.13209 -0.049365 -0.101917 0.021326
9.20309 6.28723 8.46818 -0.074974 -0.022245 0.087340
1.03738 7.73465 1.63798 0.002252 0.032355 -0.134930
7.77824 2.39847 6.13967 0.034581 -0.111270 -0.075621
9.19090 3.84620 9.08559 0.086694 -0.045457 0.117673
7.38836 5.26644 3.66703 -0.104430 -0.024664 -0.135616
5.20552 8.03847 4.05847 0.090453 0.033775 -0.002077
5.04633 8.85159 6.68911 0.041131 -0.030620 -0.014653
10.04683 9.28004 5.35956 -0.062028 0.087190 0.079162
3.62105 8.73243 2.07135 0.035236 0.027643 -0.056556
5.59764 0.07886 2.82757 -0.072024 -0.001925 0.060448
0.75617 6.01148 6.72827 0.053949 0.105970 -0.011540
10.20401 3.80718 5.16064 0.034805 -0.113825 -0.021110
10.13127 6.07361 4.15168 -0.003249 -0.076270 -0.006045
3.21942 2.82197 5.00009 -0.037078 0.000985 0.006835
9.79959 1.76510 0.32594 -0.140073 0.038771 -0.036605
8.52608 4.71064 6.94810 -0.109382 0.139998 0.038663
8.96263 4.94420 8.23742 0.070899 -0.138252 -0.125064
6.02075 5.41892 6.99650 -0.023101 0.138108 0.025297
3.36586 4.16592 4.61815 -0.005259 -0.084756 -0.100753
5.53514 6.90747 9.31927 0.122719 0.170681 0.116536
4.12766 4.76596 0.58656 -0.006997 -0.076475 -0.096433
2.26943 7.98346 2.69484 -0.033874 -0.042662 -0.036608
7.11156 8.32464 0.13978 -0.021651 -0.122558 -0.054887
2.47792 1.33954 4.93228 -0.069184 -0.032871 0.110169
5.94426 4.39203 3.20929 -0.100795 -0.062987 0.024187
5.50183 0.89361 9.40905 -0.006049 -0.041418 0.049051
0.68550 5.25761 5.24057 -0.037546 0.039490 -0.051619
4.52590 0.05347 6.78829 0.052142 0.066150 -0.129543
2.20786 2.88128 10.20092 0.068698 -0.074152 -0.052635
9.95678 2.28989 9.09617 0.094048 -0.159943 0.073883
8.76003 9.26211 4.28850 0.008396 0.027224 -0.161315
5.92913 1.45341 1.99141 -0.016878 0.128607 -0.201923
10.20735 7.20084 0.59895 -0.046523 0.111204 0.000597
9.10383 3.34380 6.26531 -0.115252 0.058815 0.050578
6.31921 2.54392 6.96254 -0.049452 0.135567 0.117999
1.50317 0.98972 1.95746 0.121393 0.017955 0.082152
5.92131 8.02422 5.54952 0.034657 0.027652 0.004366
0.22463 10.11892 6.69779 0.022435 -0.006930 -0.006798
5.16973 8.85826 2.62897 0.011801 0.018609 -0.010130
0.31999 7.00699 8.01450 0.028771 0.124812 0.066262
8.74080 6.23442 3.21841 -0.046347 0.043202 0.090600
9.00920 1.79530 1.84287 -0.005450 -0.217361 0.099773
4.15699 6.30695 10.18279 0.204377 -0.056344 -0.030851
8.91516 8.35925 0.27584 -0.237737 -0.135324 0.060660
3.38602 0.03572 5.55973 0.235143 0.154886 0.045928
0.77028 8.67817 7.65072 -0.146726 0.017731 -0.095515
5.87950 2.63929 3.26207 0.059395 0.088437 -0.195375
7.42533 1.69545 1.21942 0.083616 -0.125134 0.230248
1.06731 1.15808 5.97205 -0.095310 -0.093393 0.026153
2.84398 4.53621 1.71651 0.032165 -0.170606 -0.079169
5.80955 4.75358 1.38560 0.233688 0.055198 -0.075511
6.78863 9.90246 9.48697 0.277533 -0.055481 -0.109142
8.94436 0.62893 3.39813 -0.023524 0.048487 0.131067
1.59922 4.15567 1.03939 -0.145143 0.301392 0.199474
9.52132 0.67443 8.07497 -0.155932 -0.032622 0.136728
7.35444 9.19613 5.49100 0.036375 0.166084 0.156554
9.16789 5.86526 1.41911 -0.121208 -0.186629 -0.042513
3.27342 6.73777 9.90237 -0.047266 0.002877 -0.042164
9.22281 9.33529 0.30564 -0.023174 0.044689 -0.037726
2.91339 9.48863 5.40941 0.068623 0.086666 0.022644
1.19568 9.01176 8.52964 -0.131311 -0.113688 -0.103392
5.41051 2.29108 4.10170 -0.075377 -0.057814 0.022452
7.35713 2.07005 0.27838 -0.044568 0.033141 -0.165966
1.11351 1.90483 6.67542 -0.045978 -0.027166 -0.004499
2.72147 5.24429 2.42962 -0.084927 0.236971 0.239673
6.88219 9.54057 8.43983 -0.041625 0.006083 0.159461
8.03216 1.13578 3.80600 0.099554 -0.101096 -0.108770
1.15351 4.98620 0.47927 -0.074503 0.080624 -0.142413
8.50341 0.81077 7.66191 0.268171 0.054653 0.036809
7.79602 9.21577 6.50439 -0.013700 -0.081081 -0.107294
9.52882 4.83045 1.34755 0.082895 0.176505 0.101595
7.69766 0.15023 9.64282 -0.073909 -0.061084 0.046008
9.74213 1.06035 4.04402 -0.101536 -0.117522 -0.162968
0.84124 3.81330 1.74829 0.005027 -0.067877 0.127670
9.38775 10.22837 8.83058 0.122431 0.178757 -0.106990
6.82372 10.16590 5.42426 0.026389 -0.182077 -0.062521
8.22618 5.83171 0.83111 0.178264 0.149381 0.170271
4.91023 7.98578 8.54806 -0.032605 0.055746 -0.052419
2.75036 6.71559 3.25004 -0.034695 -0.136893 -0.023569
0.85258 10.04167 1.72752 0.086303 -0.045720 -0.003244
9.22030 3.13228 2.45886 0.042161 0.006788 0.008394
1.73528 8.79547 3.80785 -0.055642 0.076244 -0.023078
0.53455 2.03109 2.34312 -0.174721 0.131801 0.001308
6.54080 4.06740 0.91295 -0.230576 0.020465 0.126991
6.22355 5.76320 1.20289 -0.160454 -0.093921 0.073447
10.01051 2.75495 7.21658 0.125202 -0.210256 0.110748
-----------------------------------------------------------------------------------
total drift: -0.040159 -0.011007 -0.025913
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.0183071640 eV
energy without entropy= -668.0305027021 energy(sigma->0) = -668.02237234
d Force = 0.1841953E-01[-0.188E-04, 0.369E-01] d Energy = 0.1843439E-01-0.149E-04
d Force = 0.1677618E+02[ 0.167E+02, 0.168E+02] d Ewald = 0.1677618E+02-0.118E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.4465742E-01 (-0.1540230E+01)
number of electron 389.9999990 magnetization
augmentation part 20.0617184 magnetization
free energy = -0.668062967257E+03 energy without entropy= -0.668074761363E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2610088E-01 (-0.3300346E-01)
number of electron 389.9999990 magnetization
augmentation part 20.0532262 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8801
0.8801
free energy = -0.668089068134E+03 energy without entropy= -0.668100904531E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 3) ---------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.3240202E-02 (-0.8980347E-03)
number of electron 389.9999990 magnetization
augmentation part 20.0526306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3296
1.0754 1.5838
free energy = -0.668085827932E+03 energy without entropy= -0.668097730601E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 4) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.9343869E-03 (-0.5737146E-03)
number of electron 389.9999990 magnetization
augmentation part 20.0546068 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2714
1.9014 0.9564 0.9564
free energy = -0.668084893545E+03 energy without entropy= -0.668096805303E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 5) ---------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) :-0.3127217E-04 (-0.1035973E-03)
number of electron 389.9999990 magnetization
augmentation part 20.0539281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
2.3266 1.1101 1.1101 0.8382
free energy = -0.668084924817E+03 energy without entropy= -0.668096824759E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 6) ---------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.2382222E-04 (-0.4214444E-04)
number of electron 389.9999990 magnetization
augmentation part 20.0534620 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
2.3435 1.0646 1.0646 0.9655 0.9655
free energy = -0.668084948639E+03 energy without entropy= -0.668096846775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 7) ---------------------------------------
eigenvalue-minimisations : 4232
total energy-change (2. order) : 0.1056636E-04 (-0.4995966E-05)
number of electron 389.9999990 magnetization
augmentation part 20.0536060 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
2.5304 1.2820 1.2820 1.0524 1.0524 0.7808
free energy = -0.668084938073E+03 energy without entropy= -0.668096832737E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 8( 8) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.6286937E-06 (-0.3751658E-05)
number of electron 389.9999990 magnetization
augmentation part 20.0536060 magnetization
free energy = -0.668084938702E+03 energy without entropy= -0.668096831961E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.0995 2 -73.2805 3 -73.1008 4 -72.7191 5 -73.4339
6 -73.0045 7 -73.3240 8 -73.2308 9 -72.9518 10 -72.9774
11 -73.2808 12 -73.3593 13 -72.9603 14 -73.2041 15 -73.5356
16 -73.1021 17 -73.2300 18 -73.1304 19 -73.7342 20 -73.4789
21 -73.0364 22 -73.1832 23 -73.0165 24 -72.8719 25 -73.0989
26 -73.1179 27 -73.6060 28 -73.5592 29 -73.2406 30 -73.5174
31 -73.0728 32 -73.5467 33 -31.4939 34 -31.3899 35 -31.6364
36 -86.0166 37 -86.1323 38 -86.5719 39 -86.5897 40 -87.2161
41 -87.2484 42 -87.2141 43 -87.9675 44 -87.1694 45 -86.7281
46 -87.5638 47 -86.7260 48 -86.9164 49 -87.0466 50 -87.4428
51 -87.8153 52 -86.6837 53 -87.1027 54 -87.0494 55 -87.3780
56 -87.8827 57 -87.4256 58 -86.4918 59 -64.9711 60 -65.4142
61 -65.2815 62 -65.6844 63 -65.2862 64 -65.0517 65 -65.4579
66 -65.2252 67 -50.5940 68 -50.5838 69 -50.8088 70 -51.1264
71 -50.8878 72 -50.4355 73 -50.6796 74 -35.7505 75 -36.2747
76 -36.3814 77 -36.3801 78 -35.9405 79 -36.2794 80 -36.3630
81 -35.6757 82 -34.7761 83 -34.7015 84 -34.2869 85 -34.8591
86 -34.7577 87 -34.6256 88 -34.7762 89 -34.5536 90 -34.4598
91 -34.6716 92 -34.6825 93 -34.7553 94 -32.7216 95 -33.1763
96 -33.5670 97 -32.9162 98 -33.1293 99 -33.9308 100 -34.7860
101 -34.7361 102 -34.3939
E-fermi : 2.2961 XC(G=0): -8.8672 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0626 2.00000
2 -18.5777 2.00000
3 -18.4665 2.00000
4 -18.1830 2.00000
5 -18.1455 2.00000
6 -18.0863 2.00000
7 -18.0105 2.00000
8 -17.9373 2.00000
9 -17.7660 2.00000
10 -17.6637 2.00000
11 -17.5781 2.00000
12 -17.4935 2.00000
13 -17.3779 2.00000
14 -17.3622 2.00000
15 -17.2642 2.00000
16 -17.1907 2.00000
17 -17.1244 2.00000
18 -17.0767 2.00000
19 -17.0602 2.00000
20 -17.0356 2.00000
21 -17.0242 2.00000
22 -17.0005 2.00000
23 -16.9557 2.00000
24 -16.8959 2.00000
25 -16.8738 2.00000
26 -16.8508 2.00000
27 -16.8052 2.00000
28 -16.7750 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4462.43902 -3932.67978 -3405.55883 553.82039 -57.48641 138.33606
Hartree 2594.89260 2800.81066 3123.49186 59.45493 -48.59757 130.28040
E(xc) -1682.87927 -1681.60538 -1681.64299 0.81385 -0.28290 0.20037
Local -3461.74907 -4163.93462 -4996.20639 -558.93747 115.67814 -252.88234
n-local -250.85823 -236.72041 -239.28240 22.49167 -1.98761 -2.54573
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Kinetic 6638.14504 6572.12720 6568.63026 -92.03353 -4.49475 -4.06005
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -21.2826645 -41.0857282 -30.6708109 -18.6991237 2.3723628 9.6636508
in kB -30.7639020 -59.3890544 -44.3343842 -27.0294169 3.4292293 13.9687212
external PRESSURE = -44.8291135 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.476E+02 -.850E+02 0.375E+02 -.423E+02 0.854E+02 -.305E+02 -.533E+01 -.316E+00 -.703E+01 0.920E-03 0.376E-03 0.158E-02
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0.583E+02 0.796E+02 -.646E+01 -.499E+02 -.749E+02 0.887E+00 -.832E+01 -.461E+01 0.551E+01 0.110E-02 0.186E-02 -.730E-03
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0.863E+02 -.224E+02 0.390E+00 -.898E+02 0.198E+02 -.341E+01 0.353E+01 0.269E+01 0.307E+01 0.111E-02 -.244E-03 0.111E-02
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0.506E+02 -.380E+02 0.281E+02 -.566E+02 0.409E+02 -.299E+02 0.607E+01 -.298E+01 0.181E+01 -.270E-03 0.412E-03 0.355E-03
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0.386E+02 0.717E+02 0.323E+01 -.417E+02 -.778E+02 -.427E+01 0.313E+01 0.618E+01 0.108E+01 -.274E-03 -.199E-04 -.401E-03
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0.372E+02 0.839E+01 -.349E+02 -.411E+02 -.102E+02 0.386E+02 0.388E+01 0.180E+01 -.364E+01 0.406E-03 -.212E-03 0.907E-04
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0.396E+01 -.317E+02 0.473E+01 -.648E+01 0.364E+02 -.514E+01 0.247E+01 -.477E+01 0.362E+00 -.155E-03 -.172E-03 -.304E-03
0.366E+02 0.734E+01 0.237E+02 -.411E+02 -.752E+01 -.265E+02 0.445E+01 0.286E+00 0.285E+01 0.621E-04 0.545E-03 0.375E-03
0.262E+02 -.894E+01 -.174E+01 -.276E+02 0.114E+02 -.434E-01 0.142E+01 -.240E+01 0.179E+01 -.135E-03 0.459E-03 0.262E-03
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0.816E+01 -.625E+00 -.200E+02 -.945E+01 0.241E+01 0.224E+02 0.123E+01 -.172E+01 -.240E+01 -.235E-04 0.340E-03 -.403E-03
0.108E+02 -.133E+02 -.165E+02 -.123E+02 0.157E+02 0.175E+02 0.142E+01 -.236E+01 -.104E+01 0.306E-03 -.465E-03 0.509E-04
-.336E+02 0.150E+02 0.248E+02 0.372E+02 -.184E+02 -.272E+02 -.354E+01 0.327E+01 0.236E+01 -.355E-03 -.311E-03 0.186E-03
-.178E+02 -.358E+02 0.114E+02 0.197E+02 0.407E+02 -.122E+02 -.200E+01 -.490E+01 0.779E+00 -.178E-03 0.529E-03 0.246E-03
-.243E+02 0.141E+02 -.139E+01 0.265E+02 -.154E+02 0.293E+01 -.221E+01 0.125E+01 -.155E+01 0.227E-03 -.605E-03 -.164E-04
-----------------------------------------------------------------------------------------------
0.349E+02 -.368E+02 -.507E+02 -.259E-12 -.853E-13 -.875E-13 -.350E+02 0.368E+02 0.507E+02 0.117E-02 -.339E-02 -.315E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12882 5.69304 8.33729 0.052185 0.090703 0.115811
2.35513 0.98676 3.35079 0.010145 -0.053712 0.085554
2.31934 1.42225 0.62199 0.177544 0.076023 0.066532
3.66141 3.56615 9.82702 0.026542 -0.138427 -0.088707
5.83288 4.07928 6.63224 -0.045410 0.121422 -0.060764
6.28859 8.26307 1.59859 -0.016097 -0.033690 0.029640
6.03298 6.46207 6.06873 -0.065271 -0.046512 -0.096637
4.26986 0.41784 8.39084 0.009409 -0.062150 -0.014950
5.02739 1.36588 0.56097 -0.108865 0.081573 -0.010417
8.57255 7.87263 3.40044 0.031698 -0.011532 0.051288
6.28941 2.16132 8.57545 0.114497 0.056239 0.097241
5.47177 1.33886 6.27875 -0.016115 0.006905 -0.146968
0.88571 6.92727 9.59747 0.021838 0.103377 -0.091097
1.22503 2.64056 8.89881 0.100585 -0.012049 0.041842
2.24403 4.99451 4.80579 0.006727 -0.023949 -0.024450
4.54565 4.72587 4.13223 -0.030262 -0.037347 0.002045
9.20407 6.28410 8.46926 -0.027318 -0.100713 0.075558
1.03841 7.73529 1.63092 0.047383 0.075106 -0.049630
7.77636 2.39836 6.14077 0.073739 -0.084289 -0.057082
9.19914 3.83905 9.09044 -0.012346 0.169185 -0.081610
7.38221 5.26547 3.65754 -0.044428 0.014494 -0.060895
5.21321 8.04413 4.05971 0.039206 0.008947 -0.084601
5.04860 8.85328 6.68485 -0.003673 0.057963 0.040219
