vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2025.04.18 12:09:59
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 = structure opt. (SiCONB) B(N)3 Si25BC7N8O31H29 + B, modify job 1760 (30H)
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 = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
NPAR = 4
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE B 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE 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 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE C 08Apr2002 :
energy of atom 3 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE B 06Sep2000 :
energy of atom 5 EATOM= -71.1703
kinetic energy error for atom= 0.0020 (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: structure opt. (SiCONB) B(N)3 Si25BC7N8O
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 0.478 0.673 0.901- 92 1.48 26 1.67 27 1.71 6 2.29
2 0.787 0.586 0.701- 93 1.50 43 1.67 17 2.28 6 2.31
3 0.376 0.432 0.055- 28 1.64 31 1.68 27 1.71 71 1.72
4 0.232 0.751 0.233- 94 1.46 97 1.48 44 1.64 51 1.68
5 0.694 0.814 0.034- 26 1.65 33 1.65 64 1.74 57 1.85
6 0.562 0.569 0.720- 34 1.64 32 1.67 1 2.29 2 2.31
7 0.243 0.124 0.476- 101 1.62 70 1.63 29 1.64 65 1.68 69 1.71
8 0.558 0.427 0.290- 47 1.66 28 1.67 68 1.71 67 1.83
9 0.535 0.095 0.937- 36 1.63 35 1.66 38 1.68 57 1.84
10 0.046 0.492 0.517- 66 1.61 55 1.62 53 1.64 54 1.66
11 0.444 0.029 0.679- 49 1.63 35 1.64 39 1.66 65 1.66
12 0.220 0.229 0.966- 30 1.64 41 1.65 31 1.66 59 1.85
13 0.976 0.154 0.866- 41 1.66 46 1.66 56 1.66 60 1.86
14 0.850 0.873 0.398- 37 1.63 50 1.67 61 1.84 58 1.88
15 0.578 0.149 0.207- 99 1.29 52 1.63 36 1.65 68 1.69 62 1.70
16 0.983 0.687 0.040- 44 1.64 40 1.70 64 1.73 63 1.86
17 0.874 0.379 0.715- 46 1.64 45 1.66 54 1.66 2 2.28
18 0.601 0.273 0.714- 38 1.63 45 1.64 39 1.64 32 1.64
19 0.170 0.068 0.198- 95 1.47 98 1.47 30 1.62 29 1.63
20 0.554 0.801 0.536- 34 1.62 48 1.64 49 1.66 61 1.82
21 0.024 0.976 0.618- 50 1.65 69 1.74 42 1.77 60 1.86
22 0.494 0.869 0.257- 52 1.62 33 1.63 48 1.63 51 1.65
23 0.031 0.714 0.741- 53 1.65 40 1.65 43 1.66 42 1.73
24 0.841 0.577 0.289- 37 1.63 47 1.65 55 1.65 63 1.86
25 0.877 0.144 0.164- 96 1.48 62 1.69 56 1.70 58 1.86
26 0.630 0.682 0.965- 5 1.65 1 1.67
27 0.364 0.586 0.988- 3 1.71 1 1.71
28 0.519 0.429 0.130- 3 1.64 8 1.67
29 0.268 0.075 0.324- 19 1.63 7 1.64
30 0.236 0.096 0.055- 19 1.62 12 1.64
31 0.355 0.316 0.938- 12 1.66 3 1.68
32 0.519 0.411 0.701- 18 1.64 6 1.67
33 0.619 0.806 0.179- 22 1.63 5 1.65
34 0.534 0.650 0.583- 20 1.62 6 1.64
35 0.412 0.057 0.835- 11 1.64 9 1.66
36 0.477 0.137 0.080- 9 1.63 15 1.65
37 0.851 0.734 0.318- 14 1.63 24 1.63
38 0.610 0.224 0.867- 18 1.63 9 1.68
39 0.537 0.152 0.628- 18 1.64 11 1.66
40 0.057 0.660 0.892- 23 1.65 16 1.70
41 0.135 0.176 0.838- 12 1.65 13 1.66
42 0.111 0.862 0.715- 23 1.73 21 1.77
43 0.867 0.724 0.739- 23 1.66 2 1.67
44 0.115 0.727 0.125- 4 1.64 16 1.64
45 0.747 0.299 0.651- 18 1.64 17 1.66
46 0.912 0.304 0.853- 17 1.64 13 1.66
47 0.694 0.514 0.311- 24 1.65 8 1.66
48 0.466 0.802 0.401- 22 1.63 20 1.64
49 0.507 0.882 0.670- 11 1.63 20 1.66
50 0.976 0.871 0.503- 21 1.65 14 1.67
51 0.354 0.848 0.178- 22 1.65 4 1.68
52 0.548 0.016 0.291- 22 1.62 15 1.63
53 0.070 0.610 0.624- 10 1.64 23 1.65
54 0.994 0.365 0.605- 10 1.66 17 1.66
55 0.948 0.512 0.392- 10 1.62 24 1.65
56 0.951 0.103 0.019- 13 1.66 25 1.70
57 0.655 0.959 0.931- 85 1.09 79 1.10 9 1.84 5 1.85
58 0.870 0.037 0.312- 86 1.11 80 1.11 25 1.86 14 1.88
59 0.134 0.360 0.061- 87 1.09 81 1.10 71 1.48 12 1.85
60 0.904 0.044 0.739- 88 1.10 82 1.10 13 1.86 21 1.86
61 0.711 0.885 0.513- 83 1.10 90 1.10 20 1.82 14 1.84
62 0.719 0.169 0.117- 76 1.02 99 1.09 25 1.69 15 1.70
63 0.887 0.550 0.113- 84 1.09 91 1.10 16 1.86 24 1.86
64 0.865 0.810 0.033- 73 1.03 16 1.73 5 1.74
65 0.322 0.014 0.572- 74 1.02 11 1.66 7 1.68
66 0.186 0.462 0.449- 100 1.07 72 1.37 10 1.61
67 0.430 0.476 0.406- 89 1.09 72 1.56 8 1.83
68 0.577 0.263 0.327- 75 1.02 15 1.69 8 1.71
69 0.084 0.111 0.532- 77 1.03 7 1.71 21 1.74
70 0.309 0.269 0.488- 101 1.07 72 1.37 7 1.63
71 0.242 0.398 0.152- 78 1.02 59 1.48 3 1.72
72 0.304 0.397 0.444- 66 1.37 70 1.37 67 1.56
73 0.902 0.903 0.020- 64 1.03
74 0.279 0.923 0.575- 65 1.02
75 0.532 0.235 0.412- 68 1.02
76 0.708 0.234 0.041- 62 1.02
77 0.040 0.198 0.557- 69 1.03
78 0.213 0.465 0.221- 71 1.02
79 0.647 0.915 0.832- 57 1.10
80 0.788 0.092 0.359- 58 1.11
81 0.103 0.439 0.994- 59 1.10
82 0.823 0.097 0.692- 60 1.10
83 0.757 0.874 0.610- 61 1.10
84 0.928 0.452 0.101- 63 1.09
85 0.748 0.014 0.931- 57 1.09
86 0.955 0.073 0.368- 58 1.11
87 0.049 0.327 0.116- 59 1.09
88 0.861 0.957 0.787- 60 1.10
89 0.409 0.582 0.404- 67 1.09
90 0.676 0.988 0.510- 61 1.10
91 0.793 0.549 0.059- 63 1.10
92 0.419 0.805 0.884- 1 1.48
93 0.788 0.579 0.553- 2 1.50
94 0.292 0.622 0.259- 4 1.46
95 0.101 0.941 0.193- 19 1.47
96 0.921 0.275 0.211- 25 1.48
97 0.176 0.805 0.356- 4 1.48
98 0.075 0.174 0.227- 19 1.47
99 0.704 0.144 0.221- 62 1.09 15 1.29
100 0.161 0.462 0.347- 66 1.07
101 0.323 0.232 0.391- 70 1.07 7 1.62
LATTYP: Found a simple cubic cell.
ALAT = 10.1600000000
Lattice vectors:
A1 = ( 10.1600000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.1600000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.1600000000)
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 : 1048.7721
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
position of ions in fractional coordinates (direct lattice)
0.478135300 0.673071560 0.900816580
0.787485900 0.585536970 0.700585310
0.376313340 0.431888390 0.054633870
0.232258320 0.750914380 0.233253310
0.693924870 0.813913010 0.034384540
0.561927580 0.568719220 0.719723390
0.242558790 0.123962850 0.475774570
0.558149610 0.426820030 0.289704720
0.534746650 0.094522050 0.936710340
0.046338120 0.491728030 0.516714130
0.443710970 0.028966860 0.679024040
0.219744170 0.229060640 0.966146200
0.975668450 0.154300800 0.865801810
0.850411960 0.873394390 0.397539560
0.578296740 0.148637320 0.206739170
0.983437280 0.687452290 0.039640060
0.874113410 0.379048850 0.715399640
0.600934240 0.273026780 0.713934690
0.169863360 0.068360320 0.197707870
0.554238220 0.800942050 0.535821660
0.023550640 0.976071130 0.617618390
0.494428090 0.868926900 0.257366050
0.030712680 0.714391650 0.741447120
0.841406240 0.576816150 0.288549160
0.876642150 0.144250220 0.163843580
0.629592500 0.681960600 0.964587360
0.364458910 0.585711950 0.988285500
0.519101570 0.429460340 0.130195790
0.268280420 0.074968980 0.324193250
0.235934810 0.095511230 0.055095130
0.355088210 0.315657560 0.938334610
0.519232210 0.411299700 0.701228630
0.619293060 0.805654460 0.178929360
0.533523010 0.649620110 0.582555290
0.412108680 0.057339400 0.835125300
0.477228940 0.136716220 0.080364950
0.850544260 0.734494490 0.318085800
0.610412560 0.223667660 0.866500500
0.537412870 0.152259700 0.628446320
0.057427970 0.659542420 0.892464350
0.134886860 0.175807820 0.838415950
0.111315360 0.861553660 0.714679120
0.867258450 0.723695940 0.738546530
0.115169450 0.727235750 0.124779810
0.747055600 0.298910850 0.651470600
0.911756680 0.303772410 0.853044920
0.693716420 0.514495380 0.311365740
0.465971670 0.802032570 0.400818190
0.507019980 0.881540670 0.669601580
0.975676360 0.870669880 0.503291340
0.354226650 0.848152330 0.178282120
0.547545050 0.015656960 0.290810800
0.070199600 0.610022200 0.623965440
0.994019370 0.364937350 0.605124800
0.948292710 0.511672760 0.391952680
0.951001800 0.103114820 0.019395190
0.655204640 0.958854370 0.931022300
0.869593330 0.036711150 0.311957180
0.134415490 0.359606190 0.060753290
0.903621690 0.043728060 0.738845400
0.711073360 0.884661150 0.512879160
0.718732080 0.169095510 0.117383960
0.886958990 0.550467820 0.112734620
0.865217860 0.809719600 0.033438680
0.321805450 0.014345600 0.571686130
0.186474450 0.462377760 0.448659420
0.429541400 0.476424830 0.406062300
0.576580980 0.263341670 0.326944150
0.084391500 0.110657510 0.531803820
0.309205750 0.269034040 0.488450090
0.241511630 0.397935390 0.151627780
0.304262340 0.396597150 0.443806930
0.901912600 0.902780710 0.019848250
0.278838000 0.923275740 0.574837870
0.531528030 0.234800250 0.412251630
0.707655570 0.233514590 0.040576010
0.040411310 0.198381430 0.556778810
0.212819450 0.464738500 0.220775910
0.647304150 0.915314720 0.831934930
0.787768640 0.092312150 0.358990900
0.102529520 0.439020150 0.993754920
0.822518300 0.097104530 0.691604910
0.757213570 0.873599180 0.610147490
0.928441370 0.452379090 0.100793750
0.747626380 0.013794690 0.931372990
0.955225170 0.073293240 0.368463960
0.048913130 0.326684200 0.116302410
0.861149120 0.957080250 0.787052890
0.408680180 0.581514140 0.403862890
0.676381670 0.987551400 0.510321490
0.792663600 0.549122910 0.058645290
0.418562030 0.804999990 0.884385590
0.788421500 0.578690370 0.553459690
0.291615120 0.622219530 0.258740990
0.100714420 0.941364690 0.193005880
0.921402190 0.274760440 0.211461390
0.176070860 0.805322260 0.355982070
0.075216620 0.174228700 0.226817880
0.704227140 0.143987030 0.220674390
0.160842420 0.462278460 0.346511340
0.322874950 0.232064290 0.390789290
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
----------------------------------------------------------------------------------------
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)
0.049212598 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.049212598 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.049212598 0.000000000 0.000000000 0.500000000
Length of vectors
0.049212598 0.049212598 0.049212598
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
0.049213 0.000000 0.000000 1.000000
0.000000 0.049213 0.000000 1.000000
0.000000 0.000000 0.049213 1.000000
0.049213 0.049213 0.000000 1.000000
0.000000 0.049213 0.049213 1.000000
0.049213 0.000000 0.049213 1.000000
0.049213 0.049213 0.049213 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 244
number of dos NEDOS = 301 number of ions NIONS = 101
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 4184
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 25 31 7 8 1 29
NGX,Y,Z is equivalent to a cutoff of 8.18, 8.18, 8.18 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.36, 16.36, 16.36 a.u.
SYSTEM = structure opt. (SiCONB) B(N)3 Si25BC7N8O
POSCAR = structure opt. (SiCONB) B(N)3 Si25BC7N8O
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. 16.57 16.57 16.57*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 = F 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 = 0.00000 0.00000 0.00000 0.00000
ROPT = 0.00000 0.00000
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= -0.236E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 12.01 14.00 10.81 1.00
Ionic Valenz
ZVAL = 4.00 6.00 4.00 5.00 3.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.77 0.75 0.82 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00 1.00
NELECT = 386.0000 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. = 10.38 70.07
Fermi-wavevector in a.u.,A,eV,Ry = 1.173213 2.217051 18.727452 1.376429
Thomas-Fermi vector in A = 2.309630
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
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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 51
reciprocal 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 : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.04921260 0.00000000 0.00000000 0.125
0.00000000 0.04921260 0.00000000 0.125
0.00000000 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.00000000 0.125
0.00000000 0.04921260 0.04921260 0.125
0.04921260 0.00000000 0.04921260 0.125
0.04921260 0.04921260 0.04921260 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)
0.47813530 0.67307156 0.90081658
0.78748590 0.58553697 0.70058531
0.37631334 0.43188839 0.05463387
0.23225832 0.75091438 0.23325331
0.69392487 0.81391301 0.03438454
0.56192758 0.56871922 0.71972339
0.24255879 0.12396285 0.47577457
0.55814961 0.42682003 0.28970472
0.53474665 0.09452205 0.93671034
0.04633812 0.49172803 0.51671413
0.44371097 0.02896686 0.67902404
0.21974417 0.22906064 0.96614620
0.97566845 0.15430080 0.86580181
0.85041196 0.87339439 0.39753956
0.57829674 0.14863732 0.20673917
0.98343728 0.68745229 0.03964006
0.87411341 0.37904885 0.71539964
0.60093424 0.27302678 0.71393469
0.16986336 0.06836032 0.19770787
0.55423822 0.80094205 0.53582166
0.02355064 0.97607113 0.61761839
0.49442809 0.86892690 0.25736605
0.03071268 0.71439165 0.74144712
0.84140624 0.57681615 0.28854916
0.87664215 0.14425022 0.16384358
0.62959250 0.68196060 0.96458736
0.36445891 0.58571195 0.98828550
0.51910157 0.42946034 0.13019579
0.26828042 0.07496898 0.32419325
0.23593481 0.09551123 0.05509513
0.35508821 0.31565756 0.93833461
0.51923221 0.41129970 0.70122863
0.61929306 0.80565446 0.17892936
0.53352301 0.64962011 0.58255529
0.41210868 0.05733940 0.83512530
0.47722894 0.13671622 0.08036495
0.85054426 0.73449449 0.31808580
0.61041256 0.22366766 0.86650050
0.53741287 0.15225970 0.62844632
0.05742797 0.65954242 0.89246435
0.13488686 0.17580782 0.83841595
0.11131536 0.86155366 0.71467912
0.86725845 0.72369594 0.73854653
0.11516945 0.72723575 0.12477981
0.74705560 0.29891085 0.65147060
0.91175668 0.30377241 0.85304492
0.69371642 0.51449538 0.31136574
0.46597167 0.80203257 0.40081819
0.50701998 0.88154067 0.66960158
0.97567636 0.87066988 0.50329134
0.35422665 0.84815233 0.17828212
0.54754505 0.01565696 0.29081080
0.07019960 0.61002220 0.62396544
0.99401937 0.36493735 0.60512480
0.94829271 0.51167276 0.39195268
0.95100180 0.10311482 0.01939519
0.65520464 0.95885437 0.93102230
0.86959333 0.03671115 0.31195718
0.13441549 0.35960619 0.06075329
0.90362169 0.04372806 0.73884540
0.71107336 0.88466115 0.51287916
0.71873208 0.16909551 0.11738396
0.88695899 0.55046782 0.11273462
0.86521786 0.80971960 0.03343868
0.32180545 0.01434560 0.57168613
0.18647445 0.46237776 0.44865942
0.42954140 0.47642483 0.40606230
0.57658098 0.26334167 0.32694415
0.08439150 0.11065751 0.53180382
0.30920575 0.26903404 0.48845009
0.24151163 0.39793539 0.15162778
0.30426234 0.39659715 0.44380693
0.90191260 0.90278071 0.01984825
0.27883800 0.92327574 0.57483787
0.53152803 0.23480025 0.41225163
0.70765557 0.23351459 0.04057601
0.04041131 0.19838143 0.55677881
0.21281945 0.46473850 0.22077591
0.64730415 0.91531472 0.83193493
0.78776864 0.09231215 0.35899090
0.10252952 0.43902015 0.99375492
0.82251830 0.09710453 0.69160491
0.75721357 0.87359918 0.61014749
0.92844137 0.45237909 0.10079375
0.74762638 0.01379469 0.93137299
0.95522517 0.07329324 0.36846396
0.04891313 0.32668420 0.11630241
0.86114912 0.95708025 0.78705289
0.40868018 0.58151414 0.40386289
0.67638167 0.98755140 0.51032149
0.79266360 0.54912291 0.05864529
0.41856203 0.80499999 0.88438559
0.78842150 0.57869037 0.55345969
0.29161512 0.62221953 0.25874099
0.10071442 0.94136469 0.19300588
0.92140219 0.27476044 0.21146139
0.17607086 0.80532226 0.35598207
0.07521662 0.17422870 0.22681788
0.70422714 0.14398703 0.22067439
0.16084242 0.46227846 0.34651134
0.32287495 0.23206429 0.39078929
position of ions in cartesian coordinates (Angst):
4.85785465 6.83840705 9.15229645
8.00085674 5.94905562 7.11794675
3.82334353 4.38798604 0.55508012
2.35974453 7.62929010 2.36985363
7.05027668 8.26935618 0.34934693
5.70918421 5.77818728 7.31238964
2.46439731 1.25946256 4.83386963
5.67080004 4.33649150 2.94339996
5.43302596 0.96034403 9.51697705
0.47079530 4.99595678 5.24981556
4.50810346 0.29430330 6.89888425
2.23260077 2.32725610 9.81604539
9.91279145 1.56769613 8.79654639
8.64018551 8.87368700 4.03900193
5.87549488 1.51015517 2.10046997
9.99172276 6.98451527 0.40274301
8.88099225 3.85113632 7.26846034
6.10549188 2.77395208 7.25357645
1.72581174 0.69454085 2.00871196
5.63106032 8.13757123 5.44394807
0.23927450 9.91688268 6.27500284
5.02338939 8.82829730 2.61483907
0.31204083 7.25821916 7.53310274
8.54868740 5.86045208 2.93165947
8.90668424 1.46558224 1.66465077
6.39665980 6.92871970 9.80020758
3.70290253 5.95083341 10.04098068
5.27407195 4.36331705 1.32278923
2.72572907 0.76168484 3.29380342
2.39709767 0.97039410 0.55976652
3.60769621 3.20708081 9.53347964
5.27539925 4.17880495 7.12448288
6.29201749 8.18544931 1.81792230
5.42059378 6.60014032 5.91876175
4.18702419 0.58256830 8.48487305
4.84864603 1.38903680 0.81650789
8.64152968 7.46246402 3.23175173
6.20179161 2.27246343 8.80364508
5.46011476 1.54695855 6.38501461
0.58346818 6.70095099 9.06743780
1.37045050 1.78620745 8.51830605
1.13096406 8.75338519 7.26113986
8.81134585 7.35275075 7.50363274
1.17012161 7.38871522 1.26776287
7.59008490 3.03693424 6.61894130
9.26344787 3.08632769 8.66693639
7.04815883 5.22727306 3.16347592
4.73427217 8.14865091 4.07231281
5.15132300 8.95645321 6.80315205
9.91287182 8.84600598 5.11344001
3.59894276 8.61722767 1.81134634
5.56305771 0.15907471 2.95463773
0.71322794 6.19782555 6.33948887
10.09923680 3.70776348 6.14806797
9.63465393 5.19859524 3.98223923
9.66217829 1.04764657 0.19705513
6.65687914 9.74196040 9.45918657
8.83506823 0.37298528 3.16948495
1.36566138 3.65359889 0.61725343
9.18079637 0.44427709 7.50666926
7.22450534 8.98815728 5.21085227
7.30231793 1.71801038 1.19262103
9.01150334 5.59275305 1.14538374
8.79061346 8.22675114 0.33973699
3.26954337 0.14575130 5.80833108
1.89458041 4.69775804 4.55837971
4.36414062 4.84047627 4.12559297
5.85806276 2.67555137 3.32175256
0.85741764 1.12428030 5.40312681
3.14153042 2.73338585 4.96265291
2.45375816 4.04302356 1.54053824
3.09130537 4.02942704 4.50907841
9.16343202 9.17225201 0.20165822
2.83299408 9.38048152 5.84035276
5.40032478 2.38557054 4.18847656
7.18978059 2.37250823 0.41225226
0.41057891 2.01555533 5.65687271
2.16224561 4.72174316 2.24308325
6.57661016 9.29959756 8.45245889
8.00372938 0.93789144 3.64734754
1.04169992 4.46044472 10.09654999
8.35678593 0.98658202 7.02670589
7.69328987 8.87576767 6.19909850
9.43296432 4.59617155 1.02406450
7.59588402 0.14015405 9.46274958
9.70508773 0.74465932 3.74359383
0.49695740 3.31911147 1.18163249
8.74927506 9.72393534 7.99645736
4.15219063 5.90818366 4.10324696
6.87203777 10.03352222 5.18486634
8.05346218 5.57908877 0.59583615
4.25259022 8.17879990 8.98535759
8.01036244 5.87949416 5.62315045
2.96280962 6.32175042 2.62880846
1.02325851 9.56426525 1.96093974
9.36144625 2.79156607 2.14844772
1.78887994 8.18207416 3.61677783
0.76420086 1.77016359 2.30446966
7.15494774 1.46290822 2.24205180
1.63415899 4.69674915 3.52055521
3.28040949 2.35777319 3.97041919
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 19093
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 19066
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 19066
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 19066
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 19072
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 19072
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 19072
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 19064
maximum and minimum number of plane-waves per node : 19093 19064
maximum number of plane-waves: 19093
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 311071. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 89522. kBytes
fftplans : 9085. kBytes
grid : 27400. kBytes
one-center: 310. kBytes
wavefun : 154754. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 386.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 998 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.174
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) : 0.1985641E+04 (-0.1674679E+05)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7042.54252903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 979.02766096
PAW double counting = 15450.63161268 -15079.47420688
entropy T*S EENTRO = -0.02867371
eigenvalues EBANDS = -241.46839404
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1985.64085856 eV
energy without entropy = 1985.66953227 energy(sigma->0) = 1985.65041646
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4756
total energy-change (2. order) :-0.2515225E+04 (-0.2438780E+04)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7042.54252903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 979.02766096
PAW double counting = 15450.63161268 -15079.47420688
entropy T*S EENTRO = 0.01364519
eigenvalues EBANDS = -2756.73616011
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -529.58458861 eV
energy without entropy = -529.59823380 energy(sigma->0) = -529.58913701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1979354E+03 (-0.1965984E+03)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7042.54252903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 979.02766096
PAW double counting = 15450.63161268 -15079.47420688
entropy T*S EENTRO = 0.01159898
eigenvalues EBANDS = -2954.66948619
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -727.51996090 eV
energy without entropy = -727.53155988 energy(sigma->0) = -727.52382723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.4135847E+01 (-0.4119408E+01)
number of electron 386.0000000 magnetization
augmentation part 386.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7042.54252903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 979.02766096
PAW double counting = 15450.63161268 -15079.47420688
entropy T*S EENTRO = 0.01159763
eigenvalues EBANDS = -2958.80533214
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -731.65580819 eV
energy without entropy = -731.66740582 energy(sigma->0) = -731.65967407
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1237871E+00 (-0.1235878E+00)
number of electron 385.9999988 magnetization
augmentation part 24.6756864 magnetization
Broyden mixing:
rms(total) = 0.65337E+01 rms(broyden)= 0.65303E+01
rms(prec ) = 0.79645E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7042.54252903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 979.02766096
PAW double counting = 15450.63161268 -15079.47420688
entropy T*S EENTRO = 0.01159765
eigenvalues EBANDS = -2958.92911926
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -731.77959530 eV
energy without entropy = -731.79119295 energy(sigma->0) = -731.78346119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.7835802E+02 (-0.3018496E+02)
number of electron 385.9999987 magnetization
augmentation part 19.2477698 magnetization
Broyden mixing:
rms(total) = 0.31792E+01 rms(broyden)= 0.31778E+01
rms(prec ) = 0.34027E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1499
1.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7787.32389989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1030.11255193
PAW double counting = 27787.15016587 -27428.39079021
entropy T*S EENTRO = 0.01694264
eigenvalues EBANDS = -2174.48193602
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -653.42157711 eV
energy without entropy = -653.43851975 energy(sigma->0) = -653.42722466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4992
total energy-change (2. order) : 0.2216933E+01 (-0.1502974E+01)
number of electron 385.9999988 magnetization
augmentation part 18.8310388 magnetization
Broyden mixing:
rms(total) = 0.13626E+01 rms(broyden)= 0.13624E+01
rms(prec ) = 0.15017E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.1719 1.3499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7900.34665328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1039.23533718
PAW double counting = 41210.75649711 -40852.54944977
entropy T*S EENTRO = 0.02887572
eigenvalues EBANDS = -2067.82463982
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -651.20464427 eV
energy without entropy = -651.23351999 energy(sigma->0) = -651.21426951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.5163252E+00 (-0.2264957E+00)
number of electron 385.9999988 magnetization
augmentation part 19.0023576 magnetization
Broyden mixing:
rms(total) = 0.55566E+00 rms(broyden)= 0.55562E+00
rms(prec ) = 0.62399E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4969