10.04126 9.28657 5.36353 -0.090842 0.050804 -0.024597
3.62387 8.73096 2.07376 -0.037826 -0.002035 -0.060017
5.59404 0.07988 2.82445 -0.040496 0.147341 0.012168
0.75661 6.01733 6.72518 0.043197 0.113390 0.030134
10.20377 3.80631 5.16468 -0.002914 -0.107789 0.027162
10.12978 6.06727 4.15231 -0.069419 0.000351 -0.079397
3.21499 2.82024 4.99709 -0.041619 -0.026385 0.045030
9.78919 1.76939 0.32583 -0.062199 -0.062729 0.036352
8.51999 4.71803 6.94857 0.015935 -0.100765 0.000583
8.97148 4.93641 8.23452 0.004952 -0.002577 0.061058
6.01888 5.42602 6.99594 -0.012911 0.049846 0.004892
3.36193 4.16011 4.61427 -0.072016 0.027273 -0.049359
5.54403 6.91447 9.32512 -0.045604 -0.011081 -0.115023
4.13125 4.76069 0.58442 -0.024819 0.047493 -0.097264
2.26796 7.98220 2.69156 0.004835 -0.024622 -0.055747
7.10723 8.31926 0.13716 0.057073 0.038677 0.026202
2.47477 1.33993 4.93746 -0.037908 -0.035183 0.046602
5.94042 4.39055 3.20696 -0.101900 -0.037316 0.026779
5.50591 0.89056 9.40880 0.037673 -0.089225 -0.101309
0.68302 5.26053 5.24124 0.014433 -0.112822 -0.000280
4.53166 0.05850 6.78446 0.221601 0.106451 0.027828
2.20751 2.88260 10.20591 0.031372 -0.083869 -0.060903
9.95677 2.28476 9.09814 0.095431 -0.131520 0.115297
8.75855 9.26504 4.28323 0.028318 -0.063181 0.052341
5.92647 1.45618 1.98260 -0.004156 0.005828 -0.012654
10.20364 7.20349 0.60061 -0.100064 0.043169 -0.048712
9.10005 3.34419 6.26869 -0.000900 0.083083 0.112351
6.31839 2.54924 6.96712 0.010514 0.128609 0.047210
1.50708 0.99194 1.96366 -0.004577 0.020936 0.091210
5.92519 8.02642 5.54893 -0.004762 0.015398 0.010646
0.22544 10.11917 6.69961 -0.086326 0.003459 0.008250
5.17159 8.86043 2.62999 0.011182 -0.021307 -0.045133
0.31878 7.01047 8.01281 -0.054883 0.004083 0.093625
8.73929 6.23377 3.22156 -0.041563 -0.063522 0.031252
9.01043 1.78425 1.84899 0.031770 0.002337 -0.020777
4.16536 6.30239 10.17922 0.000973 0.031309 -0.035483
8.90348 8.35607 0.28004 -0.041831 -0.136522 0.063869
3.39447 0.04487 5.56176 0.069100 0.091092 -0.068296
0.76113 8.67791 7.64773 -0.191951 -0.045656 -0.288164
5.87889 2.64091 3.25390 -0.007697 0.006079 -0.099410
7.42871 1.69173 1.22636 -0.071349 -0.035028 -0.172226
1.06649 1.15290 5.97511 -0.038102 -0.202957 -0.170897
2.84664 4.53499 1.71409 -0.131553 0.172622 0.260001
5.80848 4.75417 1.38650 0.001181 0.017802 0.029325
6.79400 9.89992 9.48910 0.089138 -0.046389 -0.066413
8.94414 0.62397 3.39608 -0.063121 0.037459 0.113293
1.59503 4.16381 1.04283 0.008015 0.122621 0.052731
9.52433 0.67898 8.07852 0.011076 -0.032095 0.027944
7.35466 9.19499 5.49209 0.136799 0.076408 -0.025758
9.16827 5.86512 1.42256 0.001050 0.082284 0.084246
3.27632 6.73528 9.90193 0.129888 -0.068963 -0.001883
9.21987 9.33034 0.30361 -0.079256 0.030935 -0.049854
2.91974 9.49843 5.41155 0.083961 0.079044 0.030452
1.18689 9.00484 8.51988 0.002883 0.003015 0.165138
5.41070 2.29115 4.09562 -0.042347 -0.041998 -0.037420
7.35479 2.06846 0.27807 0.041585 -0.075128 0.136380
1.11085 1.89836 6.67043 -0.048647 0.169495 0.185575
2.71837 5.24980 2.43494 0.034049 -0.061984 -0.076733
6.88072 9.54042 8.44516 -0.007604 -0.028735 0.032447
8.03322 1.13327 3.80343 0.085177 -0.104469 -0.107241
1.15073 4.98909 0.47362 -0.074925 0.089731 -0.083095
8.51323 0.81388 7.66303 0.104117 0.075336 -0.019094
7.79575 9.21223 6.50027 0.052818 -0.058188 0.018366
9.53251 4.83976 1.35224 0.141439 -0.063855 0.075417
7.69674 0.14909 9.64461 0.055635 -0.015111 0.065950
9.73953 1.05688 4.03859 -0.032931 -0.101129 -0.099037
0.84435 3.81085 1.75296 -0.035691 -0.023861 0.131789
9.39280 10.23462 8.82732 0.082839 0.044960 0.029799
6.82468 10.15869 5.42147 -0.050148 -0.031895 -0.048521
8.23331 5.83874 0.83830 -0.020731 0.102237 0.048032
4.90932 7.98679 8.54587 0.014346 0.028542 -0.000419
2.74724 6.71239 3.24694 -0.045585 -0.117224 -0.024764
0.86012 10.04473 1.72818 0.058356 -0.074142 -0.002154
9.22174 3.12868 2.45654 0.030709 -0.048155 0.021962
1.73432 8.79670 3.80266 -0.061955 0.071631 -0.011923
0.52875 2.03383 2.34120 -0.109643 0.073791 -0.002433
6.53010 4.06850 0.91862 -0.026830 -0.121724 0.017940
6.21679 5.75939 1.20622 -0.073069 0.066420 0.034024
10.01400 2.74573 7.21975 0.007534 -0.107772 -0.007185
-----------------------------------------------------------------------------------
total drift: -0.057596 -0.022801 -0.016597
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.0849387017 eV
energy without entropy= -668.0968319609 energy(sigma->0) = -668.08890312
d Force = 0.6664211E-01[ 0.256E-01, 0.108E+00] d Energy = 0.6663154E-01 0.106E-04
d Force =-0.1740758E+02[-0.175E+02,-0.173E+02] d Ewald =-0.1740778E+02 0.194E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.066632 1 .order -0.066642 -0.107676 -0.025608
(g-gl).g = 0.147E+00 g.g = 0.151E+00 gl.gl = 0.379E+00
g(Force) = 0.151E+00 g(Stress)= 0.000E+00 ortho = 0.835E-04
gamma = 0.38857
trial = 0.71091
opt step = 0.93275 (harmonic = 0.93275) maximal distance =0.01446852
next E = -668.088945 (d E = -0.07064)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1808212E-02 (-0.1500892E+00)
number of electron 389.9999984 magnetization
augmentation part 20.0582174 magnetization
free energy = -0.668086746285E+03 energy without entropy= -0.668098554203E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2550395E-02 (-0.3234084E-02)
number of electron 389.9999984 magnetization
augmentation part 20.0549733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8823
0.8823
free energy = -0.668089296680E+03 energy without entropy= -0.668101118276E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 3) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) : 0.3113992E-03 (-0.8861736E-04)
number of electron 389.9999984 magnetization
augmentation part 20.0551666 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3266
1.0729 1.5804
free energy = -0.668088985280E+03 energy without entropy= -0.668100824448E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 4) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.8781235E-04 (-0.5731916E-04)
number of electron 389.9999984 magnetization
augmentation part 20.0560118 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2642
1.9034 0.9446 0.9446
free energy = -0.668088897468E+03 energy without entropy= -0.668100738688E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 5) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.2970104E-05 (-0.1034469E-04)
number of electron 389.9999984 magnetization
augmentation part 20.0557469 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3386
2.3222 1.0956 1.0956 0.8410
free energy = -0.668088900438E+03 energy without entropy= -0.668100738994E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 9( 6) ---------------------------------------
eigenvalue-minimisations : 3936
total energy-change (2. order) :-0.2475750E-05 (-0.4323685E-05)
number of electron 389.9999984 magnetization
augmentation part 20.0557469 magnetization
free energy = -0.668088902914E+03 energy without entropy= -0.668100741101E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.0910 2 -73.2880 3 -73.1056 4 -72.7250 5 -73.4254
6 -73.0074 7 -73.3259 8 -73.2299 9 -72.9670 10 -72.9864
11 -73.2865 12 -73.3577 13 -72.9559 14 -73.1961 15 -73.5268
16 -73.1010 17 -73.2190 18 -73.1364 19 -73.7284 20 -73.4771
21 -73.0366 22 -73.1829 23 -73.0129 24 -72.8662 25 -73.0974
26 -73.1134 27 -73.6071 28 -73.5500 29 -73.2453 30 -73.5243
31 -73.0623 32 -73.5538 33 -31.4948 34 -31.3823 35 -31.6338
36 -86.0180 37 -86.1292 38 -86.5781 39 -86.5871 40 -87.2183
41 -87.2432 42 -87.2112 43 -87.9594 44 -87.1734 45 -86.7362
46 -87.5470 47 -86.7318 48 -86.9174 49 -87.0454 50 -87.4434
51 -87.8077 52 -86.6829 53 -87.0932 54 -87.0458 55 -87.3746
56 -87.8801 57 -87.4263 58 -86.4891 59 -64.9660 60 -65.4161
61 -65.2880 62 -65.6873 63 -65.2835 64 -65.0495 65 -65.4643
66 -65.2275 67 -50.5856 68 -50.5794 69 -50.8175 70 -51.1292
71 -50.8785 72 -50.4291 73 -50.6698 74 -35.7326 75 -36.2758
76 -36.3887 77 -36.4115 78 -35.9320 79 -36.2540 80 -36.3913
81 -35.6413 82 -34.7868 83 -34.7163 84 -34.2890 85 -34.8714
86 -34.7676 87 -34.6391 88 -34.7865 89 -34.5746 90 -34.4632
91 -34.6860 92 -34.6953 93 -34.7709 94 -32.7156 95 -33.1823
96 -33.5687 97 -32.9012 98 -33.1344 99 -33.9326 100 -34.8067
101 -34.7523 102 -34.3797
E-fermi : 2.2947 XC(G=0): -8.8659 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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215 7.8968 0.00000
216 7.9931 0.00000
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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
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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 489.17205 489.17205 489.17205
Ewald -4464.31481 -3929.02097 -3401.88017 553.51065 -59.21645 139.47731
Hartree 2593.86135 2803.90909 3126.41332 58.65557 -49.06659 129.64808
E(xc) -1683.02455 -1681.74411 -1681.78517 0.80957 -0.28684 0.19520
Local -3458.96167 -4170.73905 -5002.73569 -557.77233 117.66229 -253.08714
n-local -250.79459 -236.67021 -239.22555 22.57673 -2.04268 -2.39215
augment 114.42261 111.73336 110.70182 -4.31271 -0.43986 0.31777
Kinetic 6638.99804 6572.88448 6569.25617 -91.97041 -4.05818 -4.29371
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -20.6415697 -40.4753534 -30.0832174 -18.5029316 2.5516898 9.8653564
in kB -29.8372053 -58.5067630 -43.4850229 -26.7458229 3.6884450 14.2602849
external PRESSURE = -43.9429971 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
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0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.336E+02 -.431E+02 -.138E+03 -.224E+02 0.281E+02 0.155E+03 -.111E+02 0.151E+02 -.172E+02 -.219E-02 0.225E-03 -.975E-03
0.271E+02 0.521E+02 0.416E+02 -.117E+02 -.594E+02 -.451E+02 -.153E+02 0.724E+01 0.355E+01 -.140E-02 -.243E-02 0.748E-03
-.162E+02 0.154E+03 0.447E+02 0.342E+02 -.173E+03 -.574E+02 -.178E+02 0.186E+02 0.127E+02 0.380E-02 -.556E-02 0.949E-02
-.425E+02 -.335E+02 0.154E+03 0.613E+02 0.278E+02 -.179E+03 -.189E+02 0.550E+01 0.247E+02 0.339E-02 -.146E-02 0.187E-02
0.141E+03 -.615E+01 0.133E+02 -.154E+03 0.498E+01 -.291E+02 0.134E+02 0.131E+01 0.157E+02 0.164E-02 -.349E-03 0.632E-03
-.198E+02 0.664E+02 0.585E+02 0.278E+02 -.789E+02 -.536E+02 -.796E+01 0.125E+02 -.494E+01 0.382E-03 0.419E-02 -.325E-02
0.392E+02 -.579E+02 0.212E+02 -.370E+02 0.531E+02 -.355E+02 -.225E+01 0.479E+01 0.142E+02 -.440E-02 0.482E-02 -.312E-02
0.193E+03 0.919E+02 -.741E+02 -.219E+03 -.945E+02 0.849E+02 0.261E+02 0.255E+01 -.109E+02 -.185E-02 -.353E-02 0.607E-02
0.963E+02 0.168E+02 0.133E+01 -.121E+03 -.104E+02 0.283E+01 0.244E+02 -.626E+01 -.411E+01 0.517E-03 -.293E-02 -.699E-02
-.154E+02 -.523E+02 0.397E+02 0.897E+01 0.574E+02 -.529E+02 0.643E+01 -.509E+01 0.132E+02 0.351E-02 -.173E-02 0.336E-02
-.326E+02 -.553E+02 -.871E+02 0.429E+02 0.684E+02 0.104E+03 -.102E+02 -.130E+02 -.165E+02 0.183E-04 -.190E-02 0.234E-02
0.173E+02 0.221E+02 0.708E+02 -.181E+02 -.236E+02 -.941E+02 0.661E+00 0.146E+01 0.232E+02 0.311E-02 0.557E-02 -.747E-02
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0.686E+02 -.159E+03 -.541E+02 -.858E+02 0.179E+03 0.674E+02 0.172E+02 -.201E+02 -.132E+02 0.136E-02 0.380E-02 0.212E-02
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0.202E+02 0.560E+01 -.142E+03 -.250E+02 -.610E+01 0.164E+03 0.476E+01 0.747E+00 -.222E+02 0.855E-02 -.894E-02 0.424E-02
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0.906E+02 0.812E+02 -.137E+02 -.103E+03 -.966E+02 0.131E+02 0.125E+02 0.154E+02 0.538E+00 0.429E-02 0.526E-02 0.447E-03
0.906E+02 0.108E+03 -.111E+03 -.967E+02 -.123E+03 0.129E+03 0.612E+01 0.147E+02 -.184E+02 0.150E-02 0.303E-03 -.402E-02
-.735E+02 0.560E+02 0.101E+02 0.859E+02 -.709E+02 -.149E+02 -.125E+02 0.150E+02 0.476E+01 -.102E-02 0.454E-02 0.343E-02
0.925E+02 0.800E+01 0.114E+03 -.971E+02 0.265E+01 -.136E+03 0.456E+01 -.107E+02 0.211E+02 0.169E-02 0.233E-02 0.259E-03
-.462E+01 -.943E+01 -.536E+02 0.633E+01 0.145E+02 0.735E+02 -.174E+01 -.487E+01 -.199E+02 -.332E-02 -.280E-02 -.173E-02
-.165E+03 -.647E+02 -.318E+02 0.174E+03 0.622E+02 0.357E+02 -.971E+01 0.262E+01 -.385E+01 0.531E-03 0.592E-02 -.356E-02
-.411E+02 0.102E+03 0.114E+03 0.495E+02 -.117E+03 -.137E+03 -.846E+01 0.153E+02 0.229E+02 0.261E-02 -.147E-02 -.103E-02
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0.226E+02 0.166E+02 -.801E+02 -.115E+02 -.212E+02 0.893E+02 -.112E+02 0.452E+01 -.914E+01 -.411E-02 -.323E-02 -.461E-02
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0.160E+02 0.152E+02 -.656E+02 -.155E+02 -.179E+02 0.727E+02 -.494E+00 0.266E+01 -.721E+01 0.504E-03 0.175E-02 -.212E-03
-.126E+01 0.342E+02 0.727E+02 -.191E+01 -.327E+02 -.769E+02 0.325E+01 -.132E+01 0.424E+01 0.658E-03 0.133E-02 0.538E-03
0.491E+02 0.101E+02 -.287E+02 -.485E+02 -.155E+02 0.303E+02 -.557E+00 0.541E+01 -.153E+01 -.241E-03 -.191E-02 -.365E-03
-.285E+02 -.245E+02 0.331E+02 0.254E+02 0.194E+02 -.420E+02 0.305E+01 0.502E+01 0.890E+01 -.825E-03 0.185E-03 -.155E-02
0.105E+02 0.637E+02 -.140E+02 -.690E+01 -.687E+02 0.145E+02 -.357E+01 0.490E+01 -.634E+00 -.231E-02 -.224E-02 0.981E-03
-.543E+02 -.373E+02 -.102E+02 0.522E+02 0.361E+02 0.768E+01 0.214E+01 0.102E+01 0.252E+01 0.985E-03 -.109E-04 -.170E-02
0.647E+02 0.422E+02 -.361E+02 -.676E+02 -.432E+02 0.313E+02 0.318E+01 0.104E+01 0.485E+01 -.242E-02 -.128E-02 0.225E-03
0.110E+02 -.926E+01 0.297E+02 -.135E+02 0.146E+02 -.244E+02 0.245E+01 -.539E+01 -.531E+01 -.107E-02 -.238E-02 -.380E-03
0.173E+02 0.624E+02 0.351E+02 -.142E+02 -.666E+02 -.342E+02 -.295E+01 0.406E+01 -.765E+00 0.257E-02 -.214E-02 0.438E-04
-.999E+01 -.465E+02 0.298E+02 0.550E+01 0.481E+02 -.252E+02 0.452E+01 -.166E+01 -.446E+01 0.879E-03 0.362E-03 -.642E-03
-.629E+00 -.242E+02 -.139E+02 0.656E+01 0.252E+02 0.135E+02 -.593E+01 -.107E+01 0.486E+00 -.313E-03 -.156E-02 0.807E-03
0.878E+01 -.609E+01 -.281E+00 -.130E+02 0.454E+01 0.331E+01 0.406E+01 0.158E+01 -.309E+01 0.647E-03 0.716E-03 0.370E-03
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0.139E+02 -.653E+01 -.167E+02 -.157E+02 0.444E+01 0.172E+02 0.189E+01 0.222E+01 -.455E+00 -.203E-03 -.554E-03 -.992E-03
0.782E+02 0.667E+02 0.415E+01 -.826E+02 -.667E+02 -.373E+01 0.435E+01 0.135E-02 -.326E+00 0.962E-03 -.152E-02 -.417E-03
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0.323E+02 0.276E+02 0.204E+02 -.313E+02 -.264E+02 -.210E+02 -.906E+00 -.123E+01 0.511E+00 -.130E-02 0.138E-02 -.102E-03
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0.311E+01 0.338E+02 0.431E+02 0.207E+00 -.320E+02 -.492E+02 -.335E+01 -.197E+01 0.611E+01 0.327E-03 0.187E-02 -.118E-02
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0.480E+02 -.850E+02 0.377E+02 -.428E+02 0.853E+02 -.308E+02 -.535E+01 -.243E+00 -.695E+01 0.482E-02 -.148E-02 0.665E-03
-.998E+01 -.376E+02 0.257E+02 0.698E+01 0.286E+02 -.274E+02 0.303E+01 0.887E+01 0.176E+01 -.588E-02 -.376E-03 0.241E-02
0.584E+02 0.795E+02 -.650E+01 -.500E+02 -.748E+02 0.865E+00 -.838E+01 -.465E+01 0.553E+01 0.275E-02 0.474E-02 0.293E-03
-.836E+02 -.147E+02 -.803E+00 0.845E+02 0.122E+02 -.118E+02 -.107E+01 0.243E+01 0.122E+02 -.330E-02 0.134E-02 -.911E-03
-.425E+02 -.245E+00 -.294E+01 0.509E+02 0.151E+01 -.118E+01 -.838E+01 -.129E+01 0.406E+01 -.755E-03 0.361E-03 -.546E-02
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0.143E+02 0.178E+02 -.644E+01 -.219E+02 -.223E+02 -.360E+01 0.760E+01 0.427E+01 0.980E+01 -.243E-03 -.346E-02 0.197E-02
-.119E+02 -.376E+02 -.639E+02 0.217E+02 0.255E+02 0.708E+02 -.997E+01 0.124E+02 -.654E+01 0.961E-03 -.165E-02 -.439E-03
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-.697E+01 0.629E+02 0.610E+01 0.377E+01 -.641E+02 -.247E+01 0.322E+01 0.117E+01 -.369E+01 0.925E-03 -.145E-02 0.172E-02
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0.863E+02 -.227E+02 0.469E+00 -.898E+02 0.201E+02 -.348E+01 0.358E+01 0.261E+01 0.301E+01 -.959E-03 0.555E-03 0.127E-02
-.256E+02 0.516E+02 -.639E+01 0.294E+02 -.503E+02 0.540E+01 -.366E+01 -.128E+01 0.975E+00 0.173E-02 0.104E-03 0.110E-02
-.385E+02 0.585E+01 -.266E+02 0.397E+02 -.873E+01 0.230E+02 -.103E+01 0.293E+01 0.350E+01 -.259E-03 -.412E-03 -.480E-03
-.117E+01 0.290E+02 0.116E+02 0.333E+01 -.273E+02 -.104E+02 -.212E+01 -.162E+01 -.108E+01 0.551E-03 0.123E-02 0.104E-02
0.506E+02 -.380E+02 0.280E+02 -.565E+02 0.408E+02 -.298E+02 0.604E+01 -.296E+01 0.179E+01 -.216E-03 0.364E-03 0.144E-03
-.276E+02 -.565E+02 -.715E+00 0.297E+02 0.632E+02 0.860E+00 -.219E+01 -.658E+01 -.199E+00 -.235E-03 0.206E-03 0.321E-03
0.387E+02 0.717E+02 0.322E+01 -.417E+02 -.778E+02 -.427E+01 0.313E+01 0.618E+01 0.108E+01 -.155E-03 0.379E-04 -.204E-03
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0.197E+02 0.227E+02 -.411E+02 -.229E+02 -.252E+02 0.469E+02 0.319E+01 0.247E+01 -.583E+01 -.407E-03 -.364E-03 -.226E-03
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0.371E+02 0.850E+01 -.349E+02 -.410E+02 -.103E+02 0.386E+02 0.387E+01 0.183E+01 -.364E+01 0.101E-04 -.103E-03 0.251E-03
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0.368E+02 0.733E+01 0.238E+02 -.413E+02 -.751E+01 -.266E+02 0.447E+01 0.275E+00 0.287E+01 0.328E-03 0.525E-03 0.535E-03
0.262E+02 -.888E+01 -.170E+01 -.276E+02 0.113E+02 -.722E-01 0.143E+01 -.238E+01 0.179E+01 -.471E-04 0.414E-03 0.216E-03
-.342E+01 0.345E+01 -.126E+02 0.451E+01 -.628E+01 0.140E+02 -.114E+01 0.271E+01 -.143E+01 -.333E-04 0.277E-03 -.159E-03
0.117E+02 0.197E+02 0.881E+01 -.132E+02 -.227E+02 -.937E+01 0.151E+01 0.292E+01 0.558E+00 0.341E-03 0.740E-04 0.197E-03
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0.816E+01 -.613E+00 -.200E+02 -.945E+01 0.240E+01 0.224E+02 0.123E+01 -.172E+01 -.240E+01 -.473E-04 0.298E-03 -.287E-03
0.107E+02 -.133E+02 -.164E+02 -.122E+02 0.157E+02 0.174E+02 0.142E+01 -.235E+01 -.103E+01 0.746E-04 -.384E-03 0.731E-04
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-.242E+02 0.140E+02 -.129E+01 0.264E+02 -.153E+02 0.277E+01 -.221E+01 0.125E+01 -.153E+01 0.684E-03 -.929E-03 0.373E-03
-----------------------------------------------------------------------------------------------
0.348E+02 -.365E+02 -.509E+02 0.110E-12 0.279E-12 -.121E-12 -.349E+02 0.365E+02 0.509E+02 -.255E-02 -.801E-02 -.758E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12839 5.69317 8.33663 0.053620 0.137320 0.154437
2.35472 0.98627 3.35231 0.015187 -0.053085 0.109139
2.32101 1.42239 0.62543 0.184519 0.120111 0.016748
3.66241 3.56535 9.82692 -0.003855 -0.156674 -0.088530
5.83424 4.08043 6.63269 -0.059643 0.136528 -0.065714
6.28842 8.26403 1.59760 -0.026315 -0.044347 0.047168
6.03096 6.46291 6.06729 -0.054213 -0.063242 -0.084575
4.27103 0.41626 8.39157 0.020410 -0.053393 -0.062217
5.02832 1.36597 0.55802 -0.124634 0.097720 0.046352
8.57435 7.87098 3.40318 0.016865 0.025284 0.036296
6.29037 2.16156 8.57624 0.106834 0.046494 0.094181
5.47397 1.34168 6.27561 -0.063077 -0.043274 -0.102027
0.88426 6.92936 9.59745 0.030221 0.105448 -0.098448
1.22390 2.64053 8.90035 0.153900 -0.018830 0.057031
2.24248 4.99347 4.80612 0.039159 -0.030565 -0.038240
4.54467 4.72298 4.13227 -0.023517 -0.015984 -0.003410
9.20438 6.28313 8.46959 -0.012164 -0.123879 0.071430
1.03873 7.73548 1.62872 0.062019 0.088858 -0.021641
7.77578 2.39833 6.14111 0.086515 -0.075710 -0.051506
9.20171 3.83682 9.09195 -0.045502 0.238086 -0.144199
7.38029 5.26518 3.65458 -0.024674 0.027893 -0.035835
5.21561 8.04590 4.06010 0.021692 0.000436 -0.111120
5.04931 8.85381 6.68352 -0.018259 0.085500 0.058759
10.03952 9.28861 5.36476 -0.099180 0.039229 -0.058083
3.62475 8.73049 2.07452 -0.061582 -0.011962 -0.060979
5.59292 0.08020 2.82348 -0.030078 0.193930 -0.002512
0.75675 6.01915 6.72421 0.039741 0.113489 0.044290
10.20369 3.80604 5.16594 -0.014574 -0.105775 0.041411
10.12931 6.06528 4.15251 -0.090366 0.025655 -0.103270
3.21361 2.81970 4.99616 -0.042466 -0.035095 0.057617
9.78594 1.77073 0.32579 -0.035301 -0.095585 0.059984
8.51809 4.72034 6.94872 0.055732 -0.176488 -0.010872
8.97424 4.93398 8.23362 -0.018031 0.040483 0.116107
6.01829 5.42824 6.99577 -0.009352 0.021757 -0.000513
3.36071 4.15829 4.61306 -0.091688 0.061584 -0.033174
5.54681 6.91666 9.32695 -0.101057 -0.071118 -0.186914
4.13237 4.75904 0.58375 -0.032304 0.090359 -0.096216
2.26749 7.98181 2.69053 0.016816 -0.021160 -0.059941
7.10588 8.31757 0.13634 0.084697 0.090286 0.053197
2.47379 1.34005 4.93908 -0.024261 -0.035306 0.024407
5.93923 4.39008 3.20624 -0.104840 -0.031179 0.026242
5.50718 0.88961 9.40871 0.050801 -0.103952 -0.148537
0.68225 5.26144 5.24145 0.029807 -0.160832 0.017056
4.53346 0.06006 6.78326 0.274721 0.115814 0.077287
2.20741 2.88302 10.20746 0.020642 -0.088865 -0.065882
9.95677 2.28316 9.09875 0.097619 -0.121165 0.130009
8.75809 9.26596 4.28158 0.033992 -0.090150 0.119109
5.92564 1.45705 1.97985 0.000026 -0.031778 0.048715
10.20248 7.20432 0.60113 -0.120304 0.023867 -0.063799
9.09886 3.34431 6.26975 0.036790 0.091218 0.129708
6.31813 2.55090 6.96855 0.028012 0.127495 0.024252
1.50830 0.99263 1.96560 -0.042361 0.023196 0.092629
5.92640 8.02710 5.54875 -0.017109 0.009470 0.013168
0.22569 10.11925 6.70018 -0.120602 0.007331 0.014985
5.17217 8.86111 2.63031 0.008146 -0.034902 -0.058012
0.31840 7.01155 8.01228 -0.076935 -0.034179 0.102708
8.73882 6.23357 3.22254 -0.040091 -0.097937 0.010833
9.01081 1.78081 1.85090 0.042553 0.070091 -0.060236
4.16798 6.30096 10.17810 -0.063030 0.058625 -0.035796
8.89984 8.35508 0.28136 0.022534 -0.135638 0.064517
3.39711 0.04773 5.56239 0.014269 0.069540 -0.106218
0.75827 8.67782 7.64680 -0.206704 -0.065429 -0.350457
5.87870 2.64142 3.25135 -0.028524 -0.021033 -0.068721
7.42976 1.69057 1.22853 -0.120783 -0.008000 -0.295628
1.06623 1.15128 5.97607 -0.019307 -0.237930 -0.234460
2.84747 4.53461 1.71333 -0.182868 0.276020 0.361443
5.80815 4.75436 1.38678 -0.074752 0.007246 0.063112
6.79567 9.89913 9.48977 0.028868 -0.043411 -0.052999
8.94407 0.62242 3.39544 -0.075621 0.035259 0.108451
1.59373 4.16634 1.04390 0.056150 0.065921 0.008386
9.52527 0.68039 8.07962 0.066241 -0.030361 -0.006836
7.35473 9.19464 5.49242 0.168791 0.048357 -0.083796
9.16839 5.86507 1.42364 0.039216 0.168333 0.126828
3.27722 6.73450 9.90180 0.184315 -0.090987 0.010117
9.21895 9.32880 0.30297 -0.097069 0.025589 -0.053709
2.92172 9.50149 5.41221 0.088713 0.076553 0.032740
1.18415 9.00268 8.51683 0.046370 0.039916 0.251397
5.41075 2.29117 4.09372 -0.032042 -0.037042 -0.056147
7.35406 2.06796 0.27797 0.068759 -0.107722 0.227837
1.11003 1.89634 6.66888 -0.049658 0.232762 0.246021
2.71740 5.25151 2.43660 0.070891 -0.150930 -0.171005
6.88026 9.54037 8.44683 0.002773 -0.039760 -0.008036
8.03356 1.13249 3.80262 0.080343 -0.105402 -0.106670
1.14987 4.98999 0.47186 -0.074848 0.092040 -0.064725
8.51629 0.81484 7.66338 0.052105 0.081764 -0.037413
7.79567 9.21113 6.49898 0.074172 -0.051058 0.058550
9.53366 4.84266 1.35371 0.160870 -0.141220 0.066996
7.69646 0.14874 9.64517 0.096826 -0.000062 0.072262
9.73871 1.05580 4.03690 -0.011138 -0.095830 -0.078761
0.84532 3.81009 1.75442 -0.047987 -0.010131 0.132444
9.39437 10.23656 8.82630 0.070398 0.001737 0.073295
6.82498 10.15644 5.42060 -0.074682 0.015843 -0.044487
8.23554 5.84093 0.84054 -0.084750 0.087735 0.008583
4.90904 7.98711 8.54518 0.029203 0.020185 0.015877
2.74627 6.71139 3.24598 -0.048977 -0.111122 -0.025161
0.86247 10.04569 1.72839 0.049572 -0.083068 -0.001929
9.22219 3.12756 2.45581 0.027204 -0.065326 0.026375
1.73402 8.79708 3.80104 -0.063936 0.070066 -0.008534
0.52694 2.03468 2.34061 -0.089246 0.055748 -0.003496
6.52676 4.06885 0.92039 0.038627 -0.168379 -0.017382
6.21468 5.75820 1.20725 -0.045488 0.118035 0.021365
10.01509 2.74285 7.22074 -0.028506 -0.075954 -0.043079
-----------------------------------------------------------------------------------
total drift: -0.062661 -0.022230 -0.006659
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.0889029138 eV
energy without entropy= -668.1007411008 energy(sigma->0) = -668.09284898
d Force = 0.3870022E-02[-0.251E-03, 0.799E-02] d Energy = 0.3964212E-02-0.942E-04
d Force =-0.5461723E+01[-0.547E+01,-0.545E+01] d Ewald =-0.5461727E+01 0.397E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1508573E-01 (-0.1512390E+01)
number of electron 389.9999966 magnetization
augmentation part 20.0597066 magnetization
free energy = -0.668103986169E+03 energy without entropy= -0.668115792242E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 2) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.2555242E-01 (-0.3227759E-01)
number of electron 389.9999967 magnetization
augmentation part 20.0570864 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8671
0.8671
free energy = -0.668129538586E+03 energy without entropy= -0.668141340144E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 3) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.3131465E-02 (-0.8525596E-03)
number of electron 389.9999967 magnetization
augmentation part 20.0553849 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
1.1105 1.5750
free energy = -0.668126407120E+03 energy without entropy= -0.668138210770E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 4) ---------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.1103199E-02 (-0.4865903E-03)
number of electron 389.9999967 magnetization
augmentation part 20.0555098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3440
2.0036 1.0141 1.0141
free energy = -0.668125303921E+03 energy without entropy= -0.668137111619E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 5) ---------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) :-0.8504313E-04 (-0.1171605E-03)
number of electron 389.9999967 magnetization
augmentation part 20.0556152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3264
2.2954 1.1119 1.1119 0.7864
free energy = -0.668125388964E+03 energy without entropy= -0.668137197177E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 6) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.8841573E-05 (-0.2554190E-04)
number of electron 389.9999967 magnetization
augmentation part 20.0553388 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2931
2.3321 1.1786 1.1786 0.8880 0.8880
free energy = -0.668125397806E+03 energy without entropy= -0.668137205741E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 10( 7) ---------------------------------------
eigenvalue-minimisations : 3248
total energy-change (2. order) : 0.9691852E-05 (-0.2393339E-05)
number of electron 389.9999967 magnetization
augmentation part 20.0553388 magnetization
free energy = -0.668125388114E+03 energy without entropy= -0.668137195923E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1088 2 -73.2838 3 -73.1054 4 -72.7306 5 -73.4577
6 -73.0203 7 -73.3533 8 -73.2652 9 -72.9337 10 -72.9702
11 -73.3148 12 -73.3745 13 -72.9692 14 -73.2290 15 -73.5411
16 -73.1045 17 -73.2209 18 -73.1184 19 -73.7085 20 -73.4781
21 -73.0309 22 -73.1844 23 -73.0204 24 -72.8389 25 -73.0839
26 -73.0934 27 -73.5923 28 -73.5485 29 -73.2355 30 -73.5068
31 -73.1002 32 -73.5689 33 -31.4818 34 -31.4059 35 -31.6265
36 -86.0149 37 -86.1438 38 -86.5607 39 -86.5901 40 -87.1732
41 -87.2231 42 -87.2199 43 -87.9722 44 -87.1706 45 -86.7352
46 -87.5696 47 -86.6999 48 -86.8781 49 -87.0553 50 -87.4275
51 -87.8420 52 -86.6961 53 -87.1008 54 -87.0267 55 -87.3709
56 -87.8669 57 -87.4029 58 -86.4902 59 -64.9661 60 -65.4515
61 -65.2447 62 -65.6960 63 -65.2636 64 -65.0177 65 -65.4693
66 -65.2096 67 -50.5672 68 -50.5951 69 -50.8007 70 -51.1369
71 -50.8870 72 -50.4214 73 -50.6568 74 -35.7839 75 -36.2766
76 -36.3671 77 -36.2952 78 -35.8979 79 -36.3298 80 -36.2585
81 -35.7634 82 -34.8477 83 -34.7760 84 -34.2601 85 -34.9162
86 -34.7776 87 -34.5977 88 -34.8119 89 -34.6187 90 -34.4213
91 -34.7437 92 -34.7117 93 -34.7719 94 -32.7214 95 -33.1605
96 -33.5650 97 -32.8961 98 -33.0918 99 -33.9585 100 -34.7965
101 -34.7525 102 -34.3565
E-fermi : 2.3070 XC(G=0): -8.8635 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0690 2.00000
2 -18.5822 2.00000
3 -18.4734 2.00000
4 -18.1906 2.00000
5 -18.1551 2.00000
6 -18.0891 2.00000
7 -18.0114 2.00000
8 -17.9413 2.00000
9 -17.7697 2.00000
10 -17.6773 2.00000
11 -17.5792 2.00000