2.3450 1.0729 1.0729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -7950.10556388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1043.63226099
PAW double counting = 48176.89610818 -47819.29061950
entropy T*S EENTRO = 0.02652357
eigenvalues EBANDS = -2021.34241704
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68831910 eV
energy without entropy = -650.71484267 energy(sigma->0) = -650.69716029
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.3190689E-01 (-0.4715623E-01)
number of electron 385.9999988 magnetization
augmentation part 18.9036252 magnetization
Broyden mixing:
rms(total) = 0.10555E+00 rms(broyden)= 0.10550E+00
rms(prec ) = 0.12453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4114
2.3318 0.9959 0.9959 1.3218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8009.08503746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.29002734
PAW double counting = 52919.59532351 -52562.75063032
entropy T*S EENTRO = 0.02859318
eigenvalues EBANDS = -1966.23007704
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.65641220 eV
energy without entropy = -650.68500538 energy(sigma->0) = -650.66594326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4488
total energy-change (2. order) :-0.1513307E-01 (-0.4675309E-02)
number of electron 385.9999988 magnetization
augmentation part 18.9179393 magnetization
Broyden mixing:
rms(total) = 0.64297E-01 rms(broyden)= 0.64287E-01
rms(prec ) = 0.74961E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
2.3123 1.0322 1.0322 1.0536 1.8128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8011.72986437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.45562813
PAW double counting = 52926.53477062 -52569.61811107
entropy T*S EENTRO = 0.02934536
eigenvalues EBANDS = -1963.83870252
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.67154527 eV
energy without entropy = -650.70089063 energy(sigma->0) = -650.68132706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.8470437E-02 (-0.1956924E-02)
number of electron 385.9999988 magnetization
augmentation part 18.9242207 magnetization
Broyden mixing:
rms(total) = 0.25758E-01 rms(broyden)= 0.25747E-01
rms(prec ) = 0.32580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4444
2.2552 2.2552 1.0552 1.0552 1.0229 1.0229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8015.71831777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.68909405
PAW double counting = 52800.43714414 -52443.48998452
entropy T*S EENTRO = 0.02953197
eigenvalues EBANDS = -1960.12287215
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68001571 eV
energy without entropy = -650.70954767 energy(sigma->0) = -650.68985970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5040
total energy-change (2. order) :-0.1694235E-02 (-0.3008917E-03)
number of electron 385.9999988 magnetization
augmentation part 18.9224643 magnetization
Broyden mixing:
rms(total) = 0.10595E-01 rms(broyden)= 0.10591E-01
rms(prec ) = 0.15001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4756
2.6295 2.4085 1.0618 1.0612 1.0612 1.0536 1.0536
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8017.71050971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.80230058
PAW double counting = 52750.65893825 -52393.70404115
entropy T*S EENTRO = 0.02917765
eigenvalues EBANDS = -1958.25296415
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68170994 eV
energy without entropy = -650.71088759 energy(sigma->0) = -650.69143583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.5495214E-03 (-0.1426936E-03)
number of electron 385.9999988 magnetization
augmentation part 18.9224812 magnetization
Broyden mixing:
rms(total) = 0.46065E-02 rms(broyden)= 0.46020E-02
rms(prec ) = 0.72182E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
2.6131 2.3927 1.3311 1.0816 1.0816 0.9414 1.0383 1.0383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8019.00700155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.87374061
PAW double counting = 52712.86285162 -52355.89646541
entropy T*S EENTRO = 0.02850653
eigenvalues EBANDS = -1957.03927984
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68225946 eV
energy without entropy = -650.71076599 energy(sigma->0) = -650.69176164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.1610308E-04 (-0.2433780E-04)
number of electron 385.9999988 magnetization
augmentation part 18.9226657 magnetization
Broyden mixing:
rms(total) = 0.32651E-02 rms(broyden)= 0.32628E-02
rms(prec ) = 0.60203E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4219
2.5942 2.4400 1.6902 1.0474 1.0474 1.0125 1.0125 1.0738 0.8789
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8019.23208551
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.88384667
PAW double counting = 52712.44786164 -52355.48046894
entropy T*S EENTRO = 0.02760412
eigenvalues EBANDS = -1956.82438994
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68224336 eV
energy without entropy = -650.70984748 energy(sigma->0) = -650.69144473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7326917E-04 (-0.9246630E-05)
number of electron 385.9999988 magnetization
augmentation part 18.9225763 magnetization
Broyden mixing:
rms(total) = 0.27995E-02 rms(broyden)= 0.27966E-02
rms(prec ) = 0.62327E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3926
2.6227 2.4792 1.6776 1.0079 1.0079 0.8843 1.0429 1.0429 1.0802 1.0802
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8019.44086564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.89280119
PAW double counting = 52712.17976282 -52355.21138016
entropy T*S EENTRO = 0.02644581
eigenvalues EBANDS = -1956.62432270
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68217009 eV
energy without entropy = -650.70861590 energy(sigma->0) = -650.69098536
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4208
total energy-change (2. order) : 0.1934448E-05 (-0.5004286E-05)
number of electron 385.9999988 magnetization
augmentation part 18.9225763 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 492.47107847
Ewald energy TEWEN = -12128.51765525
-Hartree energ DENC = -8019.44585799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 1048.89292378
PAW double counting = 52712.14586242 -52355.17741998
entropy T*S EENTRO = 0.02635632
eigenvalues EBANDS = -1956.61942130
atomic energy EATOM = 19555.54196537
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -650.68216816 eV
energy without entropy = -650.70852447 energy(sigma->0) = -650.69095359
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8443 2 -85.3792 3 -86.7822 4 -86.0594 5 -86.2733
6 -85.8459 7 -85.9926 8 -86.6878 9 -86.4610 10 -86.5573
11 -86.3954 12 -86.3099 13 -86.6799 14 -86.0459 15 -86.6265
16 -86.2664 17 -86.4124 18 -86.8273 19 -85.9893 20 -86.3419
21 -86.3424 22 -86.9414 23 -86.9826 24 -86.5901 25 -85.7961
26 -72.5042 27 -72.2965 28 -72.9578 29 -72.9197 30 -72.4192
31 -72.5844 32 -72.6230 33 -72.6618 34 -72.4340 35 -72.5669
36 -72.4930 37 -72.5090 38 -72.6555 39 -72.8585 40 -72.3883
41 -72.5447 42 -72.2409 43 -72.6082 44 -72.4766 45 -72.7747
46 -72.8176 47 -72.6852 48 -72.8887 49 -72.5115 50 -72.2387
51 -72.7625 52 -72.8339 53 -72.7298 54 -72.7609 55 -72.7123
56 -72.8712 57 -49.9393 58 -50.2380 59 -50.7716 60 -50.2367
61 -49.8970 62 -50.2196 63 -50.0161 64 -64.7423 65 -64.5745
66 -64.8689 67 -64.4665 68 -65.0302 69 -64.5565 70 -64.9969
71 -65.4265 72 -29.4391 73 -35.6030 74 -35.7315 75 -35.7648
76 -35.9379 77 -35.3059 78 -36.2399 79 -34.1546 80 -34.7077
81 -33.7989 82 -34.3795 83 -34.1708 84 -34.1946 85 -34.2801
86 -34.1503 87 -34.2202 88 -34.3791 89 -34.4415 90 -34.2579
91 -34.1196 92 -32.5266 93 -32.5845 94 -32.8172 95 -32.9456
96 -32.6741 97 -32.5359 98 -33.1269 99 -40.1776 100 -36.1795
101 -37.1944
E-fermi : 2.7733 XC(G=0): -9.1489 alpha+bet :-10.1318
Fermi energy: 2.7733244736
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1630 2.00000
2 -17.9858 2.00000
3 -17.7746 2.00000
4 -17.6778 2.00000
5 -17.5489 2.00000
6 -17.4773 2.00000
7 -17.4194 2.00000
8 -17.3602 2.00000
9 -17.2500 2.00000
10 -17.1437 2.00000
11 -17.0371 2.00000
12 -17.0250 2.00000
13 -16.9691 2.00000
14 -16.8285 2.00000
15 -16.7861 2.00000
16 -16.7363 2.00000
17 -16.6499 2.00000
18 -16.6025 2.00000
19 -16.5199 2.00000
20 -16.5001 2.00000
21 -16.4471 2.00000
22 -16.3920 2.00000
23 -16.3565 2.00000
24 -16.3420 2.00000
25 -16.3251 2.00000
26 -16.2836 2.00000
27 -16.2658 2.00000
28 -16.2078 2.00000
29 -16.0279 2.00000
30 -15.9371 2.00000
31 -15.6976 2.00000
32 -14.7808 2.00000
33 -14.1994 2.00000
34 -13.6038 2.00000
35 -13.5385 2.00000
36 -13.1028 2.00000
37 -12.8229 2.00000
38 -12.4369 2.00000
39 -12.3117 2.00000
40 -11.6461 2.00000
41 -9.8998 2.00000
42 -9.7781 2.00000
43 -9.4569 2.00000
44 -9.2952 2.00000
45 -9.1779 2.00000
46 -8.5737 2.00000
47 -7.4858 2.00000
48 -7.3677 2.00000
49 -6.9509 2.00000
50 -6.8838 2.00000
51 -6.8799 2.00000
52 -6.7524 2.00000
53 -6.5503 2.00000
54 -6.4322 2.00000
55 -6.3476 2.00000
56 -6.1344 2.00000
57 -6.0433 2.00000
58 -5.9389 2.00000
59 -5.8937 2.00000
60 -5.8239 2.00000
61 -5.6102 2.00000
62 -5.4137 2.00000
63 -5.3506 2.00000
64 -5.3160 2.00000
65 -5.0853 2.00000
66 -5.0465 2.00000
67 -4.8608 2.00000
68 -4.7740 2.00000
69 -4.7454 2.00000
70 -4.6588 2.00000
71 -4.5650 2.00000
72 -4.4576 2.00000
73 -4.3862 2.00000
74 -4.1997 2.00000
75 -4.1730 2.00000
76 -4.0560 2.00000
77 -4.0127 2.00000
78 -3.9878 2.00000
79 -3.9381 2.00000
80 -3.8411 2.00000
81 -3.8117 2.00000
82 -3.7349 2.00000
83 -3.6430 2.00000
84 -3.6427 2.00000
85 -3.5574 2.00000
86 -3.4670 2.00000
87 -3.4091 2.00000
88 -3.3500 2.00000
89 -3.2755 2.00000
90 -3.2369 2.00000
91 -3.1716 2.00000
92 -3.1332 2.00000
93 -3.0849 2.00000
94 -3.0446 2.00000
95 -2.9887 2.00000
96 -2.9317 2.00000
97 -2.8890 2.00000
98 -2.8008 2.00000
99 -2.6866 2.00000
100 -2.6685 2.00000
101 -2.5769 2.00000
102 -2.4911 2.00000
103 -2.4504 2.00000
104 -2.3727 2.00000
105 -2.3637 2.00000
106 -2.2994 2.00000
107 -2.2122 2.00000
108 -2.1394 2.00000
109 -2.0855 2.00000
110 -2.0523 2.00000
111 -1.9917 2.00000
112 -1.9178 2.00000
113 -1.8884 2.00000
114 -1.8269 2.00000
115 -1.7793 2.00000
116 -1.7625 2.00000
117 -1.6580 2.00000
118 -1.6342 2.00000
119 -1.5804 2.00000
120 -1.5290 2.00000
121 -1.4703 2.00000
122 -1.4092 2.00000
123 -1.3650 2.00000
124 -1.3440 2.00000
125 -1.3151 2.00000
126 -1.2484 2.00000
127 -1.2249 2.00000
128 -1.1718 2.00000
129 -1.1426 2.00000
130 -1.0595 2.00000
131 -1.0266 2.00000
132 -1.0017 2.00000
133 -0.9182 2.00000
134 -0.9135 2.00000
135 -0.8622 2.00000
136 -0.8193 2.00000
137 -0.7835 2.00000
138 -0.7420 2.00000
139 -0.6801 2.00000
140 -0.6640 2.00000
141 -0.6270 2.00000
142 -0.5798 2.00000
143 -0.5500 2.00000
144 -0.4750 2.00000
145 -0.4513 2.00000
146 -0.4363 2.00000
147 -0.3986 2.00000
148 -0.3692 2.00000
149 -0.3236 2.00000
150 -0.3017 2.00000
151 -0.2771 2.00000
152 -0.2395 2.00000
153 -0.1768 2.00000
154 -0.1694 2.00000
155 -0.1419 2.00000
156 -0.1157 2.00000
157 -0.0467 2.00000
158 -0.0009 2.00000
159 0.0124 2.00000
160 0.0339 2.00000
161 0.0956 2.00000
162 0.1160 2.00000
163 0.1801 2.00000
164 0.2488 2.00000
165 0.3397 2.00000
166 0.3688 2.00000
167 0.4045 2.00000
168 0.4534 2.00000
169 0.4853 2.00000
170 0.5069 2.00000
171 0.5265 2.00000
172 0.6061 2.00000
173 0.6220 2.00000
174 0.6882 2.00000
175 0.7515 2.00000
176 0.7751 2.00000
177 0.8212 2.00000
178 0.9120 2.00000
179 0.9851 2.00000
180 1.0114 2.00000
181 1.0292 2.00000
182 1.1205 2.00000
183 1.2546 2.00000
184 1.3092 2.00000
185 1.4244 2.00000
186 1.5820 2.00000
187 1.7527 2.00000
188 1.9249 2.00000
189 2.0509 2.00000
190 2.1877 2.00028
191 2.3228 2.00650
192 2.4760 2.05649
193 2.6239 1.95046
194 6.3982 -0.00000
195 6.4418 -0.00000
196 6.7652 -0.00000
197 7.0373 -0.00000
198 7.1832 -0.00000
199 7.3955 -0.00000
200 7.4567 -0.00000
201 7.6796 -0.00000
202 7.8474 -0.00000
203 7.9405 -0.00000
204 8.1096 0.00000
205 8.1150 0.00000
206 8.1562 0.00000
207 8.3353 0.00000
208 8.3835 0.00000
209 8.4181 0.00000
210 8.5984 0.00000
211 8.6031 0.00000
212 8.6346 0.00000
213 8.7346 0.00000
214 8.8806 0.00000
215 8.9365 0.00000
216 8.9886 0.00000
217 9.0732 0.00000
218 9.1400 0.00000
219 9.1951 0.00000
220 9.2461 0.00000
221 9.3212 0.00000
222 9.3516 0.00000
223 9.4039 0.00000
224 9.5154 0.00000
225 9.5429 0.00000
226 9.6076 0.00000
227 9.6732 0.00000
228 9.6784 0.00000
229 9.7411 0.00000
230 9.7917 0.00000
231 9.8517 0.00000
232 9.9046 0.00000
233 9.9900 0.00000
234 10.0277 0.00000
235 10.0736 0.00000
236 10.1022 0.00000
237 10.2402 0.00000
238 10.2458 0.00000
239 10.3395 0.00000
240 10.3699 0.00000
241 10.3953 0.00000
242 10.4529 0.00000
243 10.4812 0.00000
244 10.5505 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1503 2.00000
2 -17.9875 2.00000
3 -17.8221 2.00000
4 -17.6683 2.00000
5 -17.5269 2.00000
6 -17.4795 2.00000
7 -17.3983 2.00000
8 -17.3183 2.00000
9 -17.2666 2.00000
10 -17.1953 2.00000
11 -17.0642 2.00000
12 -16.9922 2.00000
13 -16.9623 2.00000
14 -16.8442 2.00000
15 -16.7645 2.00000
16 -16.7435 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.701 26.093 -0.005 0.014 0.004 -0.009 0.027 0.008
26.093 36.412 -0.006 0.020 0.006 -0.012 0.037 0.011
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0.008 0.011 0.003 0.002 7.859 0.005 0.003 14.660
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 492.47108 492.47108 492.47108
Ewald -4193.62697 -4275.17924 -3659.81966 409.50559 -250.76053 242.05974
Hartree 2608.77577 2500.19882 2911.02859 -22.27826 -143.62301 91.71251
E(xc) -1667.58004 -1667.42509 -1667.38036 0.61142 -0.57902 0.62800
Local -3720.24395 -3504.88418 -4506.23436 -331.46604 382.06483 -308.00779
n-local -129.20426 -121.59626 -123.12725 16.89218 1.35111 -4.41680
augment 94.37101 91.56979 90.01765 -4.07009 -0.56654 -0.73008
Kinetic 6556.43217 6493.91408 6463.48870 -87.75977 11.04213 -15.39868
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 41.3948026 9.0690027 0.4443838 -18.5649695 -1.0710354 5.8468948
in kB 63.2375847 13.8544404 0.6788716 -28.3611410 -1.6361883 8.9321239
external PRESSURE = 25.9236323 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.101E+02 0.992E+01 -.539E+02 -.132E+02 -.119E+02 0.603E+02 0.310E+01 0.207E+01 -.612E+01 -.416E-02 0.619E-02 0.101E-01
-.168E+02 -.477E+02 0.262E+02 0.154E+02 0.542E+02 -.326E+02 0.481E+00 -.395E+01 0.523E+01 -.736E-03 0.165E-01 -.160E-01
0.278E+02 -.414E+02 -.183E+01 -.307E+02 0.475E+02 0.350E+01 0.298E+01 -.603E+01 -.164E+01 0.747E-03 0.718E-02 0.345E-02
0.251E+02 -.449E+02 -.383E+02 -.266E+02 0.499E+02 0.424E+02 0.187E+01 -.470E+01 -.476E+01 0.827E-03 0.359E-02 0.302E-02
-.648E+01 0.243E+02 0.373E+02 0.606E+01 -.264E+02 -.422E+02 0.404E+00 0.215E+01 0.489E+01 -.169E-02 -.863E-02 -.652E-02
0.155E+02 -.317E+02 -.295E+02 -.191E+02 0.342E+02 0.321E+02 0.367E+01 -.253E+01 -.239E+01 0.279E-02 -.780E-03 0.118E-01
0.201E+02 -.382E+02 0.334E+02 -.217E+02 0.421E+02 -.368E+02 0.167E+01 -.396E+01 0.344E+01 0.235E-02 0.481E-02 -.555E-02
0.279E+02 -.993E+01 0.262E+02 -.320E+02 0.126E+02 -.286E+02 0.413E+01 -.268E+01 0.241E+01 0.109E-02 0.301E-02 -.239E-02
-.144E+02 0.112E+01 -.381E+02 0.167E+02 -.169E+01 0.430E+02 -.236E+01 0.566E+00 -.485E+01 -.231E-03 -.734E-02 0.227E-02
-.788E+01 0.382E+02 0.587E+01 0.999E+01 -.433E+02 -.658E+01 -.213E+01 0.510E+01 0.692E+00 0.299E-02 0.698E-02 -.349E-02
-.385E+02 -.127E+02 0.611E+01 0.432E+02 0.155E+02 -.604E+01 -.470E+01 -.285E+01 -.525E-01 0.245E-02 -.679E-02 -.121E-01
-.249E+02 -.244E+02 -.137E+02 0.290E+02 0.263E+02 0.166E+02 -.421E+01 -.182E+01 -.280E+01 0.368E-02 -.605E-04 0.771E-02
0.445E+02 0.139E+01 -.284E+02 -.491E+02 -.323E+01 0.314E+02 0.451E+01 0.178E+01 -.293E+01 0.594E-02 0.829E-02 -.294E-02
0.164E+02 0.313E+02 -.165E+02 -.186E+02 -.358E+02 0.190E+02 0.220E+01 0.444E+01 -.241E+01 0.246E-02 -.496E-02 -.489E-02
0.198E+02 -.515E+02 -.391E+01 -.205E+02 0.549E+02 0.401E+01 0.108E+01 -.573E+01 -.590E-01 -.124E-02 -.189E-02 0.670E-02
-.158E+01 -.457E+02 -.645E+00 -.627E-01 0.508E+02 0.540E+00 0.165E+01 -.505E+01 0.131E+00 -.283E-03 -.324E-02 0.587E-02
0.306E+02 0.179E+02 0.279E+02 -.352E+02 -.181E+02 -.306E+02 0.464E+01 0.170E+00 0.268E+01 -.701E-03 0.252E-02 -.567E-02
0.269E+02 -.495E+01 0.577E+01 -.283E+02 0.781E+01 -.599E+01 0.139E+01 -.295E+01 0.447E+00 -.992E-03 -.110E-01 -.531E-02
0.749E+01 0.408E+01 0.135E+02 -.758E+01 -.423E+01 -.164E+02 0.842E-01 0.150E+00 0.292E+01 -.122E-02 -.216E-02 0.888E-02
-.501E+00 0.893E+01 -.900E+01 0.200E+01 -.118E+02 0.963E+01 -.138E+01 0.285E+01 -.603E+00 0.585E-04 -.276E-02 0.282E-02
0.178E+02 0.175E+02 -.111E+01 -.195E+02 -.203E+02 0.975E+00 0.171E+01 0.280E+01 0.187E+00 0.227E-02 -.548E-02 0.573E-03
-.216E+01 -.241E+02 -.184E+02 0.305E+01 0.269E+02 0.196E+02 -.775E+00 -.274E+01 -.111E+01 0.738E-02 0.100E-01 0.502E-02
0.944E+01 0.417E+01 -.234E+02 -.107E+02 -.300E+01 0.261E+02 0.129E+01 -.116E+01 -.275E+01 0.974E-03 -.620E-02 0.454E-02
0.198E+02 -.189E+02 -.176E+02 -.216E+02 0.214E+02 0.184E+02 0.178E+01 -.243E+01 -.775E+00 0.510E-02 0.362E-02 0.339E-02
-.271E+02 0.207E+00 -.423E+02 0.364E+02 -.505E+00 0.483E+02 -.210E+01 0.178E+01 -.523E+01 -.911E-03 -.408E-03 0.162E-01
0.194E+02 -.643E+01 0.515E+02 -.208E+02 0.676E+01 -.554E+02 0.156E+01 0.687E-01 0.554E+01 0.141E-02 0.327E-02 0.566E-02
-.920E+01 -.154E+00 0.469E+02 0.123E+02 0.227E+00 -.533E+02 -.108E+01 0.146E+01 0.568E+01 -.296E-02 0.657E-02 0.567E-02
-----------------------------------------------------------------------------------------------
0.794E+02 -.105E+03 -.249E+02 -.675E-13 0.553E-13 0.178E-12 -.793E+02 0.105E+03 0.249E+02 -.124E+00 0.998E-02 -.281E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85785 6.83841 9.15230 -1.079884 -0.803925 0.549249
8.00086 5.94906 7.11795 -0.058758 -0.034517 0.036326
3.82334 4.38799 0.55508 0.035280 1.454728 -1.015977
2.35974 7.62929 2.36985 -0.311189 0.056238 -0.404415
7.05028 8.26936 0.34935 0.160545 0.115529 -0.104359
5.70918 5.77819 7.31239 -0.166060 -0.440593 -0.349626
2.46440 1.25946 4.83387 -2.107120 -2.444206 2.618215
5.67080 4.33649 2.94340 -0.936383 0.989013 1.959778
5.43303 0.96034 9.51698 0.079030 -0.123798 -0.325869
0.47080 4.99596 5.24982 -1.515290 0.304920 1.485524
4.50810 0.29430 6.89888 -0.150077 0.067890 0.097837
2.23260 2.32726 9.81605 -0.283805 -0.320599 -0.329357
9.91279 1.56770 8.79655 0.168002 -0.066270 0.031256
8.64019 8.87369 4.03900 0.036046 -0.126319 0.100891
5.87549 1.51016 2.10047 -10.978804 -0.662226 -0.569760
9.99172 6.98452 0.40274 0.440309 0.081691 -0.311559
8.88099 3.85114 7.26846 0.066066 0.073795 -0.100105
6.10549 2.77395 7.25358 -0.172279 0.345784 -0.228966
1.72581 0.69454 2.00871 -0.244315 -0.183022 -0.468802
5.63106 8.13757 5.44395 0.038464 -0.198245 0.346996
0.23927 9.91688 6.27500 0.434461 -0.686774 0.577428
5.02339 8.82830 2.61484 -0.017770 -0.217218 -0.115361
0.31204 7.25822 7.53310 0.666202 0.929069 0.001578
8.54869 5.86045 2.93166 0.158786 0.075988 0.062496
8.90668 1.46558 1.66465 3.342050 -0.781784 -0.499729
6.39666 6.92872 9.80021 -0.082470 0.001412 0.040151
3.70290 5.95083 10.04098 1.251747 -1.005218 0.011913
5.27407 4.36332 1.32279 -0.113737 0.057835 0.331844
2.72573 0.76168 3.29380 0.237255 -0.208964 -0.362727
2.39710 0.97039 0.55977 0.065765 0.114239 0.187481
3.60770 3.20708 9.53348 0.136224 0.496242 0.223123
5.27540 4.17880 7.12448 0.084913 -0.022705 0.137314
6.29202 8.18545 1.81792 -0.106171 0.019004 0.126835
5.42059 6.60014 5.91876 -0.120353 0.052870 -0.234431
4.18702 0.58257 8.48487 0.117850 0.083191 0.124176
4.84865 1.38904 0.81651 -0.415787 0.190692 0.281169
8.64153 7.46246 3.23175 -0.034929 0.024419 -0.005382
6.20179 2.27246 8.80365 -0.002165 -0.101910 0.168860
5.46011 1.54696 6.38501 0.108202 -0.126501 0.036852
0.58347 6.70095 9.06744 -0.275321 0.212066 -0.285989
1.37045 1.78621 8.51831 0.052118 0.199533 0.150731
1.13096 8.75339 7.26114 -1.644347 -0.518846 -0.447633
8.81135 7.35275 7.50363 0.084686 0.238399 0.008904
1.17012 7.38872 1.26776 -0.004427 0.028628 0.330567
7.59008 3.03693 6.61894 0.031638 -0.088711 0.015683
9.26345 3.08633 8.66694 -0.000326 -0.077741 0.079616
7.04816 5.22727 3.16348 -0.478704 -0.174835 -0.045102
4.73427 8.14865 4.07231 -0.069313 -0.084687 -0.141953
5.15132 8.95645 6.80315 0.051606 -0.018703 -0.026021
9.91287 8.84601 5.11344 -0.021803 0.064758 -0.180511
3.59894 8.61723 1.81135 0.121782 0.020003 0.050108
5.56306 0.15907 2.95464 -0.042923 0.227781 0.216272
0.71323 6.19783 6.33949 -0.086907 0.483219 0.565294
10.09924 3.70776 6.14807 -0.346348 -0.106308 0.331262
9.63465 5.19860 3.98224 -0.485680 0.090328 -0.416446
9.66218 1.04765 0.19706 0.319487 0.025530 -0.074881
6.65688 9.74196 9.45919 -0.014149 -0.034012 -0.056728
8.83507 0.37299 3.16948 0.204192 -0.021700 0.094686
1.36566 3.65360 0.61725 -0.095495 0.043493 -0.126807
9.18080 0.44428 7.50667 0.190805 -0.230050 0.105514
7.22451 8.98816 5.21085 -0.000330 0.053242 -0.074705
7.30232 1.71801 1.19262 1.222099 -2.848096 0.409305
9.01150 5.59275 1.14538 -0.053938 -0.030934 0.070959
8.79061 8.22675 0.33974 -0.114541 0.001145 0.050686
3.26954 0.14575 5.80833 -0.241316 -0.461847 -0.120960
1.89458 4.69776 4.55838 -0.868539 1.425495 -3.300210
4.36414 4.84048 4.12559 -0.787638 0.150025 -1.813087
5.85806 2.67555 3.32175 -0.465042 0.166214 0.135904
0.85742 1.12428 5.40313 -0.313694 -0.651087 0.094944
3.14153 2.73339 4.96265 1.396921 -1.872782 -1.214486
2.45376 4.04302 1.54054 0.035854 -0.060875 -0.082347
3.09131 4.02943 4.50908 4.131169 2.972736 0.460438
9.16343 9.17225 0.20166 0.012086 -0.001102 -0.006015
2.83299 9.38048 5.84035 0.107970 -0.032243 0.056653
5.40032 2.38557 4.18848 -0.000975 0.070933 0.248551
7.18978 2.37251 0.41225 -0.898418 2.558705 -1.192115
0.41058 2.01556 5.65687 0.070056 0.053464 0.039321
2.16225 4.72174 2.24308 0.334724 0.282004 -0.641255
6.57661 9.29960 8.45246 -0.020641 -0.015774 -0.028494
8.00373 0.93789 3.64735 0.042692 -0.023202 0.268552
1.04170 4.46044 10.09655 0.096282 0.008841 0.044413
8.35679 0.98658 7.02671 0.042321 -0.039715 -0.075500
7.69329 8.87577 6.19910 -0.008682 -0.014612 -0.003706
9.43296 4.59617 1.02406 -0.016447 0.005737 -0.019181
7.59588 0.14015 9.46275 0.001182 -0.019243 0.006280
9.70509 0.74466 3.74359 -0.033744 0.018508 0.120709
0.49696 3.31911 1.18163 0.008941 -0.042127 0.031765
8.74928 9.72394 7.99646 -0.019493 -0.009393 0.035962
4.15219 5.90818 4.10325 0.435970 -2.289981 0.051115
6.87204 10.03352 5.18487 0.006801 0.014981 0.032191
8.05346 5.57909 0.59584 0.008805 -0.008957 -0.011217
4.25259 8.17880 8.98536 -0.018457 -0.097173 0.220447
8.01036 5.87949 5.62315 -0.005193 0.003302 0.006102
2.96281 6.32175 2.62881 0.119306 -0.061497 0.027025
1.02326 9.56427 1.96094 0.015953 0.016597 0.050165
9.36145 2.79157 2.14845 0.123537 0.050922 0.113596
1.78888 8.18207 3.61678 0.036815 0.000476 0.025332
0.76420 1.77016 2.30447 0.021054 0.045153 0.053233
7.15495 1.46291 2.24205 7.264897 1.485878 0.716875
1.63416 4.69675 3.52056 0.138953 0.401651 1.662129
3.28041 2.35777 3.97042 1.972279 1.536731 -0.706802
-----------------------------------------------------------------------------------
total drift: -0.020617 -0.011936 -0.003093
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -650.6821681561 eV
energy without entropy= -650.7085244728 energy(sigma->0) = -650.69095359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.4928281E+01 (-0.6853707E+02)
number of electron 386.0000124 magnetization
augmentation part 19.0711377 magnetization
free energy = -0.645753888692E+03 energy without entropy= -0.645765501662E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.2521401E+01 (-0.3469432E+01)
number of electron 386.0000119 magnetization
augmentation part 19.1425887 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8147
0.8147
free energy = -0.648275290096E+03 energy without entropy= -0.648286891933E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.5519082E+00 (-0.1373692E+00)
number of electron 386.0000119 magnetization
augmentation part 19.0818386 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2946
1.2946 1.2946
free energy = -0.647723381936E+03 energy without entropy= -0.647734982018E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1807991E+00 (-0.8723863E-01)
number of electron 386.0000119 magnetization
augmentation part 19.0375348 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2844
1.7328 1.2483 0.8721
free energy = -0.647542582807E+03 energy without entropy= -0.647554183364E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5304
total energy-change (2. order) : 0.1586095E-01 (-0.1440078E-01)
number of electron 386.0000119 magnetization
augmentation part 19.0410152 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
2.3064 1.0345 1.0345 1.0268
free energy = -0.647526721852E+03 energy without entropy= -0.647538322401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3973261E-03 (-0.4578118E-02)
number of electron 386.0000119 magnetization
augmentation part 19.0411941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
2.3718 1.0102 1.0102 1.1403 1.1403
free energy = -0.647526324526E+03 energy without entropy= -0.647537925147E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) : 0.1755172E-02 (-0.7838768E-03)
number of electron 386.0000119 magnetization
augmentation part 19.0412487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
2.3690 1.3314 1.3314 1.0866 1.0866 0.7691
free energy = -0.647524569354E+03 energy without entropy= -0.647536170060E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.7128248E-03 (-0.2805067E-03)
number of electron 386.0000119 magnetization
augmentation part 19.0398526 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
2.7731 2.0778 1.0071 1.0071 1.1674 0.8952 0.8952
free energy = -0.647523856529E+03 energy without entropy= -0.647535457198E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5352
total energy-change (2. order) : 0.4357936E-03 (-0.1133579E-03)
number of electron 386.0000119 magnetization
augmentation part 19.0398165 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
2.9269 2.0579 1.3709 1.0715 1.0715 1.0006 1.0006 0.8569
free energy = -0.647523420735E+03 energy without entropy= -0.647535021373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.2446138E-04 (-0.1012345E-03)
number of electron 386.0000119 magnetization
augmentation part 19.0410553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3491
2.9706 2.1616 1.3789 1.0237 1.0237 0.9685 0.9685 0.8233 0.8233
free energy = -0.647523445197E+03 energy without entropy= -0.647535045841E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.2417903E-04 (-0.1235955E-04)
number of electron 386.0000119 magnetization
augmentation part 19.0407109 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4290
3.1467 2.2885 1.7594 0.8364 1.0652 1.0000 1.0589 1.0589 1.0379 1.0379
free energy = -0.647523421018E+03 energy without entropy= -0.647535021666E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 2( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.8962146E-05 (-0.4769482E-05)
number of electron 386.0000119 magnetization
augmentation part 19.0407109 magnetization
free energy = -0.647523412056E+03 energy without entropy= -0.647535012707E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.2009 2 -85.6615 3 -86.5619 4 -86.0580 5 -86.1612
6 -86.2467 7 -85.8441 8 -86.5693 9 -86.8530 10 -86.8195
11 -86.8023 12 -86.4293 13 -86.7656 14 -85.7655 15 -86.3066