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14 -17.3587 2.00000
15 -17.2654 2.00000
16 -17.1913 2.00000
17 -17.1350 2.00000
18 -17.0857 2.00000
19 -17.0724 2.00000
20 -17.0394 2.00000
21 -17.0265 2.00000
22 -17.0093 2.00000
23 -16.9725 2.00000
24 -16.9102 2.00000
25 -16.8894 2.00000
26 -16.8611 2.00000
27 -16.8198 2.00000
28 -16.7848 2.00000
29 -16.6764 2.00000
30 -16.6329 2.00000
31 -16.5367 2.00000
32 -16.5087 2.00000
33 -14.1216 2.00000
34 -13.9223 2.00000
35 -13.5665 2.00000
36 -13.4298 2.00000
37 -13.2857 2.00000
38 -13.0503 2.00000
39 -13.0083 2.00000
40 -12.9611 2.00000
41 -10.2485 2.00000
42 -10.1907 2.00000
43 -9.9486 2.00000
44 -9.8558 2.00000
45 -9.7240 2.00000
46 -9.6389 2.00000
47 -8.6843 2.00000
48 -8.2632 2.00000
49 -8.0915 2.00000
50 -7.7402 2.00000
51 -7.6248 2.00000
52 -7.4080 2.00000
53 -7.3055 2.00000
54 -7.1966 2.00000
55 -6.9924 2.00000
56 -6.8869 2.00000
57 -6.7270 2.00000
58 -6.5624 2.00000
59 -6.5433 2.00000
60 -6.4675 2.00000
61 -6.4030 2.00000
62 -6.1736 2.00000
63 -6.0655 2.00000
64 -5.9209 2.00000
65 -5.8000 2.00000
66 -5.7412 2.00000
67 -5.5954 2.00000
68 -5.4124 2.00000
69 -5.3509 2.00000
70 -5.2739 2.00000
71 -5.1815 2.00000
72 -5.0876 2.00000
73 -5.0271 2.00000
74 -4.9390 2.00000
75 -4.8167 2.00000
76 -4.7757 2.00000
77 -4.7127 2.00000
78 -4.7082 2.00000
79 -4.5928 2.00000
80 -4.5164 2.00000
81 -4.4620 2.00000
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84 -4.1715 2.00000
85 -4.1575 2.00000
86 -4.0515 2.00000
87 -4.0184 2.00000
88 -3.9475 2.00000
89 -3.9120 2.00000
90 -3.7788 2.00000
91 -3.7304 2.00000
92 -3.7202 2.00000
93 -3.6036 2.00000
94 -3.5456 2.00000
95 -3.4808 2.00000
96 -3.4734 2.00000
97 -3.3823 2.00000
98 -3.3335 2.00000
99 -3.2450 2.00000
100 -3.1992 2.00000
101 -3.1618 2.00000
102 -3.0671 2.00000
103 -3.0310 2.00000
104 -2.9466 2.00000
105 -2.8755 2.00000
106 -2.8457 2.00000
107 -2.7724 2.00000
108 -2.7402 2.00000
109 -2.6443 2.00000
110 -2.6077 2.00000
111 -2.5685 2.00000
112 -2.5097 2.00000
113 -2.4834 2.00000
114 -2.3865 2.00000
115 -2.3444 2.00000
116 -2.2860 2.00000
117 -2.2335 2.00000
118 -2.1543 2.00000
119 -2.1158 2.00000
120 -2.0712 2.00000
121 -2.0251 2.00000
122 -1.9888 2.00000
123 -1.9119 2.00000
124 -1.8788 2.00000
125 -1.8147 2.00000
126 -1.7962 2.00000
127 -1.7541 2.00000
128 -1.7216 2.00000
129 -1.6805 2.00000
130 -1.6167 2.00000
131 -1.5787 2.00000
132 -1.5187 2.00000
133 -1.5059 2.00000
134 -1.4314 2.00000
135 -1.4179 2.00000
136 -1.3770 2.00000
137 -1.3085 2.00000
138 -1.2911 2.00000
139 -1.2717 2.00000
140 -1.2278 2.00000
141 -1.1075 2.00000
142 -1.0520 2.00000
143 -1.0434 2.00000
144 -1.0206 2.00000
145 -0.9840 2.00000
146 -0.9586 2.00000
147 -0.9260 2.00000
148 -0.9118 2.00000
149 -0.8405 2.00000
150 -0.8204 2.00000
151 -0.7627 2.00000
152 -0.7334 2.00000
153 -0.7252 2.00000
154 -0.6699 2.00000
155 -0.6582 2.00000
156 -0.6368 2.00000
157 -0.6112 2.00000
158 -0.5531 2.00000
159 -0.5071 2.00000
160 -0.4830 2.00000
161 -0.4404 2.00000
162 -0.3922 2.00000
163 -0.3744 2.00000
164 -0.3220 2.00000
165 -0.3096 2.00000
166 -0.2652 2.00000
167 -0.2413 2.00000
168 -0.2277 2.00000
169 -0.1421 2.00000
170 -0.1199 2.00000
171 -0.0930 2.00000
172 -0.0749 2.00000
173 0.0012 2.00000
174 0.0790 2.00000
175 0.1185 2.00000
176 0.1659 2.00000
177 0.2159 2.00000
178 0.2279 2.00000
179 0.3231 2.00000
180 0.3576 2.00000
181 0.4561 2.00000
182 0.4791 2.00000
183 0.5282 2.00000
184 0.6483 2.00000
185 0.6915 2.00000
186 0.7971 2.00000
187 0.8429 2.00000
188 0.9893 2.00000
189 1.0244 2.00000
190 1.1095 2.00000
191 1.1809 2.00000
192 1.5340 2.00000
193 1.6160 2.00001
194 1.7192 2.00026
195 2.1469 1.98028
196 5.8255 -0.00000
197 6.3504 -0.00000
198 6.6087 -0.00000
199 6.6806 -0.00000
200 6.7703 -0.00000
201 6.8643 -0.00000
202 6.9131 -0.00000
203 7.0570 -0.00000
204 7.1231 -0.00000
205 7.2687 -0.00000
206 7.4069 -0.00000
207 7.5025 -0.00000
208 7.5449 -0.00000
209 7.5965 -0.00000
210 7.6295 -0.00000
211 7.6497 0.00000
212 7.7357 0.00000
213 7.7562 0.00000
214 7.7990 0.00000
215 7.8847 0.00000
216 7.9842 0.00000
217 8.0422 0.00000
218 8.0861 0.00000
219 8.2010 0.00000
220 8.2290 0.00000
221 8.3691 0.00000
222 8.4163 0.00000
223 8.5560 0.00000
224 8.5714 0.00000
225 8.5813 0.00000
226 8.5961 0.00000
227 8.6641 0.00000
228 8.7170 0.00000
229 8.7698 0.00000
230 8.8462 0.00000
231 8.8948 0.00000
232 8.9581 0.00000
233 9.0421 0.00000
234 9.0862 0.00000
235 9.1460 0.00000
236 9.2018 0.00000
237 9.3007 0.00000
238 9.3137 0.00000
239 9.3600 0.00000
240 9.3882 0.00000
241 9.4433 0.00000
242 9.5234 0.00000
243 9.5442 0.00000
244 9.6197 0.00000
245 9.7276 0.00000
246 9.8009 0.00000
247 9.8192 0.00000
248 9.9212 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -19.0658 2.00000
2 -18.6143 2.00000
3 -18.4415 2.00000
4 -18.1856 2.00000
5 -18.1290 2.00000
6 -18.1050 2.00000
7 -18.0208 2.00000
8 -17.9638 2.00000
9 -17.7558 2.00000
10 -17.6848 2.00000
11 -17.6020 2.00000
12 -17.4773 2.00000
13 -17.4068 2.00000
14 -17.3375 2.00000
15 -17.2546 2.00000
16 -17.1919 2.00000
17 -17.1298 2.00000
18 -17.0944 2.00000
19 -17.0611 2.00000
20 -17.0313 2.00000
21 -17.0299 2.00000
22 -17.0117 2.00000
23 -16.9748 2.00000
24 -16.9086 2.00000
25 -16.8873 2.00000
26 -16.8621 2.00000
27 -16.8252 2.00000
28 -16.7859 2.00000
29 -16.6789 2.00000
30 -16.6393 2.00000
31 -16.5359 2.00000
32 -16.5113 2.00000
33 -14.1218 2.00000
34 -13.9204 2.00000
35 -13.5671 2.00000
36 -13.4308 2.00000
37 -13.2875 2.00000
38 -13.0527 2.00000
39 -13.0075 2.00000
40 -12.9613 2.00000
41 -10.2557 2.00000
42 -10.1896 2.00000
43 -9.9904 2.00000
44 -9.8015 2.00000
45 -9.7201 2.00000
46 -9.6303 2.00000
47 -8.6846 2.00000
48 -8.2424 2.00000
49 -8.0766 2.00000
50 -7.7694 2.00000
51 -7.5645 2.00000
52 -7.4382 2.00000
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54 -7.2014 2.00000
55 -7.0472 2.00000
56 -6.8830 2.00000
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60 -6.5160 2.00000
61 -6.4537 2.00000
62 -6.0667 2.00000
63 -5.9127 2.00000
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65 -5.8144 2.00000
66 -5.7468 2.00000
67 -5.6035 2.00000
68 -5.4481 2.00000
69 -5.2986 2.00000
70 -5.2619 2.00000
71 -5.2204 2.00000
72 -5.0737 2.00000
73 -4.9559 2.00000
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90 -3.8365 2.00000
91 -3.7750 2.00000
92 -3.7480 2.00000
93 -3.5791 2.00000
94 -3.5526 2.00000
95 -3.4549 2.00000
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100 -3.2539 2.00000
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116 -2.3038 2.00000
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118 -2.2012 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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0.042 -0.053 -0.062 -8.991 0.007 0.083 10.893 -0.009
0.028 -0.035 0.022 0.007 -8.877 -0.030 -0.009 10.741
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-0.035 0.044 -0.030 -0.009 10.741 0.040 0.013 -12.860
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 489.17205 489.17205 489.17205
Ewald -4470.20597 -3919.09526 -3394.57989 547.28530 -64.02244 139.14439
Hartree 2591.27579 2810.88229 3132.24042 56.10889 -48.20847 129.00995
E(xc) -1683.25932 -1681.97619 -1682.02599 0.81027 -0.28629 0.19162
Local -3450.74617 -4187.59778 -5016.02299 -549.65963 120.49195 -252.29006
n-local -250.88000 -236.23257 -238.85246 22.41765 -2.36494 -2.28889
augment 114.39454 111.68330 110.62615 -4.28763 -0.39916 0.31228
Kinetic 6640.78370 6574.17846 6569.99592 -91.27131 -3.10026 -4.28720
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.4653702 -38.9857027 -29.4467891 -18.5964637 2.1103925 9.7920771
in kB -28.1370193 -56.3534862 -42.5650715 -26.8810227 3.0505535 14.1543602
external PRESSURE = -42.3518590 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
10.349000000 0.000000000 0.000000000 0.096627693 0.000000000 0.000000000
0.000000000 10.349000000 0.000000000 0.000000000 0.096627693 0.000000000
0.000000000 0.000000000 10.349000000 0.000000000 0.000000000 0.096627693
length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.995E+01 0.406E+02 0.413E+00 0.119E+02 -.458E+02 -.792E+00 -.185E+01 0.523E+01 0.444E+00 0.156E-03 0.349E-03 -.701E-03
-.395E+02 -.831E+01 -.309E+01 0.441E+02 0.113E+02 0.396E+01 -.451E+01 -.303E+01 -.816E+00 0.260E-03 -.588E-03 -.961E-03
-.291E+02 -.177E+02 -.151E+02 0.330E+02 0.197E+02 0.182E+02 -.386E+01 -.210E+01 -.309E+01 -.392E-03 -.108E-03 0.307E-03
0.367E+02 0.878E+01 -.346E+02 -.405E+02 -.106E+02 0.382E+02 0.378E+01 0.185E+01 -.361E+01 -.519E-04 0.399E-04 -.404E-03
-.233E+01 0.388E+02 -.273E+02 0.171E+01 -.429E+02 0.311E+02 0.652E+00 0.403E+01 -.368E+01 -.130E-03 -.115E-03 -.108E-03
0.436E+01 -.319E+02 0.474E+01 -.696E+01 0.367E+02 -.516E+01 0.253E+01 -.479E+01 0.388E+00 0.452E-03 -.491E-03 0.122E-02
0.368E+02 0.748E+01 0.239E+02 -.414E+02 -.770E+01 -.268E+02 0.448E+01 0.258E+00 0.288E+01 -.179E-03 0.114E-02 -.121E-02
0.264E+02 -.883E+01 -.161E+01 -.278E+02 0.112E+02 -.162E+00 0.144E+01 -.238E+01 0.179E+01 0.644E-03 -.326E-03 0.799E-04
-.343E+01 0.317E+01 -.127E+02 0.449E+01 -.592E+01 0.141E+02 -.112E+01 0.270E+01 -.143E+01 0.393E-03 -.674E-03 -.429E-03
0.117E+02 0.196E+02 0.905E+01 -.132E+02 -.226E+02 -.963E+01 0.149E+01 0.292E+01 0.572E+00 -.309E-03 -.125E-03 -.124E-02
-.439E+01 -.189E+02 -.116E+02 0.477E+01 0.216E+02 0.129E+02 -.367E+00 -.274E+01 -.127E+01 0.317E-03 -.925E-04 -.402E-03
0.811E+01 -.484E+00 -.200E+02 -.937E+01 0.223E+01 0.224E+02 0.122E+01 -.172E+01 -.238E+01 -.394E-03 0.314E-04 -.183E-03
0.105E+02 -.132E+02 -.162E+02 -.119E+02 0.155E+02 0.172E+02 0.140E+01 -.234E+01 -.101E+01 -.400E-03 0.305E-03 -.510E-03
-.338E+02 0.151E+02 0.250E+02 0.374E+02 -.186E+02 -.274E+02 -.353E+01 0.333E+01 0.237E+01 -.398E-03 0.308E-03 -.118E-02
-.177E+02 -.360E+02 0.115E+02 0.197E+02 0.411E+02 -.122E+02 -.199E+01 -.495E+01 0.779E+00 -.376E-03 0.610E-03 -.118E-02
-.242E+02 0.139E+02 -.124E+01 0.263E+02 -.152E+02 0.266E+01 -.219E+01 0.127E+01 -.150E+01 -.191E-03 0.897E-04 0.113E-02
-----------------------------------------------------------------------------------------------
0.364E+02 -.385E+02 -.519E+02 -.465E-12 -.158E-12 -.170E-12 -.364E+02 0.385E+02 0.519E+02 -.246E-01 0.141E-01 -.214E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12899 5.69760 8.33971 0.092255 0.068701 -0.064001
2.35421 0.98353 3.35917 -0.039547 -0.044214 -0.005393
2.33047 1.42630 0.63407 0.075423 0.087256 0.088293
3.66465 3.55877 9.82403 -0.020693 -0.047544 -0.000201
5.83566 4.08724 6.63178 -0.065042 0.069869 -0.034529
6.28725 8.26495 1.59666 0.011503 -0.048032 0.019769
6.02453 6.46301 6.06136 -0.036550 -0.069336 -0.015451
4.27439 0.41093 8.39144 0.066257 -0.002213 -0.093458
5.02677 1.36911 0.55243 -0.067467 0.039147 -0.019807
8.57914 7.86783 3.41073 -0.026444 0.021897 -0.013250
6.29582 2.16352 8.58094 0.065591 0.027120 -0.035617
5.47728 1.34706 6.26513 0.047751 0.118424 0.080793
0.88176 6.93747 9.59446 0.021050 0.109985 -0.008485
1.22585 2.63990 8.90569 0.076046 -0.069183 -0.001435
2.23999 4.99010 4.80576 0.004191 0.014928 -0.040684
4.54164 4.71566 4.13228 -0.033397 0.033175 0.005946
9.20475 6.27711 8.47253 0.023590 -0.038933 0.072853
1.04135 7.73862 1.62287 -0.039564 0.067528 -0.092482
7.77698 2.39597 6.14038 0.041583 -0.006146 0.019769
9.20643 3.83867 9.09121 0.017515 0.046070 -0.082626
7.37501 5.26530 3.64650 -0.016400 0.022728 0.024991
5.22194 8.05009 4.05769 0.011817 -0.031067 -0.044887
5.05044 8.85762 6.68213 0.040572 0.049712 0.039580
10.03243 9.29460 5.36595 -0.042963 0.013107 -0.053394
3.62498 8.72904 2.07448 -0.010529 -0.008807 -0.060581
5.58936 0.08676 2.82109 -0.061660 -0.012938 0.007838
0.75826 6.02687 6.72326 0.023565 0.009235 -0.027643
10.20308 3.80222 5.17017 0.013172 -0.052548 0.044278
10.12549 6.06137 4.14988 0.036126 -0.069086 0.035346
3.20907 2.81736 4.99568 -0.040555 0.046191 0.064269
9.77720 1.77102 0.32751 0.073330 -0.133756 0.016304
8.51526 4.72050 6.94874 0.071152 -0.111824 0.087710
8.98023 4.92944 8.23496 -0.115862 0.099865 0.058055
6.01663 5.43414 6.99535 0.008429 0.033673 0.081769
3.35506 4.15584 4.60920 -0.050934 -0.016241 0.012932
5.55035 6.91970 9.32567 -0.163430 -0.045214 -0.139957
4.13406 4.75785 0.57928 -0.203191 0.038162 0.078630
2.26691 7.98025 2.68631 0.018891 -0.012648 0.042144
7.10521 8.31630 0.13601 0.010391 0.071431 0.084280
2.47074 1.33928 4.94363 0.048938 -0.023995 -0.012864
5.93325 4.38805 3.20531 -0.062163 -0.011424 -0.000830
5.51172 0.88425 9.40407 0.019013 0.009673 0.052513
0.68132 5.25878 5.24245 -0.044653 -0.077092 0.009476
4.54595 0.06725 6.78275 0.017617 0.038591 -0.103472
2.20777 2.88134 10.20916 0.090364 0.051691 0.104574
9.95969 2.27574 9.10410 0.070106 0.070130 0.059643
8.75802 9.26542 4.28126 0.049928 -0.095368 0.103466
5.92367 1.45814 1.97481 0.008271 -0.017963 -0.013027
10.19614 7.20699 0.60044 0.066715 -0.024750 0.016044
9.09717 3.34733 6.27614 0.092869 -0.097902 0.051977
6.31837 2.55865 6.97266 0.075174 -0.019577 -0.094011
1.50992 0.99496 1.97296 -0.011735 0.024805 0.014664
5.92875 8.02901 5.54871 -0.022004 0.065146 -0.035527
0.22267 10.11966 6.70197 -0.149581 -0.008232 -0.080062
5.17379 8.86166 2.62933 -0.054518 0.116715 -0.064389
0.31520 7.01309 8.01411 -0.131069 -0.082798 -0.028274
8.73650 6.23015 3.22519 -0.063848 -0.038465 -0.011457
9.01299 1.77475 1.85361 -0.163806 0.114469 -0.080922
4.17227 6.29935 10.17439 0.061294 -0.023586 0.016123
8.89190 8.34866 0.28639 0.138304 0.128472 0.029963
3.40378 0.05657 5.56070 0.161771 0.021999 0.051106
0.74532 8.67566 7.63409 0.097938 0.081095 0.269078
5.87739 2.64198 3.24326 -0.077162 -0.039350 0.072061
7.42863 1.68759 1.22479 0.010915 -0.161291 0.152793
1.06505 1.14032 5.97130 -0.041627 0.312763 0.252461
2.84395 4.54198 1.72238 0.037509 -0.126174 -0.310741
5.80513 4.75501 1.38933 -0.101622 -0.036296 0.001111
6.80050 9.89596 9.48976 -0.021050 0.033446 0.041019
8.94164 0.61981 3.39718 0.006629 -0.106414 -0.107593
1.59232 4.17433 1.04669 0.014922 -0.056498 0.011750
9.52949 0.68284 8.08203 0.148887 -0.006615 -0.038143
7.35995 9.19524 5.49071 0.018266 -0.036118 -0.039074