16 -86.3491 17 -86.6559 18 -87.0476 19 -85.8435 20 -86.4380
21 -86.6849 22 -86.7385 23 -87.1918 24 -86.3861 25 -84.9961
26 -72.3745 27 -73.2766 28 -72.3122 29 -72.2396 30 -72.6392
31 -72.5045 32 -73.1740 33 -72.4866 34 -72.8591 35 -72.9544
36 -73.7677 37 -72.3513 38 -72.6103 39 -72.9347 40 -72.6964
41 -72.8813 42 -73.1713 43 -72.5745 44 -72.7248 45 -72.9593
46 -72.8052 47 -72.5203 48 -72.7413 49 -72.7200 50 -72.2010
51 -72.7575 52 -72.5562 53 -73.1020 54 -73.3949 55 -72.5273
56 -72.8171 57 -49.8324 58 -49.6142 59 -50.5980 60 -50.3318
61 -49.8174 62 -48.0690 63 -49.8295 64 -64.6559 65 -65.0937
66 -64.1712 67 -65.4786 68 -64.5042 69 -65.1166 70 -64.0304
71 -65.0349 72 -29.6495 73 -35.4821 74 -36.5708 75 -35.2384
76 -32.1580 77 -35.7296 78 -35.8570 79 -34.0009 80 -33.8459
81 -33.8130 82 -34.3642 83 -34.0920 84 -33.9197 85 -34.0044
86 -33.7166 87 -33.9722 88 -34.4978 89 -36.7133 90 -34.1593
91 -33.8845 92 -32.7768 93 -32.8625 94 -32.6822 95 -32.9813
96 -31.9866 97 -32.4187 98 -33.2120 99 -34.5140 100 -39.3526
101 -35.8698
E-fermi : 4.5335 XC(G=0): -9.1502 alpha+bet :-10.1318
Fermi energy: 4.5335017731
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.9754 2.00000
2 -18.3090 2.00000
3 -18.1314 2.00000
4 -17.9431 2.00000
5 -17.9075 2.00000
6 -17.8393 2.00000
7 -17.7885 2.00000
8 -17.5948 2.00000
9 -17.4537 2.00000
10 -17.2541 2.00000
11 -17.1822 2.00000
12 -17.1146 2.00000
13 -17.0631 2.00000
14 -16.9270 2.00000
15 -16.8491 2.00000
16 -16.8140 2.00000
17 -16.7899 2.00000
18 -16.7076 2.00000
19 -16.6877 2.00000
20 -16.6289 2.00000
21 -16.5698 2.00000
22 -16.5513 2.00000
23 -16.5231 2.00000
24 -16.4562 2.00000
25 -16.4309 2.00000
26 -16.4023 2.00000
27 -16.2707 2.00000
28 -16.2427 2.00000
29 -16.0917 2.00000
30 -16.0481 2.00000
31 -15.9635 2.00000
32 -14.5212 2.00000
33 -14.1454 2.00000
34 -13.8326 2.00000
35 -13.1858 2.00000
36 -13.1370 2.00000
37 -12.7249 2.00000
38 -12.6409 2.00000
39 -12.2880 2.00000
40 -9.8692 2.00000
41 -9.8109 2.00000
42 -9.3922 2.00000
43 -9.2802 2.00000
44 -9.1223 2.00000
45 -8.3724 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4271.73105 -4248.31273 -3542.44695 495.40328 -324.77235 297.30459
Hartree 2605.54861 2520.22862 2951.83667 24.92513 -165.01932 109.44930
E(xc) -1668.29588 -1668.88853 -1669.04126 0.71267 -0.35395 0.34955
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n-local -139.73446 -119.90819 -119.43552 16.62350 -4.52023 2.35668
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Kinetic 6564.32069 6494.54826 6473.11988 -90.85054 12.98580 -22.31973
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 28.0721325 14.1774144 36.5468592 -15.6453969 -1.7834842 12.2305027
in kB 42.8849456 21.6584060 55.8315287 -23.9009984 -2.7245747 18.6841681
external PRESSURE = 40.1249601 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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0.242E+02 -.259E+00 0.680E+02 -.319E+02 -.138E+01 -.954E+02 0.347E+01 0.844E+00 0.125E+02 0.268E-03 0.331E-03 0.722E-03
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-----------------------------------------------------------------------------------------------
0.824E+02 -.130E+03 -.807E+02 -.416E-12 0.175E-12 0.348E-12 -.824E+02 0.130E+03 0.807E+02 0.942E-02 0.317E-02 0.273E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.80576 6.79962 9.17879 1.587550 0.749749 -0.607832
7.99802 5.94739 7.11970 0.334143 0.587055 0.199414
3.82505 4.45817 0.50607 0.210720 -2.754029 2.178153
2.34473 7.63200 2.35034 0.631077 0.054542 0.802409
7.05802 8.27493 0.34431 -0.285286 0.197935 0.327812
5.70117 5.75693 7.29552 -0.160128 0.554143 0.240388
2.36274 1.14155 4.96018 3.306134 4.113094 -4.331934
5.62563 4.38420 3.03794 1.338465 -1.633118 -2.102347
5.43684 0.95437 9.50126 1.334935 0.275751 0.380054
0.39769 5.01067 5.32148 2.262106 0.407405 -3.018342
4.50086 0.29758 6.90360 0.373553 0.012457 -0.237147
2.21891 2.31179 9.80016 0.695211 1.161452 0.751461
9.92090 1.56450 8.79805 -0.475291 0.018247 0.285281
8.64192 8.86759 4.04387 -0.026616 0.572364 -0.509620
5.34585 1.47821 2.07298 12.645841 2.704049 16.315458
10.01296 6.98846 0.38771 -0.724124 -0.079747 0.335720
8.88418 3.85470 7.26363 -0.764096 -0.442829 1.140156
6.09718 2.79063 7.24253 0.286393 -1.094234 0.487576
1.71403 0.68571 1.98610 0.218689 -0.120152 1.279698
5.63292 8.12801 5.46069 0.115704 0.704906 -0.955187
0.26023 9.88375 6.30286 -1.618029 -0.154037 -0.464196
5.02253 8.81782 2.60927 0.322854 0.300649 0.519476
0.34418 7.30304 7.53318 -1.687735 -1.142652 0.512490
8.55635 5.86412 2.93467 -0.845692 0.000985 -0.426953
9.06791 1.42787 1.64054 -2.000267 0.135052 0.500902
6.39268 6.92879 9.80214 -0.866565 -0.151703 -0.330663
3.76329 5.90234 10.04156 -0.335324 1.453165 -0.675109
5.26858 4.36611 1.33880 -0.826015 0.419719 0.947458
2.73717 0.75160 3.27630 -0.680977 -0.286862 0.602267
2.40027 0.97591 0.56881 0.394693 0.111394 -0.633760
3.61427 3.23102 9.54424 -0.326363 -0.128081 -0.244778
5.27950 4.17771 7.13111 -0.411647 0.064462 -0.235172
6.28690 8.18637 1.82404 0.188431 -0.124278 -0.297359
5.41479 6.60269 5.90745 -0.269127 -0.946574 0.127215
4.19271 0.58658 8.49086 -0.474713 -0.048867 -0.125439
4.82859 1.39824 0.83007 -8.429386 -1.152074 -16.600466
8.63984 7.46364 3.23149 -0.090187 -0.059576 0.002592
6.20169 2.26755 8.81179 -0.384045 0.228747 -0.695146
5.46533 1.54086 6.38679 -0.021547 -0.168229 0.230873
0.57019 6.71118 9.05364 0.296475 0.281147 -0.239469
1.37296 1.79583 8.52558 -0.037136 -0.204604 -0.829924
1.05164 8.72835 7.23954 0.575944 0.700547 0.087775
8.81543 7.36425 7.50406 0.180028 -0.160765 -0.101002
1.16991 7.39010 1.28371 -0.503842 -0.096846 -0.563603
7.59161 3.03265 6.61970 -0.042246 0.107781 0.017160
9.26343 3.08258 8.67078 0.073057 0.073540 -0.393222
7.02506 5.21884 3.16130 0.008937 0.480142 0.383841
4.73093 8.14457 4.06546 0.172453 -0.332019 0.600528
5.15381 8.95555 6.80190 -0.372200 0.292297 0.195842
9.91182 8.84913 5.10473 0.514167 0.083130 0.541127
3.60482 8.61819 1.81376 -0.294238 -0.138428 -0.354216
5.56099 0.17006 2.96507 -1.574053 -1.426656 0.422922
0.70904 6.22114 6.36676 0.145926 0.054389 0.386530
10.08253 3.70263 6.16405 0.173127 -0.569882 0.112544
9.61122 5.20295 3.96215 0.114908 -0.398027 1.217779
9.67759 1.04888 0.19344 2.386392 -0.630773 -2.455347
6.65620 9.74032 9.45645 -0.116816 -0.122213 -0.254096
8.84492 0.37194 3.17405 0.620109 -0.368967 0.844961
1.36105 3.65570 0.61114 0.241346 -0.337527 0.072434
9.19000 0.43318 7.51176 0.123791 0.137184 -0.095676
7.22449 8.99073 5.20725 -0.129228 -0.226693 0.250340
7.36128 1.58061 1.21237 -2.761322 1.235512 -2.974725
9.00890 5.59126 1.14881 0.233677 0.241660 -0.187872
8.78509 8.22681 0.34218 0.592460 -0.113741 -0.102808
3.25790 0.12347 5.80250 1.321417 -1.717033 1.861596
1.85268 4.76653 4.39917 5.091804 0.896222 16.597062
4.32614 4.84771 4.03812 3.201153 -0.427642 -1.224071
5.83563 2.68357 3.32831 -1.759475 -0.007839 -1.232914
0.84228 1.09287 5.40771 -3.538109 -0.099752 1.734720
3.20892 2.64304 4.90406 0.316611 2.516014 0.149978
2.45549 4.04009 1.53657 0.771811 0.114846 -1.031293
3.29060 4.17284 4.53129 -6.366647 -3.933214 2.200083
9.16402 9.17220 0.20137 -0.140349 -0.033210 0.073246
2.83820 9.37893 5.84309 -0.101391 -1.340783 0.205072
5.40028 2.38899 4.20047 -0.049748 -0.109201 0.614451
7.14644 2.49595 0.35474 0.966642 -1.564175 3.403471
0.41396 2.01813 5.65877 0.219912 -0.633511 -0.171504
2.17839 4.73535 2.21215 -0.013543 0.381037 -0.157606
6.57561 9.29884 8.45108 -0.087305 -0.131428 -0.180087
8.00579 0.93677 3.66030 0.294870 -0.215505 -0.178457
1.04634 4.46087 10.09869 -0.075655 0.156491 -0.144569
8.35883 0.98467 7.02306 0.411331 -0.246451 0.054953
7.69287 8.87506 6.19892 -0.029533 0.019197 -0.059004
9.43217 4.59645 1.02314 -0.070936 -0.050723 0.038662
7.59594 0.13923 9.46305 -0.166345 0.043117 0.139206
9.70346 0.74555 3.74942 0.068723 -0.098016 0.347382
0.49739 3.31708 1.18316 -0.050329 0.052336 0.006734
8.74833 9.72348 7.99819 -0.103304 -0.146444 0.171571
4.17322 5.79771 4.10571 -0.449855 3.024312 0.029664
6.87237 10.03424 5.18642 -0.017398 0.047546 -0.028523
8.05389 5.57866 0.59529 -0.000929 -0.012583 -0.006790
4.25170 8.17411 8.99599 -0.127907 -0.372932 0.250339
8.01011 5.87965 5.62344 0.002375 -0.008563 -0.006902
2.96857 6.31878 2.63011 0.001563 0.272577 -0.166740
1.02403 9.56507 1.96336 -0.181329 -0.232681 -0.104885
9.36741 2.79402 2.15393 0.310827 0.008776 0.040070
1.79066 8.18210 3.61800 0.082781 -0.053185 -0.149623
0.76522 1.77234 2.30704 -0.062030 -0.028942 -0.094279
7.50543 1.53459 2.27664 -1.692062 2.068376 1.138758
1.64086 4.71613 3.60074 -4.189335 -0.799220 -14.930413
3.37556 2.43191 3.93632 1.046637 -0.238283 -1.446583
-----------------------------------------------------------------------------------
total drift: -0.017914 -0.012618 -0.008445
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -647.5234120556 eV
energy without entropy= -647.5350127068 energy(sigma->0) = -647.52727894
d Force =-0.1262678E+01[-0.181E+02, 0.155E+02] d Energy =-0.3158756E+01 0.190E+01
d Force =-0.6252405E+02[-0.995E+02,-0.255E+02] d Ewald =-0.6613500E+02 0.361E+01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Steepest descent step on ions:
trial-energy change: 3.158756 1 .order 1.262678 -15.536540 18.061895
(g-gl).g = 0.155E+02 g.g = 0.155E+02 gl.gl = 0.000E+00
g(Force) = 0.155E+02 g(Stress)= 0.000E+00 ortho = 0.000E+00
gamma = 0.00000
trial = 1.00000
opt step = 0.38245 (harmonic = 0.46242) maximal distance =0.13403932
next E = -653.547057 (d E = -2.86489)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4096
total energy-change (2. order) :-0.5266831E+01 (-0.2668271E+02)
number of electron 386.0000023 magnetization
augmentation part 19.0170789 magnetization
free energy = -0.652790252321E+03 energy without entropy= -0.652801867403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.7836509E+00 (-0.1161145E+01)
number of electron 386.0000024 magnetization
augmentation part 18.9943607 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7529
0.7529
free energy = -0.653573903262E+03 energy without entropy= -0.653585515835E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1892252E+00 (-0.4853079E-01)
number of electron 386.0000024 magnetization
augmentation part 18.9890061 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2276
1.2276 1.2276
free energy = -0.653384678060E+03 energy without entropy= -0.653396287186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.6753271E-01 (-0.2497618E-01)
number of electron 386.0000023 magnetization
augmentation part 18.9815131 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3499
1.9709 0.9735 1.1054
free energy = -0.653317145349E+03 energy without entropy= -0.653328753042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1080591E-01 (-0.5364944E-02)
number of electron 386.0000024 magnetization
augmentation part 18.9814841 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4152
2.4599 0.9296 1.1357 1.1357
free energy = -0.653306339442E+03 energy without entropy= -0.653317947258E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) :-0.9086560E-03 (-0.2452286E-02)
number of electron 386.0000024 magnetization
augmentation part 18.9803851 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3702
2.4472 0.9826 0.9826 1.2194 1.2194
free energy = -0.653307248098E+03 energy without entropy= -0.653318856075E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.5957071E-03 (-0.2395037E-03)
number of electron 386.0000024 magnetization
augmentation part 18.9832376 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4261
2.6422 1.4001 1.4001 0.9348 1.0895 1.0895
free energy = -0.653306652391E+03 energy without entropy= -0.653318260490E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.2404604E-03 (-0.9198165E-04)
number of electron 386.0000024 magnetization
augmentation part 18.9831753 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4033
2.6705 1.8184 1.1432 1.0115 1.0115 1.0838 1.0838
free energy = -0.653306411931E+03 energy without entropy= -0.653318020133E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) : 0.6075178E-04 (-0.3580152E-04)
number of electron 386.0000024 magnetization
augmentation part 18.9825546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3992
2.7476 2.0444 1.0584 1.0584 1.2274 1.2274 0.9148 0.9148
free energy = -0.653306351179E+03 energy without entropy= -0.653317959410E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.9338037E-05 (-0.1428587E-04)
number of electron 386.0000024 magnetization
augmentation part 18.9825779 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
2.7342 2.2459 1.3021 1.3021 0.9244 1.0546 1.0546 1.0464 1.0464
free energy = -0.653306341841E+03 energy without entropy= -0.653317950089E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 3( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.9430358E-05 (-0.1848445E-05)
number of electron 386.0000024 magnetization
augmentation part 18.9825779 magnetization
free energy = -0.653306332410E+03 energy without entropy= -0.653317940679E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -86.0241 2 -85.5470 3 -86.6967 4 -86.0553 5 -86.2298
6 -86.0621 7 -85.8803 8 -86.6359 9 -86.6076 10 -86.6631
11 -86.5504 12 -86.3341 13 -86.7030 14 -85.9238 15 -86.2463
16 -86.2957 17 -86.5395 18 -86.9272 19 -85.8778 20 -86.3937
21 -86.4608 22 -86.8729 23 -87.0783 24 -86.5138 25 -85.4087
26 -72.4771 27 -72.6836 28 -72.7201 29 -72.5735 30 -72.4553
31 -72.5475 32 -72.8722 33 -72.5977 34 -72.6426 35 -72.7099
36 -72.9050 37 -72.4440 38 -72.6342 39 -72.8922 40 -72.5148
41 -72.6590 42 -72.5867 43 -72.6257 44 -72.5661 45 -72.8664
46 -72.8213 47 -72.6217 48 -72.8397 49 -72.5988 50 -72.2145
51 -72.7523 52 -72.7397 53 -72.8938 54 -73.0296 55 -72.6466
56 -72.8136 57 -49.8710 58 -49.9451 59 -50.6854 60 -50.2655
61 -49.8674 62 -49.1274 63 -49.9405 64 -64.7031 65 -64.7579
66 -64.5620 67 -64.8290 68 -64.7758 69 -64.7435 70 -64.5936
71 -65.2563 72 -29.4809 73 -35.5453 74 -36.0373 75 -35.5479
76 -34.1446 77 -35.4511 78 -36.0770 79 -34.0672 80 -34.3282
81 -33.7899 82 -34.3688 83 -34.1429 84 -34.0796 85 -34.1339
86 -33.9370 87 -34.0977 88 -34.4179 89 -35.1886 90 -34.2209
91 -34.0287 92 -32.6604 93 -32.7295 94 -32.7676 95 -32.9153
96 -32.3413 97 -32.4838 98 -33.0889 99 -36.8982 100 -36.6495
101 -36.5654
E-fermi : 3.6331 XC(G=0): -9.1488 alpha+bet :-10.1318
Fermi energy: 3.6330719224
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0351 2.00000
3 -17.8918 2.00000
4 -17.8041 2.00000
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61 -5.4672 2.00000
62 -5.3675 2.00000
63 -5.3089 2.00000
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65 -5.1495 2.00000
66 -4.9324 2.00000
67 -4.8559 2.00000
68 -4.7877 2.00000
69 -4.7559 2.00000
70 -4.5883 2.00000
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153 -0.1917 2.00000
154 -0.1728 2.00000
155 -0.1525 2.00000
156 -0.1212 2.00000
157 -0.0647 2.00000
158 -0.0413 2.00000
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160 0.0043 2.00000
161 0.0547 2.00000
162 0.1150 2.00000
163 0.1296 2.00000
164 0.1705 2.00000
165 0.2829 2.00000
166 0.3188 2.00000
167 0.3762 2.00000
168 0.3885 2.00000
169 0.4491 2.00000
170 0.4887 2.00000
171 0.5266 2.00000
172 0.5973 2.00000
173 0.6049 2.00000
174 0.6872 2.00000
175 0.7358 2.00000
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177 0.8496 2.00000
178 0.9638 2.00000
179 0.9860 2.00000
180 0.9950 2.00000
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183 1.3009 2.00000
184 1.4034 2.00000
185 1.4806 2.00000
186 1.7415 2.00000
187 1.7687 2.00000
188 1.8127 2.00000
189 1.9882 2.00000
190 2.1497 2.00000
191 2.2915 2.00000
192 2.5106 2.00000
193 3.4604 2.00897
194 6.3317 -0.00000
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196 6.9643 -0.00000
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203 7.9662 -0.00000
204 8.0671 -0.00000
205 8.1113 -0.00000
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208 8.4785 -0.00000
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212 8.6970 -0.00000
213 8.7278 -0.00000
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219 9.1905 0.00000
220 9.3061 0.00000
221 9.3405 0.00000
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242 10.4578 0.00000
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244 10.4986 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2678 2.00000
2 -18.0531 2.00000
3 -17.9025 2.00000
4 -17.7924 2.00000
5 -17.6907 2.00000
6 -17.5189 2.00000
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14 -16.9111 2.00000
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17 -16.7126 2.00000
18 -16.6278 2.00000
19 -16.5983 2.00000
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21 -16.5516 2.00000
22 -16.4827 2.00000
23 -16.4637 2.00000
24 -16.4094 2.00000
25 -16.3819 2.00000
26 -16.3625 2.00000
27 -16.3482 2.00000
28 -16.2684 2.00000
29 -16.1646 2.00000
30 -16.1393 2.00000
31 -15.9612 2.00000
32 -14.3463 2.00000
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44 -9.2034 2.00000
45 -8.8725 2.00000
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50 -6.9000 2.00000
51 -6.7295 2.00000
52 -6.6341 2.00000
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55 -6.3176 2.00000
56 -6.1731 2.00000
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60 -5.6950 2.00000
61 -5.5111 2.00000
62 -5.3879 2.00000
63 -5.3420 2.00000
64 -5.1083 2.00000
65 -4.9689 2.00000
66 -4.9405 2.00000
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68 -4.8560 2.00000
69 -4.7013 2.00000
70 -4.6168 2.00000
71 -4.5447 2.00000
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73 -4.2867 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2642 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.722 26.122 -0.006 0.014 0.001 -0.012 0.027 0.003
26.122 36.453 -0.009 0.020 0.002 -0.017 0.037 0.004
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0.014 0.020 -0.001 4.217 0.000 -0.003 7.861 0.001
0.001 0.002 0.002 0.000 4.219 0.003 0.001 7.864
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0.027 0.037 -0.003 7.861 0.001 -0.005 14.663 0.001
0.003 0.004 0.003 0.001 7.864 0.006 0.001 14.670
total augmentation occupancy for first ion, spin component: 1
8.860 -4.223 -0.562 1.516 0.421 0.268 -0.601 -0.182
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-0.562 0.478 4.075 -0.431 0.372 -1.077 0.210 -0.222
1.516 -1.157 -0.431 3.582 -0.208 0.210 -0.969 0.064
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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 492.47108 492.47108 492.47108
Ewald -4230.94434 -4261.23154 -3619.94867 446.07920 -279.70514 269.88102
Hartree 2606.53422 2506.96807 2925.99661 -4.54918 -152.15837 98.82720
E(xc) -1667.49311 -1667.77106 -1667.69775 0.62939 -0.49199 0.51127
Local -3687.53508 -3523.22816 -4553.10088 -383.11358 420.58151 -339.50551
n-local -136.83225 -121.78587 -124.67176 17.28474 -0.87829 -1.55702
augment 95.33053 91.88805 90.34048 -4.08159 -0.34061 -0.91454
Kinetic 6557.87655 6491.38122 6464.05370 -89.15437 12.16066 -18.10988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 29.4075824 8.6917839 7.4428186 -16.9054020 -0.8322394 9.1325382
in kB 44.9250719 13.2781747 11.3701683 -25.8258701 -1.2713869 13.9515016
external PRESSURE = 23.1911383 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.644E+02 -.253E+02 0.871E+02 -.646E+02 0.276E+02 -.915E+02 0.131E+00 -.261E+01 0.470E+01 0.337E-02 -.963E-03 0.649E-02
0.449E+02 0.509E+02 -.189E+02 -.476E+02 -.551E+02 0.145E+02 0.282E+01 0.440E+01 0.450E+01 -.682E-03 -.131E-02 -.113E-02
0.547E+01 -.574E+02 0.149E+02 -.926E+01 0.576E+02 -.122E+02 0.386E+01 -.453E-01 -.270E+01 0.205E-02 -.238E-02 0.577E-02
0.273E+02 0.441E+02 -.736E+02 -.277E+02 -.482E+02 0.796E+02 0.438E+00 0.418E+01 -.591E+01 -.976E-03 0.691E-03 -.224E-03
-.315E+02 -.151E+02 0.301E+02 0.305E+02 0.177E+02 -.342E+02 0.101E+01 -.238E+01 0.415E+01 0.171E-02 0.196E-02 0.606E-02
0.568E+01 -.272E+02 -.727E+02 -.350E+01 0.306E+02 0.757E+02 -.238E+01 -.359E+01 -.319E+01 0.300E-02 -.187E-02 -.113E-02
0.512E+02 -.121E+02 -.171E+02 -.518E+02 0.127E+02 0.233E+02 0.492E+00 -.430E+00 -.650E+01 -.100E-02 0.183E-03 -.582E-02
-.166E+02 -.303E+02 -.340E+02 0.153E+02 0.253E+02 0.368E+02 0.110E+01 0.495E+01 -.228E+01 0.371E-02 -.217E-02 -.177E-02
-.337E+02 0.637E+02 -.126E+01 0.367E+02 -.681E+02 -.106E+01 -.246E+01 0.440E+01 0.236E+01 0.235E-02 0.162E-02 0.629E-02
-.225E+02 -.830E+01 -.544E+00 0.283E+02 0.564E+01 -.218E+01 -.560E+01 0.290E+01 0.244E+01 -.473E-02 -.286E-02 -.697E-02
0.406E+02 0.197E+02 0.186E+01 -.433E+02 -.215E+02 -.482E+01 0.275E+01 0.186E+01 0.293E+01 0.309E-02 0.236E-02 -.143E-02
0.365E+02 -.388E+02 0.383E+02 -.424E+02 0.428E+02 -.333E+02 0.600E+01 -.375E+01 -.487E+01 -.821E-03 -.145E-02 0.658E-02
0.224E+02 0.435E+02 0.302E+02 -.230E+02 -.438E+02 -.334E+02 0.462E+00 0.215E+00 0.329E+01 -.275E-02 0.548E-03 0.504E-02
0.859E+01 -.467E+02 0.288E+02 -.115E+02 0.488E+02 -.254E+02 0.294E+01 -.186E+01 -.358E+01 -.141E-02 0.195E-02 -.551E-02
-.470E+02 -.591E+02 -.411E+02 0.488E+02 0.564E+02 0.395E+02 0.946E+00 0.344E+01 0.369E+01 0.112E-02 0.968E-03 0.376E-03
0.799E+01 0.362E+02 0.498E+00 -.125E+02 -.371E+02 0.207E+01 0.453E+01 0.967E+00 -.263E+01 -.353E-02 -.735E-03 0.709E-02
0.455E+01 -.946E+02 -.258E+02 -.634E+01 0.980E+02 0.257E+02 0.156E+01 -.356E+01 0.479E+00 -.160E-02 -.313E-02 -.597E-03
-.476E+01 -.446E+02 0.241E+02 0.567E+01 0.440E+02 -.233E+02 -.911E+00 0.358E+00 -.761E+00 0.249E-02 -.153E-02 -.426E-03
0.110E+03 0.413E+02 -.254E+02 -.115E+03 -.406E+02 0.260E+02 0.476E+01 -.850E+00 -.386E+00 -.146E-02 0.162E-02 0.554E-03
-.301E+02 0.187E+02 -.426E+01 0.342E+02 -.176E+02 0.444E+01 -.397E+01 -.844E+00 -.348E+00 0.355E-02 0.147E-02 -.580E-02
-.626E+01 -.360E+02 -.215E+02 0.567E+00 0.390E+02 0.208E+02 0.539E+01 -.349E+01 0.963E+00 -.337E-02 0.323E-02 -.460E-02
0.241E+02 0.417E+02 0.137E+02 -.227E+02 -.415E+02 -.126E+02 -.125E+01 -.264E+00 -.105E+01 0.285E-02 0.222E-02 -.140E-02
-.745E+02 0.739E+01 -.184E+02 0.710E+02 -.836E+01 0.192E+02 0.336E+01 0.130E+01 -.632E+00 -.409E-02 0.952E-03 0.443E-03
-.144E+02 0.510E+02 0.432E+02 0.171E+02 -.502E+02 -.471E+02 -.289E+01 -.786E+00 0.383E+01 -.190E-02 -.210E-02 -.290E-02
-.407E+02 -.454E+02 -.768E+02 0.311E+02 0.494E+02 0.784E+02 0.105E+02 -.443E+01 -.181E+01 -.164E-02 0.151E-02 0.254E-02
-.245E+02 0.109E+03 0.566E+02 0.379E+02 -.131E+03 -.593E+02 -.138E+02 0.219E+02 0.251E+01 0.469E-02 -.469E-03 0.114E-01
0.891E+02 -.990E+02 0.826E+02 -.111E+03 0.112E+03 -.795E+02 0.230E+02 -.134E+02 -.328E+01 0.745E-02 -.705E-02 0.130E-01
-.105E+03 -.647E+02 0.491E+02 0.126E+03 0.646E+02 -.618E+02 -.216E+02 0.305E+00 0.133E+02 0.611E-02 -.406E-02 0.632E-02
0.372E+02 0.364E+02 0.276E+01 -.138E+02 -.442E+02 -.422E+01 -.236E+02 0.764E+01 0.171E+01 0.169E-02 0.166E-02 -.794E-02
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0.116E+03 -.878E+02 0.144E+02 -.140E+03 0.869E+02 -.199E+02 0.247E+02 0.952E+00 0.551E+01 0.624E-02 -.412E-02 -.173E-02
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-.415E+02 -.123E+02 0.157E+02 0.434E+02 0.155E+02 -.261E+02 -.200E+01 -.328E+01 0.104E+02 -.257E-02 0.493E-03 -.552E-02
-.100E+03 -.101E+03 -.435E+02 0.115E+03 0.114E+03 0.602E+02 -.145E+02 -.125E+02 -.170E+02 0.391E-02 -.135E-02 0.979E-02
-.431E+02 -.187E+02 0.119E+03 0.476E+02 0.179E+02 -.145E+03 -.441E+01 0.649E+00 0.264E+02 0.503E-02 0.126E-03 -.611E-02
-.115E+03 0.729E+02 -.541E+01 0.133E+03 -.881E+02 0.101E+02 -.177E+02 0.154E+02 -.502E+01 -.868E-02 -.842E-03 0.100E-01
-.456E+02 -.408E+00 0.134E+03 0.578E+02 -.601E+01 -.163E+03 -.122E+02 0.647E+01 0.287E+02 -.346E-02 0.825E-03 0.751E-02
-.157E+03 0.133E+02 -.725E+02 0.182E+03 -.541E+01 0.833E+02 -.265E+02 -.803E+01 -.110E+02 -.124E-01 0.328E-02 -.390E-02
0.878E+02 -.232E+02 -.303E+02 -.102E+03 0.483E+02 0.370E+02 0.143E+02 -.250E+02 -.673E+01 -.334E-02 0.247E-02 0.572E-03
-.275E+02 -.776E+01 0.768E+00 0.297E+02 0.996E+01 -.630E+01 -.231E+01 -.223E+01 0.552E+01 -.442E-02 0.117E-03 0.917E-02
-.418E+02 -.164E+01 0.137E+03 0.474E+02 -.757E+01 -.161E+03 -.559E+01 0.922E+01 0.242E+02 0.989E-03 -.364E-02 -.585E-02
0.187E+02 -.124E+03 -.897E+02 -.233E+02 0.137E+03 0.113E+03 0.462E+01 -.129E+02 -.238E+02 -.399E-02 -.286E-02 0.871E-02
-.207E+02 0.228E+02 -.340E+02 0.198E+02 -.186E+02 0.418E+02 0.582E+00 -.405E+01 -.769E+01 0.829E-04 -.504E-02 -.568E-02
0.111E+03 0.101E+03 -.475E+02 -.132E+03 -.113E+03 0.504E+02 0.217E+02 0.121E+02 -.275E+01 0.495E-02 0.184E-02 -.102E-01
0.226E+02 0.107E+03 -.914E+02 -.195E+02 -.121E+03 0.113E+03 -.319E+01 0.141E+02 -.215E+02 0.731E-02 0.457E-02 -.379E-02
-.683E+02 0.496E+02 0.521E+02 0.815E+02 -.691E+02 -.544E+02 -.130E+02 0.195E+02 0.235E+01 -.576E-02 0.439E-02 -.113E-01
0.860E+02 0.483E+02 0.110E+03 -.915E+02 -.367E+02 -.135E+03 0.557E+01 -.117E+02 0.244E+02 0.308E-02 0.376E-02 0.445E-02
-.554E+02 -.148E+02 -.105E+03 0.636E+02 0.159E+02 0.130E+03 -.901E+01 -.205E+01 -.242E+02 0.312E-02 0.432E-02 -.300E-02
-.147E+03 -.498E+00 -.858E+01 0.162E+03 0.361E+01 0.510E+01 -.145E+02 -.279E+01 0.400E+01 -.846E-02 -.668E-04 -.616E-02
-.500E+02 0.592E+02 0.206E+02 0.621E+02 -.825E+02 -.242E+02 -.122E+02 0.231E+02 0.392E+01 -.692E-02 -.510E-02 -.706E-02
-.496E+01 0.686E+02 0.430E+02 0.743E+01 -.779E+02 -.487E+02 -.271E+01 0.927E+01 0.589E+01 -.667E-02 -.383E-02 -.122E-01
-.923E+01 0.601E+02 -.416E+02 0.143E+02 -.753E+02 0.438E+02 -.395E+01 0.149E+02 -.319E+01 -.434E-02 0.258E-02 0.991E-02
-.130E+02 0.385E+02 0.167E+02 0.107E+02 -.388E+02 -.136E+02 0.222E+01 0.173E+00 -.331E+01 0.207E-02 0.249E-02 0.533E-02
-.238E+02 -.159E+02 0.514E+01 0.247E+02 0.116E+02 -.930E+01 -.540E+00 0.413E+01 0.458E+01 -.146E-02 0.236E-02 -.251E-02
0.107E+03 -.442E+02 0.218E+02 -.110E+03 0.409E+02 -.259E+02 0.356E+01 0.323E+01 0.401E+01 -.328E-02 -.205E-02 0.554E-02
0.148E+02 0.937E+01 0.128E+02 -.125E+02 -.909E+01 -.136E+02 -.206E+01 -.368E+00 0.842E+00 -.230E-02 0.175E-02 0.497E-03
-.241E+02 -.376E+01 -.507E+01 0.250E+02 0.881E+00 0.142E+01 -.985E+00 0.281E+01 0.371E+01 0.130E-02 0.234E-02 -.598E-02
-.618E+02 -.459E+02 0.125E+02 0.625E+02 0.397E+02 -.230E+02 -.248E+01 0.546E+01 0.874E+01 0.197E-02 0.454E-03 0.376E-02
-.775E+01 0.541E+02 0.270E+02 0.947E+01 -.527E+02 -.258E+02 -.166E+01 -.140E+01 -.116E+01 -.265E-02 -.299E-02 0.429E-02
-.385E+02 -.511E+01 0.562E+01 0.364E+02 -.203E+01 -.353E+01 0.220E+01 0.708E+01 -.211E+01 -.250E-02 0.197E-02 0.823E-02
0.441E+02 0.555E+02 -.151E+02 -.385E+02 -.501E+02 0.118E+02 -.534E+01 -.628E+01 0.401E+01 0.146E-03 0.324E-02 -.779E-02
-.649E+01 -.635E+02 -.369E+02 0.114E+02 0.688E+02 0.488E+02 -.411E+01 -.469E+01 -.106E+02 -.380E-02 -.150E-02 -.166E-01
-.139E+02 -.578E+02 -.464E+02 0.199E+02 0.519E+02 0.531E+02 -.592E+01 0.575E+01 -.789E+01 0.169E-02 -.345E-02 -.965E-02
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0.565E+02 -.337E+02 0.312E+02 -.599E+02 0.291E+02 -.378E+02 0.213E+01 0.412E+01 0.737E+01 -.298E-02 -.185E-03 -.795E-02
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0.347E+02 -.402E+02 -.916E+02 -.255E+02 0.261E+02 0.994E+02 -.887E+01 0.141E+02 -.831E+01 -.299E-03 -.258E-02 0.380E-02
0.966E+00 -.324E+02 -.387E+02 -.770E+00 0.332E+02 0.396E+02 0.375E+00 -.301E+00 0.310E+00 0.315E-02 -.117E-02 -.617E-02