9.16986 5.87001 1.42999 0.088771 -0.010328 0.054111
3.28488 6.72993 9.90178 0.010350 0.009658 -0.048636
9.21386 9.32591 0.29986 -0.149365 -0.122041 -0.056735
2.92907 9.51102 5.41477 0.060390 0.011049 0.030105
1.17905 8.99877 8.51717 -0.166041 -0.097719 -0.207347
5.40993 2.29011 4.08755 0.002315 -0.022422 -0.117165
7.35439 2.06356 0.28457 0.052784 0.044391 -0.157139
1.10658 1.89854 6.67257 -0.064891 -0.205583 -0.162300
2.71724 5.25106 2.43540 0.000348 0.226061 0.182123
6.87925 9.53906 8.45053 0.046293 -0.087009 -0.138170
8.03676 1.12748 3.79753 -0.096108 -0.003664 -0.013760
1.14558 4.99488 0.46575 -0.034513 0.021810 0.032752
8.52511 0.81958 7.66309 -0.043191 0.088752 -0.054723
7.79769 9.20698 6.49770 0.089430 -0.021172 0.077594
9.54121 4.84530 1.35919 0.085860 -0.013971 0.064976
7.69869 0.14791 9.64866 0.107520 -0.004500 0.054768
9.73645 1.05038 4.03053 0.092103 -0.033069 0.033883
0.84617 3.80797 1.76184 0.010377 0.075391 0.004452
9.40021 10.24123 8.82609 0.033422 -0.088474 0.144492
6.82344 10.15159 5.41720 -0.070070 0.068238 -0.031708
8.23826 5.84875 0.84611 -0.108798 0.045189 -0.004741
4.90925 7.98847 8.54404 0.031846 0.026528 0.018607
2.74250 6.70569 3.24294 -0.064155 -0.042224 -0.036273
0.86952 10.04546 1.72882 0.040035 -0.056793 -0.000556
9.22406 3.12294 2.45489 0.015647 -0.060147 0.038235
1.73139 8.80008 3.79696 -0.039317 0.027642 -0.040593
0.51998 2.03837 2.33909 -0.017063 0.002080 -0.004463
6.52002 4.06462 0.92406 0.063633 -0.139076 -0.014027
6.20832 5.75893 1.21035 -0.009558 0.133893 0.007070
10.01681 2.73376 7.22180 -0.074619 -0.020054 -0.075933
-----------------------------------------------------------------------------------
total drift: -0.054878 -0.024987 -0.002862
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.1253881137 eV
energy without entropy= -668.1371959235 energy(sigma->0) = -668.12932405
d Force = 0.3625205E-01[-0.629E-02, 0.788E-01] d Energy = 0.3648520E-01-0.233E-03
d Force =-0.1133466E+02[-0.114E+02,-0.112E+02] d Ewald =-0.1133494E+02 0.284E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.036485 1 .order -0.036252 -0.078795 0.006291
(g-gl).g = 0.128E+00 g.g = 0.128E+00 gl.gl = 0.151E+00
g(Force) = 0.128E+00 g(Stress)= 0.000E+00 ortho =-0.113E-02
gamma = 0.84473
trial = 0.62136
opt step = 0.57611 (harmonic = 0.57542) maximal distance =0.01157846
next E = -668.125617 (d E = -0.03671)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 1) ---------------------------------------
eigenvalue-minimisations : 4000
total energy-change (2. order) :-0.9601147E-04 (-0.7973299E-02)
number of electron 389.9999968 magnetization
augmentation part 20.0552223 magnetization
free energy = -0.668125493817E+03 energy without entropy= -0.668137303021E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 2) ---------------------------------------
eigenvalue-minimisations : 4720
total energy-change (2. order) :-0.1280493E-03 (-0.1646737E-03)
number of electron 389.9999968 magnetization
augmentation part 20.0555985 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8493
0.8493
free energy = -0.668125621866E+03 energy without entropy= -0.668137431272E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 3) ---------------------------------------
eigenvalue-minimisations : 3992
total energy-change (2. order) : 0.1814778E-04 (-0.3929929E-05)
number of electron 389.9999968 magnetization
augmentation part 20.0555924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4224
1.0509 1.7940
free energy = -0.668125603719E+03 energy without entropy= -0.668137412940E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 11( 4) ---------------------------------------
eigenvalue-minimisations : 3696
total energy-change (2. order) : 0.6820617E-05 (-0.3228523E-05)
number of electron 389.9999968 magnetization
augmentation part 20.0555924 magnetization
free energy = -0.668125596898E+03 energy without entropy= -0.668137405817E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1082 2 -73.2838 3 -73.1048 4 -72.7303 5 -73.4557
6 -73.0194 7 -73.3519 8 -73.2627 9 -72.9360 10 -72.9710
11 -73.3129 12 -73.3734 13 -72.9681 14 -73.2268 15 -73.5397
16 -73.1036 17 -73.2216 18 -73.1192 19 -73.7098 20 -73.4785
21 -73.0307 22 -73.1836 23 -73.0196 24 -72.8410 25 -73.0842
26 -73.0940 27 -73.5932 28 -73.5483 29 -73.2357 30 -73.5077
31 -73.0980 32 -73.5685 33 -31.4839 34 -31.4052 35 -31.6262
36 -86.0164 37 -86.1425 38 -86.5608 39 -86.5909 40 -87.1762
41 -87.2237 42 -87.2198 43 -87.9706 44 -87.1708 45 -86.7354
46 -87.5687 47 -86.7020 48 -86.8803 49 -87.0546 50 -87.4291
51 -87.8399 52 -86.6942 53 -87.1002 54 -87.0285 55 -87.3703
56 -87.8685 57 -87.4041 58 -86.4897 59 -64.9667 60 -65.4494
61 -65.2480 62 -65.6956 63 -65.2646 64 -65.0202 65 -65.4688
66 -65.2108 67 -50.5687 68 -50.5946 69 -50.8021 70 -51.1355
71 -50.8873 72 -50.4224 73 -50.6578 74 -35.7806 75 -36.2771
76 -36.3669 77 -36.3028 78 -35.8985 79 -36.3234 80 -36.2668
81 -35.7541 82 -34.8444 83 -34.7708 84 -34.2618 85 -34.9139
86 -34.7766 87 -34.5999 88 -34.8111 89 -34.6146 90 -34.4238
91 -34.7405 92 -34.7102 93 -34.7710 94 -32.7221 95 -33.1606
96 -33.5647 97 -32.8957 98 -33.0934 99 -33.9558 100 -34.7963
101 -34.7518 102 -34.3587
E-fermi : 2.3063 XC(G=0): -8.8637 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0689 2.00000
2 -18.5820 2.00000
3 -18.4724 2.00000
4 -18.1903 2.00000
5 -18.1546 2.00000
6 -18.0887 2.00000
7 -18.0111 2.00000
8 -17.9410 2.00000
9 -17.7695 2.00000
10 -17.6762 2.00000
11 -17.5795 2.00000
12 -17.4973 2.00000
13 -17.3801 2.00000
14 -17.3590 2.00000
15 -17.2656 2.00000
16 -17.1909 2.00000
17 -17.1343 2.00000
18 -17.0849 2.00000
19 -17.0717 2.00000
20 -17.0387 2.00000
21 -17.0262 2.00000
22 -17.0088 2.00000
23 -16.9713 2.00000
24 -16.9092 2.00000
25 -16.8886 2.00000
26 -16.8605 2.00000
27 -16.8193 2.00000
28 -16.7840 2.00000
29 -16.6770 2.00000
30 -16.6332 2.00000
31 -16.5364 2.00000
32 -16.5082 2.00000
33 -14.1217 2.00000
34 -13.9236 2.00000
35 -13.5660 2.00000
36 -13.4313 2.00000
37 -13.2830 2.00000
38 -13.0524 2.00000
39 -13.0073 2.00000
40 -12.9604 2.00000
41 -10.2468 2.00000
42 -10.1882 2.00000
43 -9.9485 2.00000
44 -9.8553 2.00000
45 -9.7217 2.00000
46 -9.6367 2.00000
47 -8.6850 2.00000
48 -8.2630 2.00000
49 -8.0909 2.00000
50 -7.7397 2.00000
51 -7.6246 2.00000
52 -7.4074 2.00000
53 -7.3056 2.00000
54 -7.1964 2.00000
55 -6.9924 2.00000
56 -6.8863 2.00000
57 -6.7268 2.00000
58 -6.5627 2.00000
59 -6.5431 2.00000
60 -6.4669 2.00000
61 -6.4030 2.00000
62 -6.1732 2.00000
63 -6.0653 2.00000
64 -5.9211 2.00000
65 -5.7997 2.00000
66 -5.7403 2.00000
67 -5.5950 2.00000
68 -5.4126 2.00000
69 -5.3504 2.00000
70 -5.2739 2.00000
71 -5.1815 2.00000
72 -5.0873 2.00000
73 -5.0267 2.00000
74 -4.9391 2.00000
75 -4.8165 2.00000
76 -4.7755 2.00000
77 -4.7133 2.00000
78 -4.7079 2.00000
79 -4.5928 2.00000
80 -4.5158 2.00000
81 -4.4622 2.00000
82 -4.4405 2.00000
83 -4.2862 2.00000
84 -4.1709 2.00000
85 -4.1578 2.00000
86 -4.0521 2.00000
87 -4.0186 2.00000
88 -3.9482 2.00000
89 -3.9122 2.00000
90 -3.7792 2.00000
91 -3.7305 2.00000
92 -3.7194 2.00000
93 -3.6040 2.00000
94 -3.5443 2.00000
95 -3.4809 2.00000
96 -3.4729 2.00000
97 -3.3819 2.00000
98 -3.3333 2.00000
99 -3.2450 2.00000
100 -3.1991 2.00000
101 -3.1612 2.00000
102 -3.0674 2.00000
103 -3.0307 2.00000
104 -2.9463 2.00000
105 -2.8745 2.00000
106 -2.8449 2.00000
107 -2.7719 2.00000
108 -2.7394 2.00000
109 -2.6436 2.00000
110 -2.6076 2.00000
111 -2.5684 2.00000
112 -2.5093 2.00000
113 -2.4831 2.00000
114 -2.3863 2.00000
115 -2.3437 2.00000
116 -2.2853 2.00000
117 -2.2331 2.00000
118 -2.1540 2.00000
119 -2.1153 2.00000
120 -2.0709 2.00000
121 -2.0244 2.00000
122 -1.9886 2.00000
123 -1.9117 2.00000
124 -1.8776 2.00000
125 -1.8140 2.00000
126 -1.7958 2.00000
127 -1.7540 2.00000
128 -1.7215 2.00000
129 -1.6802 2.00000
130 -1.6168 2.00000
131 -1.5787 2.00000
132 -1.5182 2.00000
133 -1.5053 2.00000
134 -1.4310 2.00000
135 -1.4173 2.00000
136 -1.3768 2.00000
137 -1.3080 2.00000
138 -1.2905 2.00000
139 -1.2714 2.00000
140 -1.2275 2.00000
141 -1.1073 2.00000
142 -1.0518 2.00000
143 -1.0431 2.00000
144 -1.0202 2.00000
145 -0.9834 2.00000
146 -0.9580 2.00000
147 -0.9256 2.00000
148 -0.9115 2.00000
149 -0.8404 2.00000
150 -0.8199 2.00000
151 -0.7623 2.00000
152 -0.7333 2.00000
153 -0.7245 2.00000
154 -0.6695 2.00000
155 -0.6576 2.00000
156 -0.6362 2.00000
157 -0.6107 2.00000
158 -0.5525 2.00000
159 -0.5066 2.00000
160 -0.4829 2.00000
161 -0.4401 2.00000
162 -0.3917 2.00000
163 -0.3742 2.00000
164 -0.3219 2.00000
165 -0.3090 2.00000
166 -0.2651 2.00000
167 -0.2411 2.00000
168 -0.2277 2.00000
169 -0.1418 2.00000
170 -0.1198 2.00000
171 -0.0926 2.00000
172 -0.0750 2.00000
173 0.0013 2.00000
174 0.0794 2.00000
175 0.1189 2.00000
176 0.1656 2.00000
177 0.2160 2.00000
178 0.2272 2.00000
179 0.3234 2.00000
180 0.3576 2.00000
181 0.4558 2.00000
182 0.4789 2.00000
183 0.5278 2.00000
184 0.6485 2.00000
185 0.6915 2.00000
186 0.7970 2.00000
187 0.8432 2.00000
188 0.9893 2.00000
189 1.0244 2.00000
190 1.1094 2.00000
191 1.1825 2.00000
192 1.5335 2.00000
193 1.6158 2.00001
194 1.7187 2.00026
195 2.1462 1.98030
196 5.8250 -0.00000
197 6.3506 -0.00000
198 6.6070 -0.00000
199 6.6802 -0.00000
200 6.7702 -0.00000
201 6.8641 -0.00000
202 6.9129 -0.00000
203 7.0561 -0.00000
204 7.1227 -0.00000
205 7.2684 -0.00000
206 7.4067 -0.00000
207 7.5026 -0.00000
208 7.5448 -0.00000
209 7.5974 -0.00000
210 7.6293 -0.00000
211 7.6490 0.00000
212 7.7347 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4469.78288 -3919.81695 -3395.11308 547.73880 -63.67316 139.16852
Hartree 2591.43913 2810.37289 3131.83744 56.28882 -48.27134 129.06314
E(xc) -1683.24275 -1681.96032 -1682.00907 0.81029 -0.28602 0.19189
Local -3451.31083 -4186.36622 -5015.07993 -550.24449 120.28704 -252.35841
n-local -250.86882 -236.25981 -238.87619 22.42983 -2.33937 -2.29395
augment 114.39612 111.68694 110.63152 -4.28946 -0.40215 0.31253
Kinetic 6640.65607 6574.08679 6569.94180 -91.32056 -3.16788 -4.28940
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -19.5419089 -39.0846333 -29.4954547 -18.5867770 2.1471170 9.7943211
in kB -28.2476554 -56.4964896 -42.6354172 -26.8670206 3.1036386 14.1576039
external PRESSURE = -42.4598540 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
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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0.576E+02 0.800E+02 -.746E+01 -.489E+02 -.752E+02 0.185E+01 -.853E+01 -.477E+01 0.565E+01 0.582E-03 -.387E-03 -.107E-03
-.844E+02 -.147E+02 -.204E+01 0.854E+02 0.123E+02 -.103E+02 -.960E+00 0.248E+01 0.125E+02 0.873E-03 0.565E-05 -.170E-03
-.428E+02 -.547E+00 -.352E+01 0.511E+02 0.177E+01 -.564E+00 -.839E+01 -.126E+01 0.414E+01 0.620E-04 -.147E-04 0.371E-04
-.558E+02 -.314E+01 -.851E+01 0.577E+02 -.301E+01 0.145E+02 -.193E+01 0.600E+01 -.588E+01 -.488E-03 0.366E-03 0.235E-03
0.140E+02 0.167E+02 -.788E+01 -.216E+02 -.209E+02 -.180E+01 0.757E+01 0.442E+01 0.989E+01 0.357E-03 0.130E-03 0.417E-03
-.122E+02 -.371E+02 -.611E+02 0.222E+02 0.246E+02 0.675E+02 -.997E+01 0.124E+02 -.668E+01 -.437E-03 -.400E-03 -.192E-02
-.195E+02 -.211E+02 0.302E+02 0.166E+02 0.204E+02 -.287E+02 0.289E+01 0.669E+00 -.148E+01 -.223E-03 -.193E-03 -.134E-03
-.714E+01 0.625E+02 0.633E+01 0.400E+01 -.637E+02 -.260E+01 0.313E+01 0.124E+01 -.369E+01 -.344E-03 0.409E-03 -.675E-04
-.310E+02 0.156E+02 0.300E+02 0.322E+02 -.193E+02 -.341E+02 -.115E+01 0.358E+01 0.397E+01 -.291E-03 0.346E-03 0.104E-03
0.861E+02 -.228E+02 0.169E+01 -.896E+02 0.203E+02 -.467E+01 0.353E+01 0.247E+01 0.300E+01 0.488E-03 0.989E-04 -.556E-03
-.259E+02 0.515E+02 -.657E+01 0.297E+02 -.502E+02 0.553E+01 -.362E+01 -.126E+01 0.101E+01 0.337E-03 0.537E-03 -.141E-03
-.377E+02 0.586E+01 -.270E+02 0.390E+02 -.876E+01 0.234E+02 -.123E+01 0.286E+01 0.357E+01 -.237E-03 0.337E-04 -.353E-04
-.162E+01 0.299E+02 0.121E+02 0.381E+01 -.282E+02 -.108E+02 -.210E+01 -.170E+01 -.121E+01 0.189E-03 -.773E-03 0.179E-03
0.513E+02 -.381E+02 0.280E+02 -.574E+02 0.411E+02 -.299E+02 0.614E+01 -.300E+01 0.180E+01 0.796E-04 -.151E-03 0.128E-04
-.278E+02 -.563E+02 -.316E+00 0.298E+02 0.627E+02 0.409E+00 -.217E+01 -.650E+01 -.149E+00 0.158E-03 0.424E-03 0.737E-04
0.388E+02 0.721E+02 0.298E+01 -.419E+02 -.783E+02 -.401E+01 0.314E+01 0.621E+01 0.106E+01 0.254E-03 0.109E-03 0.108E-03
-.427E+02 -.256E+02 -.525E+02 0.456E+02 0.276E+02 0.581E+02 -.298E+01 -.210E+01 -.578E+01 0.195E-03 -.602E-04 0.137E-03
0.195E+02 0.226E+02 -.412E+02 -.227E+02 -.251E+02 0.468E+02 0.316E+01 0.247E+01 -.580E+01 -.112E-04 -.438E-04 -.706E-05
-.471E+01 -.300E+02 0.490E+02 0.430E+01 0.327E+02 -.557E+02 0.459E+00 -.273E+01 0.663E+01 -.674E-04 0.866E-04 0.171E-03
-.128E+02 -.373E+02 -.403E+02 0.130E+02 0.422E+02 0.448E+02 -.256E+00 -.502E+01 -.464E+01 0.813E-05 0.282E-03 0.250E-03
0.111E+02 -.503E+02 -.374E+02 -.119E+02 0.555E+02 0.428E+02 0.872E+00 -.501E+01 -.521E+01 -.184E-04 0.527E-04 -.182E-03
-.120E+02 0.265E+02 0.359E+02 0.124E+02 -.283E+02 -.409E+02 -.372E+00 0.174E+01 0.495E+01 -.552E-04 -.812E-05 -.165E-03
0.213E+02 -.178E+02 -.150E+02 -.255E+02 0.201E+02 0.169E+02 0.418E+01 -.237E+01 -.198E+01 -.347E-03 0.248E-03 0.574E-04
0.170E+02 -.324E+02 0.221E+02 -.192E+02 0.365E+02 -.250E+02 0.221E+01 -.405E+01 0.295E+01 0.120E-03 -.185E-03 0.826E-04
0.286E+02 0.136E+02 0.117E+02 -.336E+02 -.129E+02 -.138E+02 0.497E+01 -.641E+00 0.208E+01 -.159E-03 0.240E-03 -.194E-03
-.218E+02 0.528E+01 -.488E+02 0.241E+02 -.525E+01 0.537E+02 -.213E+01 -.503E-01 -.485E+01 0.106E-04 -.270E-04 0.116E-04
-.995E+01 0.406E+02 0.404E+00 0.119E+02 -.458E+02 -.783E+00 -.185E+01 0.523E+01 0.445E+00 0.144E-03 -.137E-03 -.848E-05
-.395E+02 -.830E+01 -.309E+01 0.441E+02 0.113E+02 0.396E+01 -.451E+01 -.303E+01 -.814E+00 0.267E-04 0.179E-03 0.816E-04
-.290E+02 -.176E+02 -.151E+02 0.330E+02 0.197E+02 0.182E+02 -.385E+01 -.210E+01 -.309E+01 0.169E-03 0.115E-03 0.179E-03
0.367E+02 0.876E+01 -.346E+02 -.405E+02 -.105E+02 0.382E+02 0.379E+01 0.185E+01 -.361E+01 0.152E-03 0.164E-03 -.226E-03
-.232E+01 0.387E+02 -.272E+02 0.171E+01 -.428E+02 0.311E+02 0.653E+00 0.403E+01 -.368E+01 0.124E-03 0.106E-04 0.480E-04