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0.254E+02 -.454E+02 -.382E+02 -.271E+02 0.505E+02 0.426E+02 0.190E+01 -.484E+01 -.486E+01 -.347E-03 -.378E-03 0.179E-03
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0.756E+02 -.118E+03 -.391E+02 0.728E-13 0.524E-13 -.476E-12 -.756E+02 0.118E+03 0.391E+02 -.483E-03 0.180E-02 0.426E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83793 6.82357 9.16243 -0.098245 -0.270549 0.247303
7.99977 5.94842 7.11862 0.140996 0.245740 0.085428
3.82399 4.41483 0.53634 0.069146 0.113344 0.093953
2.35400 7.63033 2.36239 0.024898 0.075487 0.039293
7.05324 8.27149 0.34742 0.007451 0.197790 0.064338
5.70612 5.77006 7.30594 -0.206334 -0.102598 -0.171103
2.42552 1.21437 4.88218 -0.132016 0.179786 -0.287375
5.65352 4.35474 2.97956 -0.249095 -0.037544 0.493173
5.43448 0.95806 9.51096 0.590537 0.029083 0.046584
0.44284 5.00158 5.27722 0.170277 0.232917 -0.293568
4.50533 0.29556 6.90069 0.029291 0.049354 -0.026852
2.22736 2.32134 9.80997 0.093238 0.215523 0.105941
9.91589 1.56647 8.79712 -0.066471 -0.062199 0.168371
8.64085 8.87136 4.04086 0.026076 0.184641 -0.156385
5.67293 1.49794 2.08996 2.728839 0.764401 2.052042
9.99985 6.98602 0.39699 -0.013858 0.025230 -0.047291
8.88221 3.85250 7.26661 -0.235194 -0.186782 0.380442
6.10231 2.78033 7.24935 -0.000510 -0.249717 0.079590
1.72130 0.69116 2.00006 -0.045361 -0.120614 0.247591
5.63177 8.13391 5.45035 0.065086 0.195728 -0.175862
0.24729 9.90421 6.28566 -0.306567 -0.518077 0.201483
5.02306 8.82429 2.61271 0.081494 0.011675 0.130278
0.32433 7.27536 7.53313 -0.163873 0.328086 0.161726
8.55162 5.86185 2.93281 -0.231563 0.029266 -0.117763
8.96835 1.45116 1.65543 0.908382 -0.439258 -0.205644
6.39514 6.92875 9.80095 -0.426008 -0.082869 -0.137546
3.72600 5.93229 10.04120 0.713210 -0.268793 -0.215448
5.27197 4.36438 1.32891 -0.377933 0.200520 0.628185
2.73011 0.75783 3.28711 -0.183841 -0.182097 0.248991
2.39831 0.97250 0.56323 0.171920 0.116157 -0.142969
3.61021 3.21624 9.53760 -0.041176 0.270795 0.037204
5.27697 4.17839 7.12702 -0.089617 0.060549 -0.001419
6.29006 8.18580 1.82026 -0.006499 -0.032830 -0.029119
5.41837 6.60112 5.91444 -0.162583 -0.357315 -0.048959
4.18920 0.58410 8.48716 -0.103142 0.035979 0.028600
4.84097 1.39256 0.82170 -3.290520 -0.174648 -3.486594
8.64089 7.46291 3.23165 -0.058215 -0.024304 0.000576
6.20175 2.27058 8.80676 -0.153486 0.053063 -0.194477
5.46211 1.54462 6.38569 0.062843 -0.130466 0.110410
0.57839 6.70486 9.06216 -0.056097 0.235919 -0.281838
1.37141 1.78989 8.52109 0.021465 0.056582 -0.215432
1.10063 8.74381 7.25288 -0.889384 -0.175392 -0.236794
8.81291 7.35715 7.50380 0.102491 0.052100 -0.038704
1.17004 7.38924 1.27386 -0.172318 -0.026403 -0.000867
7.59067 3.03530 6.61923 0.008055 0.008532 0.017422
9.26344 3.08489 8.66841 0.013120 0.014869 -0.124170
7.03933 5.22405 3.16264 -0.278344 0.100929 0.122880
4.73299 8.14709 4.06969 0.039036 -0.183842 0.158348
5.15228 8.95611 6.80267 -0.111864 0.079596 0.051697
9.91247 8.84720 5.11011 0.178458 0.060319 0.104501
3.60119 8.61760 1.81227 -0.023908 -0.053202 -0.099167
5.56227 0.16328 2.95863 -0.803160 -0.915767 0.617739
0.71162 6.20674 6.34992 -0.011025 0.321169 0.514905
10.09285 3.70580 6.15418 -0.173753 -0.234755 0.268703
9.62569 5.20026 3.97456 -0.244635 -0.082278 0.232477
9.66807 1.04812 0.19567 1.089986 -0.190719 -0.902681
6.65662 9.74133 9.45814 -0.058007 -0.092431 -0.173203
8.83884 0.37258 3.17123 0.379393 -0.152968 0.418271
1.36390 3.65440 0.61491 0.031560 -0.103699 -0.055879
9.18432 0.44003 7.50862 0.160103 -0.089701 0.022977
7.22450 8.98914 5.20947 -0.056158 -0.068521 0.058106
7.32487 1.66546 1.20017 -1.734250 -0.763264 -1.773805
9.01051 5.59218 1.14669 0.061443 0.079663 -0.033547
8.78850 8.22677 0.34067 0.156234 -0.057889 -0.012490
3.26509 0.13723 5.80610 0.270198 -0.913293 0.625468
1.87856 4.72406 4.49749 0.811546 0.623027 1.279303
4.34961 4.84324 4.09214 0.086897 -0.167835 -1.215535
5.84948 2.67862 3.32426 -0.973095 0.240846 -0.271760
0.85163 1.11227 5.40488 -1.270015 -0.445078 0.695822
3.16730 2.69883 4.94025 0.928546 0.461158 -1.083004
2.45442 4.04190 1.53902 0.350279 0.040865 -0.450968
3.16753 4.08427 4.51757 0.574605 0.474556 1.137346
9.16365 9.17223 0.20155 -0.047531 -0.008223 0.025338
2.83499 9.37989 5.84140 0.029622 -0.496925 0.108495
5.40031 2.38688 4.19306 -0.032249 0.029189 0.389020
7.17320 2.41972 0.39026 -0.006561 0.404649 1.583181
0.41187 2.01654 5.65760 0.141352 -0.231816 -0.047380
2.16842 4.72695 2.23125 0.206058 0.302386 -0.476752
6.57623 9.29931 8.45193 -0.049054 -0.066947 -0.084032
8.00452 0.93746 3.65230 0.155638 -0.094741 0.084120
1.04348 4.46061 10.09737 0.031474 0.066016 -0.027294
8.35757 0.98585 7.02531 0.186882 -0.123887 -0.024616
7.69313 8.87550 6.19903 -0.018484 0.001189 -0.024673
9.43266 4.59628 1.02371 -0.037894 -0.018308 0.005516
7.59591 0.13980 9.46287 -0.080369 -0.003556 0.064413
9.70447 0.74500 3.74582 -0.008353 -0.039338 0.205106
0.49712 3.31833 1.18222 -0.010618 -0.008983 0.021660
8.74892 9.72376 7.99712 -0.053717 -0.057381 0.090808
4.16023 5.86593 4.10419 0.133963 -0.724175 -0.008572
6.87216 10.03380 5.18546 -0.001827 0.024772 0.008684
8.05362 5.57892 0.59563 0.005004 -0.011117 -0.006941
4.25225 8.17701 8.98942 -0.059652 -0.206608 0.216924
8.01027 5.87956 5.62326 -0.011814 -0.000183 0.007078
2.96501 6.32062 2.62931 0.074084 0.068322 -0.047852
1.02355 9.56457 1.96187 -0.056175 -0.081217 -0.014777
9.36373 2.79251 2.15054 0.226588 0.048063 0.076617
1.78956 8.18208 3.61725 0.055462 -0.025483 -0.040803
0.76459 1.77100 2.30545 -0.000388 0.003409 -0.006942
7.28899 1.49032 2.25528 0.813378 1.794485 1.277996
1.63672 4.70416 3.55122 -0.752623 0.276561 -1.805106
3.31680 2.38613 3.95738 1.518828 0.672303 -0.818464
-----------------------------------------------------------------------------------
total drift: -0.009846 -0.008389 -0.001260
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -653.3063324105 eV
energy without entropy= -653.3179406789 energy(sigma->0) = -653.31020183
d Force = 0.5655937E+01[ 0.158E+00, 0.112E+02] d Energy = 0.5782920E+01-0.127E+00
d Force = 0.4899917E+02[ 0.365E+02, 0.615E+02] d Ewald = 0.4963376E+02-0.635E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.6181555E+00 (-0.5183020E+02)
number of electron 385.9999982 magnetization
augmentation part 18.9625206 magnetization
free energy = -0.652688186370E+03 energy without entropy= -0.652699793042E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.1503352E+01 (-0.1828068E+01)
number of electron 385.9999983 magnetization
augmentation part 19.0699975 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9133
0.9133
free energy = -0.654191538382E+03 energy without entropy= -0.654203151450E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2398036E+00 (-0.5347529E-01)
number of electron 385.9999983 magnetization
augmentation part 19.0089409 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
1.0440 1.5729
free energy = -0.653951734813E+03 energy without entropy= -0.653963347866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.6054208E-01 (-0.3840862E-01)
number of electron 385.9999984 magnetization
augmentation part 18.9754911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2624
1.8511 0.9681 0.9681
free energy = -0.653891192737E+03 energy without entropy= -0.653902804910E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.1693475E-02 (-0.6717006E-02)
number of electron 385.9999984 magnetization
augmentation part 18.9813661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3297
2.3484 1.1010 1.1010 0.7685
free energy = -0.653889499262E+03 energy without entropy= -0.653901114078E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) :-0.1428778E-04 (-0.2123361E-02)
number of electron 385.9999984 magnetization
augmentation part 18.9832168 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.3390 1.0072 1.0072 1.0440 1.0440
free energy = -0.653889513550E+03 energy without entropy= -0.653901130425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.7215476E-03 (-0.2689082E-03)
number of electron 385.9999984 magnetization
augmentation part 18.9850720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3463
2.5809 1.0939 1.0939 1.4215 1.1666 0.7211
free energy = -0.653888792002E+03 energy without entropy= -0.653900407362E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.8540960E-04 (-0.2075544E-03)
number of electron 385.9999984 magnetization
augmentation part 18.9857375 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3013
2.5519 1.4235 1.4235 0.9861 0.9861 0.8689 0.8689
free energy = -0.653888706592E+03 energy without entropy= -0.653900321085E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) : 0.1011822E-03 (-0.4347371E-04)
number of electron 385.9999984 magnetization
augmentation part 18.9848203 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.4868 1.8805 1.0104 1.0104 1.1253 1.1253 0.9957 0.6845
free energy = -0.653888605410E+03 energy without entropy= -0.653900220231E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.1406444E-04 (-0.1838550E-04)
number of electron 385.9999984 magnetization
augmentation part 18.9853514 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
2.8216 2.0083 1.3554 0.9829 0.9829 1.0188 1.0188 0.7800 0.9475
free energy = -0.653888591346E+03 energy without entropy= -0.653900206319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 4( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.9570493E-05 (-0.1686322E-05)
number of electron 385.9999984 magnetization
augmentation part 18.9853514 magnetization
free energy = -0.653888581775E+03 energy without entropy= -0.653900196748E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8348 2 -85.4499 3 -86.4835 4 -86.0764 5 -86.2318
6 -85.9061 7 -86.1344 8 -86.7190 9 -85.9262 10 -86.7427
11 -86.3202 12 -86.1621 13 -86.6169 14 -86.0355 15 -86.6057
16 -86.3549 17 -86.4066 18 -86.8478 19 -86.0013 20 -86.3788
21 -86.3694 22 -86.8262 23 -86.8969 24 -86.6258 25 -85.9956
26 -72.2994 27 -72.8883 28 -72.5046 29 -72.5944 30 -72.2456
31 -72.2039 32 -72.8497 33 -72.6033 34 -72.5675 35 -72.1984
36 -71.8803 37 -72.5199 38 -72.4145 39 -72.8807 40 -72.5429
41 -72.4639 42 -72.8244 43 -72.5333 44 -72.6565 45 -72.8099
46 -72.7924 47 -72.7195 48 -72.7947 49 -72.4369 50 -72.2239
51 -72.6923 52 -72.9536 53 -72.7606 54 -72.8948 55 -72.7303
56 -73.1522 57 -49.7103 58 -50.2014 59 -50.6752 60 -50.1373
61 -49.9228 62 -49.4795 63 -50.0201 64 -64.7641 65 -64.7644
66 -64.5657 67 -65.1944 68 -65.2460 69 -64.8515 70 -64.5670
71 -65.1689 72 -29.6443 73 -35.6538 74 -36.2496 75 -35.9046
76 -33.9551 77 -35.6817 78 -35.9454 79 -33.9522 80 -34.5591
81 -33.7676 82 -34.2620 83 -34.1877 84 -34.1436 85 -34.0559
86 -34.2829 87 -34.1670 88 -34.3035 89 -36.1059 90 -34.2707
91 -34.0613 92 -32.4292 93 -32.6479 94 -32.7525 95 -33.1015
96 -32.6626 97 -32.5284 98 -33.4747 99 -35.6295 100 -35.6970
101 -36.3217
E-fermi : 3.2811 XC(G=0): -9.1500 alpha+bet :-10.1318
Fermi energy: 3.2811289843
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1252 2.00000
2 -18.0102 2.00000
3 -17.8668 2.00000
4 -17.7720 2.00000
5 -17.5659 2.00000
6 -17.5129 2.00000
7 -17.3627 2.00000
8 -17.3068 2.00000
9 -17.1759 2.00000
10 -17.0848 2.00000
11 -17.0792 2.00000
12 -17.0061 2.00000
13 -16.9166 2.00000
14 -16.8718 2.00000
15 -16.8097 2.00000
16 -16.7680 2.00000
17 -16.6875 2.00000
18 -16.6512 2.00000
19 -16.5766 2.00000
20 -16.4826 2.00000
21 -16.4685 2.00000
22 -16.3671 2.00000
23 -16.3546 2.00000
24 -16.3394 2.00000
25 -16.2567 2.00000
26 -16.2060 2.00000
27 -16.1612 2.00000
28 -16.0969 2.00000
29 -16.0875 2.00000
30 -16.0763 2.00000
31 -15.8059 2.00000
32 -14.3332 2.00000
33 -13.9420 2.00000
34 -13.6899 2.00000
35 -13.4714 2.00000
36 -13.0471 2.00000
37 -12.8471 2.00000
38 -12.8234 2.00000
39 -12.5343 2.00000
40 -10.5373 2.00000
41 -9.7351 2.00000
42 -9.6032 2.00000
43 -9.4218 2.00000
44 -9.1412 2.00000
45 -8.8755 2.00000
46 -8.4665 2.00000
47 -7.4734 2.00000
48 -7.3505 2.00000
49 -6.9541 2.00000
50 -6.9251 2.00000
51 -6.8634 2.00000
52 -6.6615 2.00000
53 -6.5266 2.00000
54 -6.4234 2.00000
55 -6.2272 2.00000
56 -6.1094 2.00000
57 -6.0750 2.00000
58 -5.8542 2.00000
59 -5.7545 2.00000
60 -5.6135 2.00000
61 -5.5139 2.00000
62 -5.3951 2.00000
63 -5.2803 2.00000
64 -5.1704 2.00000
65 -5.0595 2.00000
66 -4.9078 2.00000
67 -4.8586 2.00000
68 -4.7911 2.00000
69 -4.6618 2.00000
70 -4.6281 2.00000
71 -4.5548 2.00000
72 -4.4622 2.00000
73 -4.4087 2.00000
74 -4.2468 2.00000
75 -4.1908 2.00000
76 -4.1513 2.00000
77 -4.1024 2.00000
78 -3.9766 2.00000
79 -3.9202 2.00000
80 -3.8396 2.00000
81 -3.7873 2.00000
82 -3.7553 2.00000
83 -3.6754 2.00000
84 -3.6281 2.00000
85 -3.5058 2.00000
86 -3.4552 2.00000
87 -3.3733 2.00000
88 -3.2923 2.00000
89 -3.2794 2.00000
90 -3.2054 2.00000
91 -3.1778 2.00000
92 -3.1324 2.00000
93 -3.0664 2.00000
94 -3.0248 2.00000
95 -2.9272 2.00000
96 -2.8737 2.00000
97 -2.8276 2.00000
98 -2.7661 2.00000
99 -2.6252 2.00000
100 -2.5914 2.00000
101 -2.5761 2.00000
102 -2.4978 2.00000
103 -2.4876 2.00000
104 -2.3808 2.00000
105 -2.2926 2.00000
106 -2.2758 2.00000
107 -2.1388 2.00000
108 -2.1007 2.00000
109 -2.0667 2.00000
110 -2.0103 2.00000
111 -1.9451 2.00000
112 -1.9255 2.00000
113 -1.8997 2.00000
114 -1.8168 2.00000
115 -1.7693 2.00000
116 -1.7459 2.00000
117 -1.6685 2.00000
118 -1.6142 2.00000
119 -1.5910 2.00000
120 -1.5705 2.00000
121 -1.5214 2.00000
122 -1.4427 2.00000
123 -1.3577 2.00000
124 -1.3160 2.00000
125 -1.2834 2.00000
126 -1.2535 2.00000
127 -1.2317 2.00000
128 -1.2036 2.00000
129 -1.1564 2.00000
130 -1.1134 2.00000
131 -1.0521 2.00000
132 -1.0280 2.00000
133 -0.9718 2.00000
134 -0.9162 2.00000
135 -0.8920 2.00000
136 -0.8550 2.00000
137 -0.7743 2.00000