0.434E+01 -.319E+02 0.474E+01 -.693E+01 0.367E+02 -.516E+01 0.252E+01 -.479E+01 0.386E+00 -.929E-04 0.806E-04 -.537E-04
0.368E+02 0.747E+01 0.239E+02 -.414E+02 -.768E+01 -.268E+02 0.448E+01 0.259E+00 0.288E+01 -.348E-04 -.248E-03 0.638E-04
0.264E+02 -.883E+01 -.161E+01 -.278E+02 0.112E+02 -.156E+00 0.143E+01 -.238E+01 0.179E+01 -.192E-03 0.804E-04 -.123E-03
-.343E+01 0.319E+01 -.127E+02 0.449E+01 -.595E+01 0.141E+02 -.112E+01 0.270E+01 -.143E+01 -.103E-03 0.687E-04 -.111E-04
0.117E+02 0.197E+02 0.904E+01 -.132E+02 -.226E+02 -.961E+01 0.149E+01 0.292E+01 0.571E+00 0.232E-03 0.449E-05 0.172E-04
-.439E+01 -.189E+02 -.116E+02 0.477E+01 0.216E+02 0.129E+02 -.367E+00 -.274E+01 -.127E+01 -.946E-04 0.189E-04 -.208E-04
0.811E+01 -.493E+00 -.200E+02 -.937E+01 0.224E+01 0.224E+02 0.122E+01 -.172E+01 -.238E+01 0.729E-05 -.235E-04 0.409E-04
0.105E+02 -.132E+02 -.162E+02 -.119E+02 0.155E+02 0.172E+02 0.140E+01 -.234E+01 -.101E+01 0.147E-04 0.114E-03 -.389E-04
-.338E+02 0.151E+02 0.250E+02 0.374E+02 -.186E+02 -.274E+02 -.353E+01 0.333E+01 0.237E+01 0.258E-04 -.108E-03 0.316E-06
-.177E+02 -.360E+02 0.115E+02 0.197E+02 0.411E+02 -.122E+02 -.199E+01 -.495E+01 0.779E+00 -.732E-04 -.732E-04 0.186E-04
-.242E+02 0.139E+02 -.124E+01 0.263E+02 -.152E+02 0.267E+01 -.219E+01 0.127E+01 -.151E+01 0.155E-03 -.791E-04 0.315E-04
-----------------------------------------------------------------------------------------------
0.362E+02 -.384E+02 -.519E+02 -.409E-12 -.391E-13 0.314E-12 -.363E+02 0.384E+02 0.519E+02 0.809E-03 0.237E-02 -.384E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.12894 5.69728 8.33948 0.089482 0.075063 -0.046866
2.35425 0.98373 3.35867 -0.035532 -0.045774 0.005238
2.32978 1.42602 0.63344 0.086261 0.091113 0.084662
3.66448 3.55925 9.82424 -0.018394 -0.057471 -0.008943
5.83556 4.08674 6.63184 -0.064063 0.076496 -0.036402
6.28733 8.26488 1.59673 0.009401 -0.048233 0.020236
6.02500 6.46300 6.06179 -0.038926 -0.069766 -0.021240
4.27414 0.41132 8.39145 0.064565 -0.007465 -0.090851
5.02689 1.36888 0.55284 -0.071975 0.043798 -0.017070
8.57879 7.86806 3.41018 -0.022404 0.021387 -0.007599
6.29543 2.16338 8.58060 0.070119 0.029266 -0.024545
5.47704 1.34667 6.26589 0.040327 0.107715 0.064516
0.88194 6.93688 9.59468 0.020492 0.111206 -0.016797
1.22571 2.63994 8.90530 0.082517 -0.066023 0.004941
2.24017 4.99035 4.80579 0.006208 0.010550 -0.040249
4.54186 4.71619 4.13228 -0.033380 0.027711 0.005532
9.20472 6.27755 8.47231 0.020855 -0.046873 0.073268
1.04116 7.73839 1.62329 -0.031769 0.069643 -0.089419
7.77690 2.39614 6.14043 0.045393 -0.011170 0.015264
9.20609 3.83854 9.09126 0.014064 0.061734 -0.088176
7.37540 5.26529 3.64709 -0.017626 0.023385 0.019403
5.22148 8.04979 4.05787 0.014979 -0.027651 -0.049757
5.05036 8.85734 6.68223 0.037234 0.053395 0.040932
10.03295 9.29416 5.36586 -0.049385 0.016757 -0.052583
3.62497 8.72915 2.07448 -0.013714 -0.009980 -0.061106
5.58962 0.08628 2.82127 -0.059757 0.003776 0.006237
0.75815 6.02631 6.72333 0.024694 0.018728 -0.021142
10.20312 3.80250 5.16986 0.010506 -0.057829 0.045910
10.12577 6.06165 4.15007 0.025175 -0.063175 0.024314
3.20940 2.81753 4.99571 -0.041636 0.039055 0.064125
9.77784 1.77100 0.32738 0.063360 -0.131146 0.018474
8.51547 4.72049 6.94874 0.069013 -0.116447 0.080513
8.97979 4.92977 8.23486 -0.108465 0.095195 0.062923
6.01675 5.43371 6.99538 0.006972 0.032080 0.075056
3.35547 4.15602 4.60949 -0.053466 -0.010710 0.009359
5.55009 6.91948 9.32576 -0.158609 -0.047125 -0.142999
4.13393 4.75794 0.57961 -0.190391 0.041173 0.067101
2.26695 7.98036 2.68661 0.019855 -0.012072 0.036685
7.10526 8.31640 0.13603 0.015899 0.072634 0.083181
2.47096 1.33934 4.94330 0.045155 -0.024981 -0.011712
5.93369 4.38820 3.20538 -0.064669 -0.014389 0.000750
5.51139 0.88464 9.40441 0.019387 0.005766 0.041306
0.68138 5.25897 5.24238 -0.038975 -0.082250 0.008885
4.54504 0.06672 6.78279 0.032406 0.041439 -0.092332
2.20775 2.88146 10.20904 0.085703 0.041157 0.093770
9.95948 2.27628 9.10371 0.068399 0.057450 0.064963
8.75803 9.26546 4.28128 0.049353 -0.095018 0.104632
5.92381 1.45806 1.97518 0.007429 -0.019122 -0.007443
10.19660 7.20680 0.60049 0.054257 -0.021336 0.012391
9.09729 3.34711 6.27567 0.089057 -0.084623 0.056618
6.31835 2.55809 6.97236 0.072713 -0.009069 -0.086401
1.50980 0.99479 1.97243 -0.013414 0.024295 0.022409
5.92858 8.02887 5.54871 -0.021663 0.062168 -0.033852
0.22289 10.11964 6.70184 -0.147103 -0.007620 -0.074801
5.17367 8.86162 2.62941 -0.051009 0.106447 -0.063044
0.31543 7.01298 8.01398 -0.126593 -0.079204 -0.019333
8.73667 6.23040 3.22499 -0.061312 -0.041996 -0.010118
9.01283 1.77519 1.85341 -0.149153 0.110721 -0.077942
4.17196 6.29947 10.17466 0.052912 -0.017501 0.010492
8.89248 8.34913 0.28603 0.127690 0.107814 0.032831
3.40329 0.05592 5.56082 0.151701 0.027359 0.039851
0.74626 8.67582 7.63501 0.073038 0.070497 0.222421
5.87749 2.64194 3.24385 -0.073464 -0.037598 0.058879
7.42872 1.68780 1.22506 0.000816 -0.150578 0.116711
1.06513 1.14112 5.97165 -0.040816 0.270333 0.216940
2.84420 4.54144 1.72172 0.020504 -0.093758 -0.257905
5.80535 4.75497 1.38915 -0.100620 -0.032624 0.005441
6.80015 9.89619 9.48976 -0.016355 0.026789 0.033465
8.94182 0.62000 3.39705 0.000789 -0.095299 -0.091302
1.59242 4.17375 1.04649 0.017514 -0.047101 0.012440
9.52918 0.68266 8.08185 0.143048 -0.008061 -0.035156
7.35957 9.19520 5.49084 0.029989 -0.030092 -0.042604
9.16975 5.86965 1.42953 0.085346 0.004369 0.059971
3.28432 6.73026 9.90178 0.023702 0.002001 -0.044198
9.21423 9.32612 0.30009 -0.145592 -0.111094 -0.056342
2.92853 9.51033 5.41458 0.062673 0.016017 0.030119
1.17942 8.99905 8.51714 -0.150851 -0.088231 -0.174411
5.40999 2.29018 4.08800 -0.000394 -0.023870 -0.112766
7.35437 2.06388 0.28409 0.054048 0.032520 -0.127500
1.10683 1.89838 6.67230 -0.063807 -0.174442 -0.133262
2.71725 5.25109 2.43549 0.005668 0.196986 0.154943
6.87933 9.53915 8.45026 0.043324 -0.083661 -0.128489
8.03652 1.12784 3.79790 -0.082546 -0.011657 -0.020883
1.14589 4.99452 0.46620 -0.037615 0.027230 0.025545
8.52446 0.81924 7.66311 -0.035699 0.088178 -0.053385
7.79754 9.20728 6.49779 0.088618 -0.023543 0.076160
9.54066 4.84511 1.35879 0.091581 -0.023173 0.065314
7.69852 0.14797 9.64841 0.106604 -0.004490 0.056156
9.73662 1.05077 4.03099 0.084291 -0.038064 0.025479
0.84611 3.80813 1.76130 0.006001 0.069016 0.014151
9.39979 10.24089 8.82611 0.036360 -0.081560 0.139149
6.82355 10.15194 5.41745 -0.070331 0.064262 -0.032750
8.23806 5.84818 0.84570 -0.107170 0.048372 -0.003637
4.90924 7.98837 8.54412 0.031852 0.025825 0.018388
2.74277 6.70610 3.24316 -0.062910 -0.047741 -0.035645
0.86900 10.04548 1.72879 0.040836 -0.058943 -0.000808
9.22393 3.12328 2.45496 0.016743 -0.060760 0.037264
1.73159 8.79986 3.79725 -0.041199 0.030770 -0.038347
0.52049 2.03810 2.33920 -0.022458 0.005944 -0.004491
6.52051 4.06493 0.92379 0.061798 -0.141512 -0.014072
6.20879 5.75888 1.21013 -0.012224 0.132620 0.008310
10.01668 2.73442 7.22172 -0.071241 -0.024334 -0.073339
-----------------------------------------------------------------------------------
total drift: -0.063736 -0.011333 -0.005643
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.1255968979 eV
energy without entropy= -668.1374058175 energy(sigma->0) = -668.12953320
d Force = 0.2095566E-03[-0.390E-04, 0.458E-03] d Energy = 0.2087842E-03 0.772E-06
d Force = 0.8318091E+00[ 0.831E+00, 0.832E+00] d Ewald = 0.8318087E+00 0.414E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 1) ---------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.1480994E-01 (-0.7880420E+00)
number of electron 389.9999967 magnetization
augmentation part 20.0554759 magnetization
free energy = -0.668140413663E+03 energy without entropy= -0.668152170880E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.1413329E-01 (-0.1734911E-01)
number of electron 389.9999968 magnetization
augmentation part 20.0576431 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8630
0.8630
free energy = -0.668154546957E+03 energy without entropy= -0.668166344775E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 3) ---------------------------------------
eigenvalue-minimisations : 4768
total energy-change (2. order) : 0.1471938E-02 (-0.4098103E-03)
number of electron 389.9999968 magnetization
augmentation part 20.0560428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3904
1.0495 1.7312
free energy = -0.668153075019E+03 energy without entropy= -0.668164905724E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 4) ---------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.5153966E-03 (-0.2901964E-03)
number of electron 389.9999968 magnetization
augmentation part 20.0561285 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2988
1.9990 0.9487 0.9487
free energy = -0.668152559623E+03 energy without entropy= -0.668164409487E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 5) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.2931718E-04 (-0.6020853E-04)
number of electron 389.9999968 magnetization
augmentation part 20.0558217 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
2.3401 0.8133 1.1146 1.1146
free energy = -0.668152588940E+03 energy without entropy= -0.668164442777E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 6) ---------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.1095240E-04 (-0.2396585E-04)
number of electron 389.9999968 magnetization
augmentation part 20.0558172 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2693
2.3377 1.0687 1.0687 0.9358 0.9358
free energy = -0.668152599892E+03 energy without entropy= -0.668164456547E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 12( 7) ---------------------------------------
eigenvalue-minimisations : 2936
total energy-change (2. order) : 0.6307760E-05 (-0.2518070E-05)
number of electron 389.9999968 magnetization
augmentation part 20.0558172 magnetization
free energy = -0.668152593585E+03 energy without entropy= -0.668164450167E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1329 2 -73.2938 3 -73.0971 4 -72.7284 5 -73.4464
6 -73.0258 7 -73.3417 8 -73.2619 9 -72.9272 10 -72.9562
11 -73.3050 12 -73.3862 13 -72.9596 14 -73.2236 15 -73.5507
16 -73.1008 17 -73.2563 18 -73.1008 19 -73.6993 20 -73.4761
21 -73.0297 22 -73.1809 23 -73.0264 24 -72.8729 25 -73.0937
26 -73.1086 27 -73.5882 28 -73.5537 29 -73.2257 30 -73.4986
31 -73.1288 32 -73.5675 33 -31.4703 34 -31.3939 35 -31.6177
36 -86.0075 37 -86.1476 38 -86.5728 39 -86.5801 40 -87.1647
41 -87.2143 42 -87.2227 43 -87.9770 44 -87.1610 45 -86.7200
46 -87.5834 47 -86.6770 48 -86.8779 49 -87.0435 50 -87.4064
51 -87.8448 52 -86.6936 53 -87.1085 54 -87.0227 55 -87.3760
56 -87.8595 57 -87.3935 58 -86.4889 59 -64.9777 60 -65.4454
61 -65.2484 62 -65.6704 63 -65.2585 64 -65.0391 65 -65.4556
66 -65.2366 67 -50.5665 68 -50.6111 69 -50.7841 70 -51.1534
71 -50.8924 72 -50.4334 73 -50.6612 74 -35.8059 75 -36.3407
76 -36.3638 77 -36.3417 78 -35.9369 79 -36.3146 80 -36.3323
81 -35.7012 82 -34.8363 83 -34.7639 84 -34.2357 85 -34.8934
86 -34.7657 87 -34.5814 88 -34.8069 89 -34.5916 90 -34.4204
91 -34.7214 92 -34.7055 93 -34.7327 94 -32.7458 95 -33.1851
96 -33.5407 97 -32.9239 98 -33.0929 99 -33.9542 100 -34.7550
101 -34.7039 102 -34.3616
E-fermi : 2.2924 XC(G=0): -8.8623 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -19.0805 2.00000
2 -18.5831 2.00000
3 -18.4816 2.00000
4 -18.1956 2.00000
5 -18.1592 2.00000
6 -18.0915 2.00000
7 -18.0250 2.00000
8 -17.9420 2.00000
9 -17.7703 2.00000
10 -17.6865 2.00000
11 -17.5775 2.00000
12 -17.4962 2.00000
13 -17.3843 2.00000
14 -17.3527 2.00000
15 -17.2647 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 489.17205 489.17205 489.17205
Ewald -4469.08216 -3914.19217 -3391.81446 544.26272 -61.88764 137.83350
Hartree 2591.11787 2815.70123 3135.32593 53.89684 -46.97829 129.47527
E(xc) -1683.41646 -1682.09983 -1682.17443 0.80731 -0.28927 0.19627
Local -3451.59274 -4197.57161 -5022.07264 -544.27715 117.16568 -251.70147
n-local -250.21601 -236.12375 -238.51404 22.24518 -2.37811 -2.48666
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Kinetic 6641.05636 6575.08549 6570.84525 -90.71440 -2.99035 -3.85357
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.6160530 -38.3565142 -28.6344306 -18.0532016 2.2371583 9.7995878
in kB -26.9093389 -55.4439999 -41.3908146 -26.0957422 3.2337924 14.1652169
external PRESSURE = -41.2480511 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-----------------------------------------------------------------------------------------------
0.382E+02 -.398E+02 -.515E+02 -.711E-14 0.107E-13 -.173E-12 -.383E+02 0.398E+02 0.515E+02 -.602E-02 0.227E-01 -.256E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13193 5.70202 8.33985 0.112145 0.023409 -0.093565
2.35291 0.98082 3.36274 -0.036284 -0.041205 0.001720
2.33772 1.43094 0.64087 0.009618 0.035205 0.154213
3.66522 3.55381 9.82233 0.027543 0.076876 0.047799
5.83448 4.09287 6.63025 -0.026853 -0.060274 0.009605
6.28694 8.26399 1.59679 -0.008043 -0.012073 0.051419
6.02019 6.46100 6.05778 -0.031181 0.052109 -0.015012
4.27796 0.40807 8.38870 0.103559 0.039235 -0.063479
5.02388 1.37196 0.54915 0.006566 0.004398 -0.007636
8.58085 7.86689 3.41426 -0.033590 -0.055810 -0.039138
6.30060 2.16537 8.58255 0.035566 -0.000669 -0.089870
5.48011 1.35291 6.26183 0.047338 0.110022 0.096114
0.88112 6.94478 9.59248 -0.005562 0.068185 0.017689
1.22925 2.63763 8.90848 0.037119 -0.069640 0.025759
2.23894 4.98874 4.80440 -0.062845 0.052390 -0.033555
4.53916 4.71284 4.13244 -0.056571 0.042160 0.003682
9.20554 6.27274 8.47615 -0.006191 0.077299 0.081504
1.04171 7.74223 1.61732 0.035412 0.072087 -0.006804
7.77892 2.39447 6.14047 0.031412 0.026645 0.028725
9.20919 3.84142 9.08824 0.068603 -0.121195 0.044067
7.37187 5.26606 3.64306 -0.031389 -0.000606 0.042119
5.22553 8.05136 4.05502 -0.006792 -0.009230 -0.035830
5.05210 8.86109 6.68265 0.090408 0.002598 -0.004399
10.02745 9.29807 5.36499 0.081683 -0.008919 0.022467
3.62469 8.72803 2.07265 -0.004963 -0.012538 -0.049565
5.58583 0.09013 2.82010 -0.067209 -0.063698 0.007083
0.75974 6.03125 6.72216 -0.005185 -0.050045 -0.062490
10.20308 3.79862 5.17363 0.044518 -0.021025 0.015892
10.12435 6.05756 4.14929 0.039085 -0.090426 0.060261
3.20559 2.81736 4.99733 -0.035952 0.043913 0.050485
9.77473 1.76730 0.32890 0.088057 -0.107959 -0.008785
8.51589 4.71715 6.95113 0.039296 -0.023078 0.091508
8.98000 4.93000 8.23749 -0.131834 0.001675 -0.017448
6.01601 5.43801 6.99735 0.005844 0.001379 -0.015062
3.35068 4.15431 4.60757 0.018028 -0.035643 0.041645
5.54742 6.91982 9.32081 -0.039004 0.025371 -0.002341
4.12927 4.75848 0.57905 -0.037810 -0.021900 0.002639
2.26720 7.97911 2.68529 -0.056578 0.011288 -0.001987
7.10536 8.31782 0.13830 -0.017944 -0.018818 0.020319
2.47056 1.33817 4.94555 0.013882 0.025400 0.049300
5.92837 4.38662 3.20487 -0.032954 -0.001868 -0.001156
5.51454 0.88176 9.40299 -0.008824 0.095156 0.053346
0.67970 5.25503 5.24321 -0.039839 -0.013610 0.015101
4.55310 0.07204 6.77977 -0.000352 0.019524 -0.035195
2.21049 2.88172 10.21278 0.021186 0.035153 0.069069
9.96316 2.27375 9.10868 0.069533 0.137631 -0.022808
8.75945 9.26234 4.28419 -0.021930 -0.034261 -0.069363
5.92291 1.45812 1.97209 -0.074771 0.014767 -0.010581
10.19460 7.20769 0.60046 0.120170 0.000299 0.018944
9.09896 3.34633 6.28098 0.042977 -0.152466 -0.007530
6.32063 2.56223 6.97215 0.076163 0.043968 -0.053159
1.51033 0.99683 1.97728 -0.036124 0.009267 -0.073688
5.92928 8.03179 5.54769 -0.026785 -0.013444 -0.027390
0.21683 10.11964 6.70065 -0.021147 0.017902 -0.022611
5.17309 8.86508 2.62698 -0.040112 0.058845 -0.029893
0.30987 7.01151 8.01445 -0.020354 0.020513 -0.068633
8.73354 6.22721 3.22620 -0.024528 0.042028 0.029847
9.00967 1.77502 1.85266 -0.092699 0.004924 0.008149
4.17596 6.29803 10.17286 -0.009863 -0.038632 0.021081
8.89173 8.34866 0.28986 0.005034 -0.085449 0.005091
3.41157 0.06177 5.56104 0.035715 -0.024605 -0.024372
0.74105 8.67668 7.63435 -0.054776 -0.048535 0.006054
5.87457 2.64115 3.24098 0.003049 0.021405 -0.065945
7.42810 1.68166 1.22638 -0.014155 -0.074732 -0.064148
1.06325 1.14287 5.97534 -0.000938 -0.017040 -0.037697
2.84281 4.54287 1.71925 -0.016910 0.139329 0.016190
5.80065 4.75438 1.39076 0.032147 -0.008103 -0.099950
6.80241 9.89518 9.49074 0.053349 0.049472 -0.034580
8.94046 0.61571 3.39535 0.057732 -0.066836 -0.096597
1.59214 4.17690 1.04844 -0.108011 -0.038645 -0.080810
9.53580 0.68381 8.08219 -0.039153 -0.057073 0.031148
7.36343 9.19466 5.48860 -0.091795 0.019889 0.119058
9.17310 5.87259 1.43492 -0.040884 -0.123537 -0.086332
3.28938 6.72772 9.90047 -0.040191 0.039353 -0.061212
9.20704 9.32119 0.29666 -0.039232 0.119874 -0.048635
2.93456 9.51623 5.41693 0.081927 0.026568 0.041038
1.17206 8.99422 8.51218 -0.051837 0.007640 0.025826
5.40951 2.28887 4.08116 -0.074429 -0.081427 0.028203
7.35615 2.06234 0.28407 0.047537 -0.008699 -0.029862
1.10299 1.89448 6.67047 -0.045919 0.042989 0.071330
2.71732 5.25665 2.43938 0.049450 -0.005418 -0.054099
6.88003 9.53594 8.44856 0.050767 -0.049223 -0.035785
8.03590 1.12464 3.79438 -0.093827 -0.003629 0.002314
1.14234 4.99811 0.46347 0.008894 -0.060530 0.099916
8.52843 0.82454 7.66136 0.052200 0.064954 0.012146
7.80131 9.20423 6.49931 0.033624 -0.003849 -0.015647
9.54766 4.84592 1.36384 0.028420 0.074077 0.058848
7.70294 0.14736 9.65205 0.040263 -0.042411 0.023207
9.73782 1.04656 4.02812 0.046324 -0.041680 0.011330
0.84677 3.80897 1.76594 0.035541 0.095977 -0.032662
9.40419 10.24113 8.83010 0.035699 -0.011892 0.051939
6.82060 10.15108 5.41455 0.005558 -0.002476 -0.017828
8.23645 5.85406 0.84876 0.030464 0.016564 0.073050
4.91030 7.98991 8.54401 -0.007224 0.057857 -0.018971
2.73877 6.70145 3.24038 -0.063462 -0.019710 -0.034451
0.87422 10.04361 1.72902 0.048546 -0.011618 0.002298
9.22549 3.11886 2.45554 0.004140 -0.015412 0.044416
1.72887 8.80248 3.79380 -0.021095 0.002068 -0.046966
0.51586 2.04038 2.33820 0.029932 -0.022439 -0.000452
6.51850 4.05834 0.92546 -0.042267 -0.012439 0.046382
6.20481 5.76321 1.21213 -0.051282 -0.016226 0.020521
10.01556 2.72853 7.22015 -0.032574 -0.036972 -0.015883
-----------------------------------------------------------------------------------
total drift: -0.046808 -0.006502 0.007864
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.1525935846 eV
energy without entropy= -668.1644501667 energy(sigma->0) = -668.15654578
d Force = 0.2698004E-01[ 0.760E-02, 0.464E-01] d Energy = 0.2699669E-01-0.166E-04
d Force =-0.9623990E+01[-0.966E+01,-0.959E+01] d Ewald =-0.9624053E+01 0.621E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.026997 1 .order -0.026980 -0.046365 -0.007595
(g-gl).g = 0.738E-01 g.g = 0.752E-01 gl.gl = 0.128E+00
g(Force) = 0.752E-01 g(Stress)= 0.000E+00 ortho = 0.862E-03
gamma = 0.57757
trial = 0.61231
opt step = 0.73226 (harmonic = 0.73226) maximal distance =0.00989818
next E = -668.153321 (d E = -0.02772)
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 1) ---------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) :-0.2965473E-03 (-0.3032817E-01)
number of electron 389.9999968 magnetization
augmentation part 20.0558325 magnetization
free energy = -0.668152896440E+03 energy without entropy= -0.668164741083E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 2) ---------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) :-0.5479520E-03 (-0.6719274E-03)
number of electron 389.9999968 magnetization
augmentation part 20.0560720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8803
0.8803
free energy = -0.668153444392E+03 energy without entropy= -0.668165300467E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 3) ---------------------------------------
eigenvalue-minimisations : 4776
total energy-change (2. order) : 0.5239823E-04 (-0.1675126E-04)
number of electron 389.9999968 magnetization
augmentation part 20.0558901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
1.0555 1.6870
free energy = -0.668153391993E+03 energy without entropy= -0.668165256173E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 4) ---------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.1727910E-04 (-0.1023776E-04)
number of electron 389.9999968 magnetization
augmentation part 20.0559889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
2.0359 0.9393 0.9393
free energy = -0.668153374714E+03 energy without entropy= -0.668165243236E+03
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 13( 5) ---------------------------------------
eigenvalue-minimisations : 2776
total energy-change (2. order) :-0.1271015E-05 (-0.2018530E-05)
number of electron 389.9999968 magnetization
augmentation part 20.0559889 magnetization
free energy = -0.668153375985E+03 energy without entropy= -0.668165245631E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.7672 0.9892 0.7089 0.6991 0.5201
(the norm of the test charge is 1.0000)
1 -73.1375 2 -73.2954 3 -73.0960 4 -72.7274 5 -73.4446
6 -73.0269 7 -73.3398 8 -73.2629 9 -72.9251 10 -72.9534
11 -73.3031 12 -73.3875 13 -72.9581 14 -73.2240 15 -73.5525
16 -73.1008 17 -73.2620 18 -73.0974 19 -73.6969 20 -73.4759
21 -73.0298 22 -73.1819 23 -73.0282 24 -72.8783 25 -73.0955
26 -73.1110 27 -73.5873 28 -73.5542 29 -73.2246 30 -73.4967
31 -73.1341 32 -73.5680 33 -31.4678 34 -31.3920 35 -31.6161
36 -86.0062 37 -86.1488 38 -86.5751 39 -86.5783 40 -87.1624
41 -87.2126 42 -87.2233 43 -87.9781 44 -87.1590 45 -86.7172
46 -87.5862 47 -86.6723 48 -86.8776 49 -87.0415 50 -87.4019
51 -87.8456 52 -86.6934 53 -87.1102 54 -87.0214 55 -87.3774
56 -87.8576 57 -87.3915 58 -86.4888 59 -64.9802 60 -65.4449
61 -65.2482 62 -65.6660 63 -65.2576 64 -65.0422 65 -65.4529
66 -65.2416 67 -50.5669 68 -50.6143 69 -50.7807 70 -51.1568
71 -50.8932 72 -50.4355 73 -50.6622 74 -35.8111 75 -36.3535
76 -36.3624 77 -36.3491 78 -35.9447 79 -36.3127 80 -36.3454
81 -35.6914 82 -34.8348 83 -34.7624 84 -34.2309 85 -34.8889
86 -34.7636 87 -34.5777 88 -34.8063 89 -34.5868 90 -34.4201
91 -34.7172 92 -34.7045 93 -34.7250 94 -32.7509 95 -33.1899
96 -33.5360 97 -32.9294 98 -33.0928 99 -33.9538 100 -34.7469
101 -34.6946 102 -34.3621
E-fermi : 2.2896 XC(G=0): -8.8620 alpha+bet : -9.4218
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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195 2.1302 1.97851
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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
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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 489.17205 489.17205 489.17205
Ewald -4468.93574 -3913.08754 -3391.17138 543.57856 -61.53770 137.56941
Hartree 2591.04964 2816.75583 3136.02437 53.41465 -46.73163 129.56228
E(xc) -1683.45056 -1682.12735 -1682.20679 0.80660 -0.28986 0.19728
Local -3451.64526 -4199.77332 -5023.45510 -543.08555 116.56464 -251.58268
n-local -250.09004 -236.10088 -238.44196 22.21669 -2.38919 -2.52320
augment 114.33506 111.66934 110.59124 -4.27065 -0.40545 0.34076
Kinetic 6641.14175 6575.28769 6571.02719 -90.59446 -2.95349 -3.76962
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -18.4231086 -38.2041863 -28.4603742 -17.9341632 2.2573242 9.7942275
in kB -26.6304395 -55.2238112 -41.1392176 -25.9236733 3.2629420 14.1574687
external PRESSURE = -40.9978227 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1108.40
direct lattice vectors reciprocal lattice vectors
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length of vectors
10.349000000 10.349000000 10.349000000 0.096627693 0.096627693 0.096627693
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.320E+02 -.421E+02 -.136E+03 -.204E+02 0.267E+02 0.153E+03 -.115E+02 0.154E+02 -.172E+02 0.172E-03 0.176E-02 0.249E-03
0.281E+02 0.538E+02 0.425E+02 -.126E+02 -.615E+02 -.459E+02 -.155E+02 0.767E+01 0.334E+01 0.124E-02 0.220E-03 -.482E-03
-.135E+02 0.153E+03 0.435E+02 0.321E+02 -.172E+03 -.553E+02 -.186E+02 0.185E+02 0.120E+02 0.159E-02 0.241E-02 0.165E-02
-.420E+02 -.354E+02 0.155E+03 0.613E+02 0.296E+02 -.179E+03 -.193E+02 0.596E+01 0.248E+02 -.342E-03 0.260E-03 0.111E-02
0.141E+03 -.429E+01 0.129E+02 -.154E+03 0.291E+01 -.291E+02 0.134E+02 0.129E+01 0.163E+02 -.144E-03 0.300E-02 0.449E-03
-.193E+02 0.665E+02 0.580E+02 0.272E+02 -.793E+02 -.529E+02 -.788E+01 0.128E+02 -.500E+01 -.488E-03 0.189E-03 -.807E-03
0.416E+02 -.579E+02 0.219E+02 -.400E+02 0.527E+02 -.371E+02 -.163E+01 0.526E+01 0.152E+02 0.518E-03 -.737E-03 0.126E-02
0.194E+03 0.921E+02 -.740E+02 -.220E+03 -.952E+02 0.850E+02 0.266E+02 0.315E+01 -.110E+02 0.235E-02 -.894E-03 -.388E-03
0.954E+02 0.172E+02 0.256E+01 -.120E+03 -.105E+02 0.125E+01 0.248E+02 -.677E+01 -.382E+01 0.146E-03 0.195E-05 0.189E-02
-.160E+02 -.510E+02 0.398E+02 0.100E+02 0.557E+02 -.528E+02 0.596E+01 -.473E+01 0.129E+02 -.592E-03 0.464E-03 0.103E-02
-.322E+02 -.553E+02 -.853E+02 0.426E+02 0.683E+02 0.102E+03 -.104E+02 -.131E+02 -.169E+02 0.528E-03 0.734E-03 0.114E-02
0.165E+02 0.200E+02 0.695E+02 -.170E+02 -.209E+02 -.935E+02 0.549E+00 0.987E+00 0.241E+02 -.403E-03 -.646E-03 -.188E-02
-.175E+03 -.312E+02 0.310E+01 0.199E+03 0.275E+02 0.495E+01 -.248E+02 0.374E+01 -.803E+01 -.139E-02 -.159E-02 0.698E-03
-.948E+02 0.681E+01 0.124E+03 0.105E+03 -.467E+01 -.150E+03 -.101E+02 -.221E+01 0.263E+02 0.232E-03 0.907E-03 0.200E-02
-.886E+01 -.125E+03 -.370E+02 0.140E+02 0.140E+03 0.334E+02 -.519E+01 -.155E+02 0.354E+01 0.107E-02 -.472E-03 -.247E-02
-.314E+01 -.122E+03 0.252E+00 0.776E+01 0.142E+03 0.345E+01 -.469E+01 -.202E+02 -.369E+01 -.888E-03 -.675E-05 -.213E-02
0.680E+02 -.159E+03 -.550E+02 -.852E+02 0.179E+03 0.686E+02 0.171E+02 -.200E+02 -.135E+02 -.203E-02 -.960E-03 0.127E-03
-.412E+02 -.599E+02 -.932E+00 0.396E+02 0.645E+02 -.392E+00 0.163E+01 -.452E+01 0.133E+01 -.242E-03 -.133E-02 0.220E-03
-.548E+02 0.113E+03 0.105E+03 0.524E+02 -.135E+03 -.122E+03 0.242E+01 0.219E+02 0.167E+02 0.414E-03 0.178E-03 0.485E-04
0.174E+02 0.901E+01 -.143E+03 -.217E+02 -.104E+02 0.166E+03 0.431E+01 0.127E+01 -.222E+02 -.558E-03 0.350E-02 -.665E-03
-.186E+02 0.184E+02 0.576E+01 0.185E+02 -.206E+02 0.650E+01 0.801E-01 0.219E+01 -.122E+02 0.139E-03 0.822E-03 -.526E-03
0.907E+02 0.814E+02 -.143E+02 -.103E+03 -.969E+02 0.136E+02 0.121E+02 0.155E+02 0.624E+00 0.767E-03 0.772E-03 -.136E-02
0.912E+02 0.110E+03 -.110E+03 -.977E+02 -.125E+03 0.128E+03 0.667E+01 0.147E+02 -.185E+02 0.147E-02 0.387E-03 0.425E-03
-.759E+02 0.563E+02 0.968E+01 0.885E+02 -.709E+02 -.142E+02 -.125E+02 0.145E+02 0.455E+01 -.283E-02 -.968E-03 -.112E-02
0.924E+02 0.881E+01 0.114E+03 -.970E+02 0.178E+01 -.135E+03 0.458E+01 -.106E+02 0.211E+02 0.144E-02 -.376E-03 -.337E-03
-.321E+01 -.717E+01 -.538E+02 0.449E+01 0.121E+02 0.739E+02 -.135E+01 -.500E+01 -.201E+02 -.798E-05 0.653E-03 -.467E-03
-.165E+03 -.648E+02 -.300E+02 0.175E+03 0.629E+02 0.333E+02 -.102E+02 0.181E+01 -.335E+01 -.150E-02 -.529E-04 0.821E-03
-.412E+02 0.101E+03 0.114E+03 0.496E+02 -.117E+03 -.136E+03 -.837E+01 0.157E+02 0.229E+02 -.339E-03 -.248E-03 -.329E-03
-.648E+02 -.645E+02 0.371E+02 0.707E+02 0.788E+02 -.437E+02 -.580E+01 -.144E+02 0.670E+01 -.105E-02 -.250E-03 -.133E-02
0.223E+02 0.155E+02 -.816E+02 -.111E+02 -.199E+02 0.909E+02 -.113E+02 0.446E+01 -.924E+01 0.538E-05 -.152E-03 -.196E-02
-.202E+02 0.796E+02 -.445E+02 0.277E+02 -.883E+02 0.474E+02 -.740E+01 0.856E+01 -.292E+01 -.891E-03 -.277E-04 0.169E-02
0.465E+02 -.902E+02 0.810E+02 -.667E+02 0.112E+03 -.986E+02 0.202E+02 -.219E+02 0.177E+02 0.196E-03 0.109E-02 0.193E-02
0.142E+01 -.146E+02 -.564E+02 -.566E+00 0.149E+02 0.558E+02 -.995E+00 -.322E+00 0.599E+00 -.117E-03 0.199E-02 0.596E-03
0.477E+02 -.300E+02 -.702E+01 -.479E+02 0.304E+02 0.789E+01 0.206E+00 -.375E+00 -.901E+00 0.345E-03 0.120E-02 0.124E-02
0.144E+02 -.232E+02 -.170E+02 -.140E+02 0.230E+02 0.166E+02 -.321E+00 0.193E+00 0.497E+00 -.588E-03 0.132E-03 -.906E-03
0.123E+02 -.835E+02 -.172E+02 -.169E+02 0.892E+02 0.153E+02 0.458E+01 -.563E+01 0.194E+01 0.323E-03 -.397E-03 -.208E-03
-.386E+02 -.433E+02 0.790E+01 0.377E+02 0.470E+02 -.475E+01 0.879E+00 -.382E+01 -.316E+01 -.947E-03 0.123E-03 0.115E-03
0.160E+02 0.161E+02 -.669E+02 -.156E+02 -.186E+02 0.738E+02 -.436E+00 0.254E+01 -.697E+01 0.106E-02 -.461E-03 0.529E-04
-.345E+00 0.344E+02 0.730E+02 -.274E+01 -.331E+02 -.772E+02 0.307E+01 -.134E+01 0.421E+01 -.575E-03 -.106E-03 0.200E-03
0.503E+02 0.104E+02 -.303E+02 -.494E+02 -.159E+02 0.318E+02 -.846E+00 0.550E+01 -.147E+01 0.811E-03 0.357E-03 -.136E-02
-.295E+02 -.254E+02 0.319E+02 0.261E+02 0.202E+02 -.410E+02 0.330E+01 0.517E+01 0.908E+01 -.563E-03 -.231E-03 -.278E-03
0.986E+01 0.641E+02 -.133E+02 -.641E+01 -.690E+02 0.139E+02 -.346E+01 0.504E+01 -.574E+00 0.994E-03 -.248E-03 0.166E-02
-.535E+02 -.378E+02 -.114E+02 0.514E+02 0.365E+02 0.875E+01 0.207E+01 0.127E+01 0.263E+01 0.241E-03 -.759E-03 -.524E-03
0.626E+02 0.414E+02 -.359E+02 -.658E+02 -.423E+02 0.311E+02 0.319E+01 0.906E+00 0.473E+01 0.140E-02 0.487E-03 -.176E-02
0.135E+02 -.104E+02 0.287E+02 -.156E+02 0.156E+02 -.237E+02 0.218E+01 -.508E+01 -.497E+01 0.106E-02 0.147E-02 0.147E-02
0.165E+02 0.601E+02 0.347E+02 -.134E+02 -.647E+02 -.339E+02 -.305E+01 0.470E+01 -.865E+00 -.881E-03 -.724E-04 0.151E-02
-.936E+01 -.462E+02 0.322E+02 0.491E+01 0.477E+02 -.274E+02 0.441E+01 -.151E+01 -.488E+01 -.213E-03 -.366E-03 0.690E-03
-.669E+00 -.244E+02 -.126E+02 0.661E+01 0.253E+02 0.123E+02 -.604E+01 -.927E+00 0.285E+00 0.898E-04 -.746E-03 0.169E-03
0.748E+01 -.487E+01 -.192E-01 -.117E+02 0.339E+01 0.334E+01 0.440E+01 0.148E+01 -.330E+01 -.758E-03 -.420E-03 0.257E-03
-.517E+02 0.744E+02 0.371E+02 0.548E+02 -.728E+02 -.297E+02 -.304E+01 -.177E+01 -.743E+01 0.265E-03 0.600E-03 -.179E-03
0.155E+02 -.759E+01 -.185E+02 -.172E+02 0.542E+01 0.188E+02 0.170E+01 0.223E+01 -.321E+00 -.557E-03 -.546E-03 -.318E-03
0.797E+02 0.652E+02 0.649E+01 -.839E+02 -.655E+02 -.602E+01 0.417E+01 0.253E+00 -.572E+00 0.234E-03 0.670E-03 0.755E-03
-.222E+02 0.129E+02 -.209E+02 0.257E+02 -.665E+01 0.210E+02 -.348E+01 -.628E+01 -.108E+00 0.108E-02 -.236E-03 0.509E-03
-.273E+02 0.825E+01 -.588E+02 0.261E+02 -.674E+01 0.591E+02 0.124E+01 -.148E+01 -.346E+00 -.144E-02 -.146E-03 -.116E-02
0.328E+02 0.264E+02 0.205E+02 -.319E+02 -.254E+02 -.210E+02 -.986E+00 -.943E+00 0.488E+00 0.150E-03 0.794E-03 -.134E-02
-.666E+02 -.707E+02 0.342E+02 0.665E+02 0.726E+02 -.309E+02 0.113E+00 -.185E+01 -.332E+01 -.242E-02 -.139E-02 0.517E-03
0.380E+01 0.337E+02 0.422E+02 -.295E+00 -.318E+02 -.484E+02 -.352E+01 -.176E+01 0.620E+01 -.351E-03 0.189E-03 -.291E-03
-.467E+02 -.358E+01 -.735E+02 0.392E+02 0.847E+01 0.760E+02 0.743E+01 -.491E+01 -.246E+01 -.433E-03 0.288E-03 -.916E-03
0.485E+02 -.840E+02 0.375E+02 -.429E+02 0.842E+02 -.305E+02 -.565E+01 -.228E+00 -.697E+01 0.136E-02 -.113E-03 0.280E-04
-.103E+02 -.371E+02 0.251E+02 0.722E+01 0.280E+02 -.263E+02 0.305E+01 0.899E+01 0.113E+01 -.118E-02 -.177E-03 0.290E-03
0.583E+02 0.802E+02 -.733E+01 -.495E+02 -.754E+02 0.161E+01 -.872E+01 -.483E+01 0.569E+01 0.311E-02 0.185E-02 -.100E-02
-.844E+02 -.145E+02 -.828E+00 0.853E+02 0.119E+02 -.117E+02 -.100E+01 0.247E+01 0.125E+02 -.238E-02 -.494E-03 0.105E-03
-.434E+02 -.123E+01 -.337E+01 0.518E+02 0.255E+01 -.887E+00 -.836E+01 -.129E+01 0.417E+01 -.113E-02 -.888E-03 -.125E-02
-.557E+02 -.295E+01 -.811E+01 0.576E+02 -.340E+01 0.139E+02 -.191E+01 0.629E+01 -.586E+01 -.252E-03 -.139E-02 0.120E-02
0.128E+02 0.181E+02 -.736E+01 -.203E+02 -.226E+02 -.254E+01 0.755E+01 0.436E+01 0.980E+01 -.860E-03 0.128E-02 0.525E-03
-.122E+02 -.384E+02 -.617E+02 0.222E+02 0.262E+02 0.685E+02 -.997E+01 0.124E+02 -.673E+01 0.296E-03 -.190E-03 -.460E-04
-.204E+02 -.214E+02 0.310E+02 0.174E+02 0.208E+02 -.296E+02 0.298E+01 0.640E+00 -.151E+01 -.153E-02 0.150E-03 0.460E-03
-.737E+01 0.622E+02 0.702E+01 0.431E+01 -.634E+02 -.336E+01 0.313E+01 0.127E+01 -.372E+01 -.132E-03 -.107E-02 0.113E-02
-.312E+02 0.154E+02 0.302E+02 0.323E+02 -.191E+02 -.343E+02 -.110E+01 0.368E+01 0.396E+01 -.829E-03 -.564E-03 -.589E-03
0.874E+02 -.231E+02 0.236E+01 -.910E+02 0.206E+02 -.542E+01 0.354E+01 0.246E+01 0.296E+01 0.841E-03 0.164E-03 0.796E-03
-.255E+02 0.516E+02 -.726E+01 0.293E+02 -.504E+02 0.624E+01 -.381E+01 -.127E+01 0.107E+01 0.425E-03 -.393E-04 -.875E-05
-.368E+02 0.564E+01 -.278E+02 0.381E+02 -.848E+01 0.242E+02 -.141E+01 0.287E+01 0.373E+01 0.727E-03 -.823E-03 -.656E-03
-.152E+01 0.307E+02 0.127E+02 0.366E+01 -.291E+02 -.115E+02 -.220E+01 -.178E+01 -.135E+01 0.667E-03 0.688E-03 0.783E-03
0.517E+02 -.381E+02 0.281E+02 -.579E+02 0.411E+02 -.300E+02 0.618E+01 -.301E+01 0.181E+01 0.257E-03 -.170E-03 0.196E-03
-.278E+02 -.570E+02 0.134E+00 0.299E+02 0.639E+02 -.860E-01 -.218E+01 -.667E+01 -.951E-01 -.316E-03 -.143E-03 0.215E-04
0.391E+02 0.721E+02 0.280E+01 -.422E+02 -.783E+02 -.380E+01 0.315E+01 0.618E+01 0.104E+01 0.128E-03 -.192E-03 -.395E-03
-.432E+02 -.257E+02 -.529E+02 0.462E+02 0.278E+02 0.589E+02 -.306E+01 -.211E+01 -.593E+01 0.989E-05 0.817E-04 0.378E-03
0.197E+02 0.227E+02 -.416E+02 -.230E+02 -.254E+02 0.475E+02 0.321E+01 0.252E+01 -.589E+01 -.634E-04 -.124E-03 -.240E-03
-.487E+01 -.302E+02 0.486E+02 0.449E+01 0.329E+02 -.552E+02 0.431E+00 -.273E+01 0.655E+01 0.721E-04 -.124E-03 0.414E-03
-.128E+02 -.378E+02 -.409E+02 0.130E+02 0.431E+02 0.458E+02 -.251E+00 -.518E+01 -.478E+01 -.125E-03 0.145E-06 -.235E-03
0.108E+02 -.498E+02 -.369E+02 -.116E+02 0.546E+02 0.419E+02 0.832E+00 -.486E+01 -.507E+01 0.867E-04 -.725E-04 -.862E-04
-.120E+02 0.265E+02 0.357E+02 0.124E+02 -.282E+02 -.406E+02 -.355E+00 0.173E+01 0.490E+01 -.776E-04 -.343E-03 0.115E-04
0.213E+02 -.179E+02 -.150E+02 -.256E+02 0.203E+02 0.170E+02 0.419E+01 -.238E+01 -.198E+01 -.153E-03 -.184E-03 -.274E-03
0.169E+02 -.320E+02 0.221E+02 -.190E+02 0.359E+02 -.249E+02 0.219E+01 -.397E+01 0.293E+01 0.213E-03 -.214E-04 0.141E-03
0.285E+02 0.136E+02 0.115E+02 -.333E+02 -.129E+02 -.136E+02 0.491E+01 -.658E+00 0.206E+01 -.146E-03 -.192E-03 -.122E-03
-.215E+02 0.544E+01 -.488E+02 0.236E+02 -.541E+01 0.535E+02 -.210E+01 -.298E-01 -.480E+01 0.547E-04 -.302E-03 -.103E-03
-.989E+01 0.404E+02 0.490E+00 0.118E+02 -.455E+02 -.871E+00 -.185E+01 0.517E+01 0.438E+00 0.187E-03 -.322E-03 0.665E-04
-.394E+02 -.821E+01 -.299E+01 0.439E+02 0.112E+02 0.384E+01 -.448E+01 -.300E+01 -.826E+00 -.872E-04 -.131E-03 0.362E-03
-.291E+02 -.177E+02 -.149E+02 0.330E+02 0.197E+02 0.180E+02 -.385E+01 -.209E+01 -.307E+01 -.126E-03 -.920E-04 -.193E-03
0.366E+02 0.884E+01 -.345E+02 -.403E+02 -.106E+02 0.380E+02 0.375E+01 0.185E+01 -.360E+01 0.950E-04 -.387E-04 0.809E-04
-.229E+01 0.385E+02 -.272E+02 0.167E+01 -.425E+02 0.309E+02 0.651E+00 0.397E+01 -.365E+01 -.230E-03 -.169E-03 0.204E-03
0.447E+01 -.316E+02 0.475E+01 -.698E+01 0.363E+02 -.515E+01 0.253E+01 -.472E+01 0.391E+00 -.132E-03 -.101E-03 -.176E-03
0.366E+02 0.753E+01 0.238E+02 -.409E+02 -.776E+01 -.265E+02 0.441E+01 0.233E+00 0.282E+01 -.232E-03 0.136E-03 -.245E-03
0.265E+02 -.890E+01 -.157E+01 -.279E+02 0.114E+02 -.242E+00 0.144E+01 -.241E+01 0.179E+01 0.342E-03 -.322E-03 0.213E-03
-.340E+01 0.292E+01 -.127E+02 0.444E+01 -.564E+01 0.141E+02 -.111E+01 0.270E+01 -.142E+01 0.239E-03 -.949E-04 -.168E-03
0.116E+02 0.195E+02 0.917E+01 -.131E+02 -.224E+02 -.974E+01 0.147E+01 0.292E+01 0.580E+00 -.495E-04 0.587E-04 0.184E-03
-.439E+01 -.190E+02 -.116E+02 0.478E+01 0.218E+02 0.130E+02 -.386E+00 -.275E+01 -.129E+01 0.831E-04 0.702E-04 -.138E-03
0.809E+01 -.423E+00 -.201E+02 -.933E+01 0.214E+01 0.224E+02 0.122E+01 -.172E+01 -.236E+01 0.740E-04 -.596E-04 -.151E-03
0.104E+02 -.131E+02 -.161E+02 -.118E+02 0.154E+02 0.171E+02 0.141E+01 -.233E+01 -.985E+00 0.173E-04 0.243E-03 -.938E-04
-.336E+02 0.149E+02 0.248E+02 0.370E+02 -.181E+02 -.271E+02 -.346E+01 0.328E+01 0.232E+01 0.246E-03 -.349E-03 -.132E-03
-.176E+02 -.357E+02 0.114E+02 0.195E+02 0.405E+02 -.121E+02 -.195E+01 -.489E+01 0.759E+00 -.659E-04 0.598E-03 -.114E-03
-.242E+02 0.140E+02 -.151E+01 0.264E+02 -.153E+02 0.303E+01 -.220E+01 0.131E+01 -.152E+01 -.758E-04 0.237E-03 -.130E-03
-----------------------------------------------------------------------------------------------
0.386E+02 -.401E+02 -.514E+02 0.782E-13 -.153E-12 0.184E-12 -.387E+02 0.401E+02 0.514E+02 -.383E-02 0.707E-02 0.203E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.13251 5.70295 8.33992 0.117013 0.013035 -0.101501
2.35265 0.98025 3.36353 -0.035709 -0.040286 0.001613
2.33927 1.43190 0.64232 -0.005378 0.024819 0.168765
3.66536 3.55274 9.82195 0.037189 0.102788 0.057455
5.83426 4.09408 6.62994 -0.019204 -0.085354 0.019053
6.28687 8.26381 1.59680 -0.011443 -0.005279 0.057798
6.01925 6.46061 6.05700 -0.029262 0.075462 -0.013051
4.27871 0.40743 8.38816 0.113042 0.048297 -0.058618
5.02329 1.37256 0.54843 0.021936 -0.003848 -0.005566
8.58125 7.86667 3.41506 -0.035891 -0.070800 -0.045487
6.30162 2.16575 8.58293 0.028710 -0.006720 -0.102315
5.48072 1.35413 6.26103 0.049111 0.111155 0.100628
0.88096 6.94633 9.59205 -0.011111 0.059898 0.024076
1.22995 2.63718 8.90911 0.028133 -0.069845 0.031700
2.23869 4.98843 4.80413 -0.076121 0.060836 -0.032159
4.53863 4.71219 4.13248 -0.061648 0.044694 0.003252
9.20570 6.27179 8.47690 -0.012920 0.103482 0.083883
1.04182 7.74298 1.61615 0.048632 0.072378 0.008957
7.77932 2.39415 6.14047 0.029097 0.034415 0.031583
9.20980 3.84198 9.08764 0.078837 -0.157047 0.069965
7.37118 5.26621 3.64227 -0.034020 -0.005357 0.046811
5.22632 8.05167 4.05447 -0.010276 -0.004489 -0.032500
5.05245 8.86182 6.68273 0.100778 -0.006757 -0.013360
10.02638 9.29883 5.36481 0.108610 -0.014706 0.037508
3.62464 8.72781 2.07229 -0.003068 -0.012706 -0.047560
5.58509 0.09089 2.81987 -0.068642 -0.076414 0.008286
0.76006 6.03222 6.72193 -0.011394 -0.062982 -0.070474
10.20308 3.79786 5.17436 0.051359 -0.014117 0.009639
10.12407 6.05675 4.14914 0.041391 -0.096176 0.067414
3.20484 2.81732 4.99765 -0.034740 0.045107 0.047633
9.77413 1.76657 0.32920 0.093085 -0.103555 -0.014109
8.51598 4.71649 6.95160 0.033983 -0.005480 0.094360
8.98004 4.93005 8.23800 -0.136183 -0.017459 -0.034461
6.01586 5.43885 6.99774 0.005555 -0.006311 -0.033895
3.34974 4.15397 4.60719 0.032272 -0.040582 0.049099
5.54690 6.91988 9.31984 -0.015598 0.040179 0.025621
4.12835 4.75859 0.57894 -0.007849 -0.034868 -0.010639
2.26725 7.97887 2.68504 -0.071740 0.016255 -0.008957
7.10537 8.31810 0.13874 -0.023990 -0.036709 0.007933
2.47048 1.33794 4.94599 0.008136 0.035384 0.061207
5.92733 4.38631 3.20477 -0.026326 0.002380 -0.001476
5.51516 0.88119 9.40271 -0.015617 0.112227 0.055224
0.67937 5.25426 5.24337 -0.040825 0.000811 0.014725
4.55468 0.07308 6.77918 -0.011109 0.013761 -0.022601
2.21102 2.88177 10.21351 0.009615 0.034838 0.064932
9.96388 2.27325 9.10965 0.068287 0.154165 -0.040227
8.75972 9.26173 4.28476 -0.037617 -0.025819 -0.108205
5.92274 1.45813 1.97149 -0.089727 0.021449 -0.011840
10.19420 7.20786 0.60046 0.134398 0.005182 0.020400
9.09929 3.34618 6.28202 0.032720 -0.165566 -0.022730
6.32108 2.56304 6.97211 0.077484 0.053851 -0.045746
1.51043 0.99724 1.97823 -0.040762 0.004207 -0.094329
5.92941 8.03236 5.54749 -0.027854 -0.029367 -0.025819
0.21564 10.11965 6.70041 0.006631 0.023940 -0.010421
5.17297 8.86576 2.62651 -0.038014 0.047953 -0.021871
0.30878 7.01123 8.01454 0.001333 0.039607 -0.078770
8.73292 6.22659 3.22644 -0.016778 0.058560 0.037177
9.00905 1.77498 1.85251 -0.086180 -0.018806 0.022415
4.17675 6.29775 10.17251 -0.021452 -0.042777 0.023280
8.89159 8.34857 0.29062 -0.019315 -0.123908 0.000440
3.41319 0.06291 5.56108 0.012900 -0.033952 -0.036784
0.74003 8.67684 7.63422 -0.080893 -0.072004 -0.036621
5.87400 2.64100 3.24042 0.017866 0.033153 -0.090940
7.42798 1.68045 1.22664 -0.017229 -0.060405 -0.098428
1.06289 1.14321 5.97607 0.006877 -0.074345 -0.088249
2.84253 4.54315 1.71877 -0.023788 0.183695 0.068971
5.79973 4.75426 1.39108 0.057382 -0.002834 -0.119639
6.80286 9.89498 9.49093 0.067423 0.053441 -0.047583
8.94019 0.61487 3.39501 0.067700 -0.061487 -0.098209
1.59209 4.17752 1.04882 -0.132478 -0.037627 -0.097945
9.53710 0.68404 8.08225 -0.073693 -0.065658 0.043860
7.36418 9.19455 5.48817 -0.116548 0.029138 0.149449
9.17376 5.87317 1.43597 -0.063297 -0.145832 -0.113638
3.29037 6.72722 9.90021 -0.052624 0.046786 -0.064435
9.20563 9.32023 0.29598 -0.018480 0.165619 -0.047407
2.93575 9.51738 5.41739 0.085471 0.028282 0.043255
1.17062 8.99327 8.51120 -0.032543 0.026207 0.064920
5.40941 2.28862 4.07982 -0.088824 -0.092673 0.055937
7.35650 2.06203 0.28407 0.046147 -0.016439 -0.011681
1.10223 1.89371 6.67011 -0.042464 0.086478 0.112223
2.71734 5.25774 2.44014 0.057638 -0.043110 -0.093322
6.88017 9.53531 8.44823 0.052371 -0.042579 -0.017965
8.03578 1.12402 3.79369 -0.095928 -0.002055 0.006893
1.14164 4.99881 0.46294 0.017781 -0.077001 0.114260
8.52920 0.82558 7.66102 0.068845 0.060656 0.024688
7.80205 9.20363 6.49961 0.023319 0.000007 -0.033001
9.54903 4.84608 1.36482 0.016410 0.092807 0.057813
7.70381 0.14724 9.65277 0.027659 -0.049561 0.016942
9.73806 1.04573 4.02756 0.038942 -0.042402 0.008686
0.84690 3.80913 1.76685 0.041153 0.101340 -0.041400
9.40505 10.24118 8.83088 0.035806 0.001456 0.035357
6.82003 10.15091 5.41398 0.020276 -0.014883 -0.014961
8.23613 5.85521 0.84936 0.056583 0.010590 0.087673
4.91050 7.99021 8.54399 -0.014806 0.064249 -0.026153
2.73798 6.70054 3.23983 -0.063486 -0.014305 -0.034182
0.87524 10.04324 1.72906 0.050167 -0.002254 0.003119
9.22580 3.11799 2.45565 0.001805 -0.006473 0.046024
1.72834 8.80300 3.79312 -0.017196 -0.003412 -0.048656
0.51496 2.04082 2.33801 0.040179 -0.027813 0.000535
6.51810 4.05705 0.92579 -0.062262 0.012355 0.057961
6.20403 5.76406 1.21253 -0.058775 -0.044744 0.023051
10.01533 2.72737 7.21984 -0.024958 -0.039439 -0.004564
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total drift: -0.047932 -0.015168 -0.000677
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FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -668.1533759854 eV
energy without entropy= -668.1652456313 energy(sigma->0) = -668.15733253
d Force = 0.7436862E-03[-0.521E-06, 0.149E-02] d Energy = 0.7824008E-03-0.387E-04
d Force =-0.1894144E+01[-0.190E+01,-0.189E+01] d Ewald =-0.1894144E+01 0.913E-07
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----------------------------------------- Iteration 14( 1) ---------------------------------------