138 -0.7131 2.00000
139 -0.6848 2.00000
140 -0.6536 2.00000
141 -0.6206 2.00000
142 -0.5930 2.00000
143 -0.5465 2.00000
144 -0.5001 2.00000
145 -0.4666 2.00000
146 -0.4306 2.00000
147 -0.4054 2.00000
148 -0.3397 2.00000
149 -0.2991 2.00000
150 -0.2780 2.00000
151 -0.2286 2.00000
152 -0.1871 2.00000
153 -0.1642 2.00000
154 -0.1200 2.00000
155 -0.1133 2.00000
156 -0.0602 2.00000
157 -0.0381 2.00000
158 0.0289 2.00000
159 0.0407 2.00000
160 0.0913 2.00000
161 0.1005 2.00000
162 0.1494 2.00000
163 0.1576 2.00000
164 0.2765 2.00000
165 0.3238 2.00000
166 0.3856 2.00000
167 0.4366 2.00000
168 0.4671 2.00000
169 0.5245 2.00000
170 0.5501 2.00000
171 0.5605 2.00000
172 0.6092 2.00000
173 0.6220 2.00000
174 0.7072 2.00000
175 0.7462 2.00000
176 0.7877 2.00000
177 0.8855 2.00000
178 0.9318 2.00000
179 0.9846 2.00000
180 1.0400 2.00000
181 1.0760 2.00000
182 1.2267 2.00000
183 1.3100 2.00000
184 1.3475 2.00000
185 1.5283 2.00000
186 1.6249 2.00000
187 1.7486 2.00000
188 1.8981 2.00000
189 2.0246 2.00000
190 2.1922 2.00000
191 2.4673 2.00000
192 2.6015 2.00002
193 3.1114 2.00288
194 6.4740 -0.00000
195 6.6517 -0.00000
196 6.9484 -0.00000
197 7.0961 -0.00000
198 7.3016 -0.00000
199 7.3484 -0.00000
200 7.5028 -0.00000
201 7.6439 -0.00000
202 7.8610 -0.00000
203 7.9570 -0.00000
204 8.0537 -0.00000
205 8.1044 -0.00000
206 8.1830 -0.00000
207 8.3430 -0.00000
208 8.3914 -0.00000
209 8.4775 -0.00000
210 8.5196 -0.00000
211 8.5754 -0.00000
212 8.6332 0.00000
213 8.7882 0.00000
214 8.8757 0.00000
215 8.9165 0.00000
216 8.9962 0.00000
217 9.0604 0.00000
218 9.1232 0.00000
219 9.2232 0.00000
220 9.2918 0.00000
221 9.3271 0.00000
222 9.3957 0.00000
223 9.4094 0.00000
224 9.4855 0.00000
225 9.5380 0.00000
226 9.6325 0.00000
227 9.6767 0.00000
228 9.7344 0.00000
229 9.8174 0.00000
230 9.8403 0.00000
231 9.8772 0.00000
232 9.8965 0.00000
233 9.9438 0.00000
234 10.0572 0.00000
235 10.1022 0.00000
236 10.1713 0.00000
237 10.2740 0.00000
238 10.2995 0.00000
239 10.3235 0.00000
240 10.3790 0.00000
241 10.4227 0.00000
242 10.4833 0.00000
243 10.5323 0.00000
244 10.5778 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1087 2.00000
2 -18.0170 2.00000
3 -17.8826 2.00000
4 -17.7900 2.00000
5 -17.5526 2.00000
6 -17.4879 2.00000
7 -17.3709 2.00000
8 -17.2899 2.00000
9 -17.1994 2.00000
10 -17.0887 2.00000
11 -17.0758 2.00000
12 -16.9805 2.00000
13 -16.9336 2.00000
14 -16.8817 2.00000
15 -16.8346 2.00000
16 -16.7459 2.00000
17 -16.7057 2.00000
18 -16.6517 2.00000
19 -16.5366 2.00000
20 -16.4912 2.00000
21 -16.4735 2.00000
22 -16.3847 2.00000
23 -16.3446 2.00000
24 -16.3232 2.00000
25 -16.2538 2.00000
26 -16.2061 2.00000
27 -16.1633 2.00000
28 -16.1103 2.00000
29 -16.0926 2.00000
30 -16.0684 2.00000
31 -15.8044 2.00000
32 -14.3269 2.00000
33 -13.9430 2.00000
34 -13.6898 2.00000
35 -13.4729 2.00000
36 -13.0498 2.00000
37 -12.8479 2.00000
38 -12.8240 2.00000
39 -12.5384 2.00000
40 -10.5368 2.00000
41 -9.7395 2.00000
42 -9.6035 2.00000
43 -9.4236 2.00000
44 -9.1377 2.00000
45 -8.8781 2.00000
46 -8.4472 2.00000
47 -7.3880 2.00000
48 -7.3260 2.00000
49 -7.0796 2.00000
50 -6.9387 2.00000
51 -6.7680 2.00000
52 -6.6645 2.00000
53 -6.5276 2.00000
54 -6.3863 2.00000
55 -6.2806 2.00000
56 -6.1736 2.00000
57 -6.0905 2.00000
58 -5.9391 2.00000
59 -5.7893 2.00000
60 -5.6345 2.00000
61 -5.5113 2.00000
62 -5.3841 2.00000
63 -5.3223 2.00000
64 -5.1158 2.00000
65 -4.9683 2.00000
66 -4.9265 2.00000
67 -4.8779 2.00000
68 -4.8445 2.00000
69 -4.6190 2.00000
70 -4.6133 2.00000
71 -4.5219 2.00000
72 -4.4705 2.00000
73 -4.3685 2.00000
74 -4.2408 2.00000
75 -4.1832 2.00000
76 -4.0865 2.00000
77 -4.0715 2.00000
78 -3.9864 2.00000
79 -3.9107 2.00000
80 -3.8560 2.00000
81 -3.7646 2.00000
82 -3.7476 2.00000
83 -3.6589 2.00000
84 -3.6092 2.00000
85 -3.5669 2.00000
86 -3.4416 2.00000
87 -3.3578 2.00000
88 -3.3281 2.00000
89 -3.2735 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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26.099 36.420 -0.012 0.022 -0.001 -0.022 0.042 -0.002
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4261.33036 -4191.31474 -3642.80239 495.11073 -268.03519 222.63158
Hartree 2594.76225 2529.59082 2942.49118 25.26221 -140.97963 97.12273
E(xc) -1666.88019 -1667.58320 -1667.38989 0.60135 -0.47853 0.78656
Local -3647.70421 -3603.12371 -4556.44588 -460.15322 400.49891 -295.01854
n-local -140.25084 -118.96372 -124.66315 18.17076 -0.51336 -7.22752
augment 95.72296 91.80936 90.70519 -4.12253 -0.28443 -0.51699
Kinetic 6555.18530 6483.97303 6467.13118 -90.81196 9.69536 -17.91075
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 21.9759843 16.8589023 1.4973248 -15.9426741 -0.0968652 -0.1329480
in kB 33.5720448 25.7548339 2.2874177 -24.3551398 -0.1479780 -0.2031007
external PRESSURE = 20.5380988 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.384E+02 -.135E+02 0.464E+01 0.430E+02 0.163E+02 -.451E+01 -.465E+01 -.289E+01 -.168E+00 0.802E-03 0.800E-04 0.118E-02
-.246E+02 -.266E+02 -.134E+02 0.294E+02 0.287E+02 0.169E+02 -.439E+01 -.200E+01 -.297E+01 -.486E-03 0.329E-03 -.421E-03
0.451E+02 0.705E+00 -.294E+02 -.495E+02 -.236E+01 0.324E+02 0.445E+01 0.174E+01 -.293E+01 -.104E-02 0.241E-03 0.181E-02
0.181E+02 0.303E+02 -.171E+02 -.205E+02 -.347E+02 0.196E+02 0.229E+01 0.439E+01 -.240E+01 0.393E-03 -.690E-05 -.280E-03
0.193E+02 -.630E+02 -.105E+02 -.208E+02 0.725E+02 0.114E+02 0.141E+01 -.786E+01 -.860E+00 -.114E-03 -.526E-04 -.666E-03
-.186E+01 -.462E+02 0.176E+00 0.248E+00 0.512E+02 -.253E+00 0.162E+01 -.504E+01 0.121E+00 0.910E-03 0.229E-03 -.170E-02
0.305E+02 0.186E+02 0.276E+02 -.352E+02 -.187E+02 -.303E+02 0.464E+01 0.195E+00 0.267E+01 0.794E-03 -.313E-03 0.190E-02
0.263E+02 -.551E+01 0.639E+01 -.277E+02 0.818E+01 -.663E+01 0.122E+01 -.296E+01 0.462E+00 0.670E-04 -.151E-03 0.454E-03
0.746E+01 0.453E+01 0.134E+02 -.754E+01 -.466E+01 -.162E+02 0.102E+00 0.161E+00 0.289E+01 0.595E-03 -.289E-03 -.201E-02
0.528E+00 0.787E+01 -.860E+01 0.830E+00 -.105E+02 0.915E+01 -.135E+01 0.277E+01 -.644E+00 -.656E-03 -.917E-04 0.908E-03
0.179E+02 0.176E+02 -.145E+01 -.197E+02 -.206E+02 0.128E+01 0.170E+01 0.286E+01 0.150E+00 -.844E-03 -.194E-03 0.121E-02
0.118E+01 -.238E+02 -.185E+02 -.761E+00 0.262E+02 0.195E+02 -.493E+00 -.271E+01 -.116E+01 -.540E-03 0.363E-03 0.120E-02
0.943E+01 0.438E+01 -.233E+02 -.107E+02 -.324E+01 0.261E+02 0.125E+01 -.114E+01 -.277E+01 -.873E-03 -.184E-03 -.258E-03
0.189E+02 -.202E+02 -.193E+02 -.206E+02 0.227E+02 0.202E+02 0.152E+01 -.251E+01 -.879E+00 -.840E-03 0.273E-03 0.121E-02
-.221E+02 -.123E+02 -.377E+02 0.228E+02 0.139E+02 0.400E+02 -.578E+00 0.435E+00 -.384E+01 0.785E-03 0.506E-03 0.922E-03
0.218E+02 -.205E+01 0.496E+02 -.232E+02 0.189E+01 -.537E+02 0.185E+01 0.299E+00 0.570E+01 -.966E-03 -.984E-04 0.215E-03
-.699E+01 0.149E+01 0.493E+02 0.943E+01 -.309E+01 -.571E+02 -.123E+01 0.172E+01 0.673E+01 -.385E-03 0.278E-03 0.954E-04
-----------------------------------------------------------------------------------------------
0.766E+02 -.112E+03 -.212E+02 -.309E-12 0.336E-12 0.639E-13 -.767E+02 0.112E+03 0.211E+02 0.350E-01 -.680E-04 0.231E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82103 6.80264 9.17937 0.829709 0.621791 -0.872474
8.00504 5.95840 7.12266 -0.063811 0.007605 0.071409
3.82733 4.43679 0.52831 0.376916 -1.349137 0.429287
2.35138 7.63418 2.35928 0.254065 -0.022372 0.102604
7.05545 8.28122 0.34891 -0.386789 -0.314302 -0.284865
5.69544 5.76052 7.29458 0.018464 0.376936 0.403896
2.39506 1.19311 4.90094 0.854775 0.809180 -0.261236
5.63194 4.36483 3.02355 0.757369 0.105679 -1.598711
5.46039 0.95783 9.50909 -0.003573 -0.281106 -0.469017
0.43215 5.01503 5.28235 0.684999 0.084122 0.233822
4.50480 0.29844 6.90071 0.225064 -0.104646 0.998694
2.22796 2.32667 9.81056 0.590252 0.100432 -0.206823
9.91506 1.56306 8.80461 0.434552 0.379060 -1.424463
8.64238 8.87767 4.03544 0.129708 -0.316508 0.312828
5.65870 1.52244 2.17000 0.100453 -1.961817 -5.357524
10.00446 6.98805 0.39132 -0.094792 -0.072336 -0.146445
8.87305 3.84547 7.28152 -0.204587 0.244216 0.010793
6.10026 2.77386 7.25001 0.039585 -0.040773 0.230917
1.71650 0.68390 2.00500 0.742656 -0.036610 -0.415554
5.63498 8.13985 5.44701 -0.280980 -0.312565 0.338135
0.23946 9.87420 6.30099 -0.937095 0.139454 0.231152
5.02630 8.82222 2.61686 -0.583749 -1.063955 -0.183156
0.32527 7.30020 7.53999 -0.861340 -0.755364 0.099235
8.54370 5.86399 2.92857 -0.328960 -0.017218 0.015804
9.04621 1.42335 1.64084 -1.610919 -0.207743 -0.572332
6.37615 6.92526 9.79561 0.093862 0.309195 0.241345
3.77093 5.90905 10.03223 -0.335357 0.152128 0.091383
5.25465 4.37355 1.35939 -0.242172 0.195596 0.801278
2.72513 0.74766 3.29336 -0.494700 -0.176672 0.447996
2.40636 0.97876 0.55939 -0.858887 -0.178715 0.588791
3.61008 3.23355 9.54180 -0.365787 0.525242 -0.240868
5.27418 4.18068 7.12858 -0.108281 -0.509239 -0.206825
6.28853 8.18464 1.82053 0.121293 -0.001926 -0.028827
5.41008 6.58663 5.90960 -0.165973 0.204774 -0.479676
4.18623 0.58661 8.48984 0.208053 -0.091820 -0.641130
4.69693 1.38742 0.67759 0.984935 0.438525 4.240182
8.63801 7.46218 3.23161 -0.052570 0.137543 0.020981
6.19524 2.27162 8.80053 0.221423 0.309333 -0.479824
5.46605 1.53761 6.39080 0.092570 -0.026683 -0.242051
0.57277 6.71734 9.04687 0.062366 0.156079 0.455442
1.37294 1.79464 8.51376 -0.026768 0.125689 -0.100001
1.04361 8.73027 7.23758 0.351467 0.450074 0.175635
8.81824 7.36217 7.50227 -0.121823 0.185096 0.004093
1.16270 7.38846 1.27773 -0.055145 -0.007558 -0.014714
7.59138 3.03461 6.62015 -0.251897 -0.067956 -0.045924
9.26399 3.08460 8.66409 0.063003 -0.299687 0.385937
7.02191 5.22625 3.16731 -0.025010 0.119971 0.234956
4.73383 8.13832 4.07471 -0.001450 -0.232779 -0.057110
5.14815 8.95925 6.80455 0.226465 -0.287075 -0.166754
9.91976 8.85052 5.11240 -0.211177 -0.275967 -0.423926
3.60162 8.61558 1.80867 -0.010080 -0.098170 0.000837
5.52780 0.12724 2.98730 -0.298670 1.419923 0.274290
0.71013 6.22603 6.37837 -0.010299 -0.415009 -0.226425
10.08141 3.69462 6.16945 0.204229 0.331484 -0.262044
9.60961 5.19785 3.97947 -0.147636 -0.133782 0.214037
9.71793 1.04035 0.15662 0.481547 -0.498115 0.908753
6.65400 9.73702 9.45015 0.308671 -0.223610 -0.164066
8.85729 0.36586 3.19004 -0.057989 0.095784 -0.320047
1.36411 3.65053 0.61105 0.012583 0.133568 -0.006815
9.19334 0.43352 7.51083 -0.185420 -0.118023 0.211608
7.22212 8.98687 5.21105 0.194930 0.128168 -0.149375
7.26596 1.59956 1.13000 0.253894 -0.831028 2.571950
9.01247 5.59519 1.14611 -0.012448 -0.028677 -0.067394
8.79375 8.22434 0.34074 0.006949 0.047728 0.040824
3.27367 0.09316 5.83112 -0.856938 0.932144 -0.739456
1.90262 4.76723 4.51262 0.066531 0.378228 -1.218178
4.34398 4.83792 4.01934 0.281076 -0.857902 0.074091
5.80285 2.69076 3.31437 -0.792728 0.746889 1.648387
0.79422 1.08576 5.43542 0.764796 -0.302743 -0.324014
3.22306 2.69622 4.88011 0.097640 0.331515 -0.083836
2.46965 4.04291 1.51898 -0.186870 0.258822 -0.024668
3.24060 4.13944 4.57110 -1.920467 -1.171305 0.447901
9.16179 9.17187 0.20255 -0.017489 -0.044315 -0.033450
2.83751 9.35849 5.84665 -0.202197 -1.249732 0.201658
5.39893 2.38895 4.21245 0.075469 0.099061 0.211376
7.16232 2.46704 0.44313 0.184161 0.531979 1.291567
0.41868 2.00737 5.65606 -0.348196 0.315328 0.340258
2.18109 4.74306 2.20352 0.255591 0.131697 -0.477341
6.57391 9.29629 8.44804 -0.009594 -0.150974 -0.187301
8.01160 0.93318 3.65903 0.263792 -0.172886 -0.027554
1.04594 4.46350 10.09674 -0.007702 -0.037610 -0.009493
8.36597 0.98014 7.02338 0.252307 -0.157093 0.003779
7.69225 8.87538 6.19794 0.010885 -0.008773 0.027842
9.43086 4.59557 1.02372 -0.040765 0.042554 0.005252
7.59252 0.13942 9.46566 -0.077268 -0.088048 -0.039483
9.70371 0.74356 3.75592 0.416019 0.093847 0.539914
0.49678 3.31746 1.18351 0.099063 0.085241 0.003289
8.74641 9.72122 8.00139 -0.065318 0.023289 0.102629
4.17105 5.80828 4.10443 -0.084593 1.595061 -0.019781
6.87217 10.03502 5.18621 0.005325 -0.050840 0.042824
8.05394 5.57835 0.59520 0.022622 0.007845 -0.015441
4.24951 8.16712 9.00120 -0.101559 -0.284211 0.225616
8.00971 5.87959 5.62363 0.019901 0.021754 0.063313
2.96955 6.32278 2.62760 0.008911 0.141509 -0.092855
1.02137 9.56133 1.96183 -0.154775 -0.132752 -0.023869
9.37477 2.79514 2.15512 -0.077467 -0.237740 -0.159376
1.79234 8.18101 3.61582 0.016896 -0.003769 -0.019347
0.76482 1.77167 2.30579 -0.131028 -0.004890 -0.018018
7.40915 1.58374 2.31778 0.038960 1.977930 -1.534807
1.60654 4.72060 3.49452 0.458317 0.139895 1.604939
3.40431 2.43270 3.91443 1.206021 0.125564 -1.058868
-----------------------------------------------------------------------------------
total drift: -0.001561 -0.023028 -0.014551
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -653.8885817752 eV
energy without entropy= -653.9001967478 energy(sigma->0) = -653.89245343
d Force = 0.8119119E+00[-0.189E+01, 0.352E+01] d Energy = 0.5822494E+00 0.230E+00
d Force =-0.1623574E+02[-0.300E+02,-0.247E+01] d Ewald =-0.1667706E+02 0.441E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.582249 1 .order -0.811912 -3.515852 1.892028
(g-gl).g = 0.434E+01 g.g = 0.408E+01 gl.gl = 0.155E+02
g(Force) = 0.408E+01 g(Stress)= 0.000E+00 ortho =-0.255E+00
gamma = 0.27921
trial = 0.87649
opt step = 0.51575 (harmonic = 0.56984) maximal distance =0.07070722
next E = -654.293949 (d E = -0.98762)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2558470E+00 (-0.8935142E+01)
number of electron 385.9999947 magnetization
augmentation part 18.9882534 magnetization
free energy = -0.654144438311E+03 energy without entropy= -0.654156048304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1874411E+00 (-0.2394324E+00)
number of electron 385.9999947 magnetization
augmentation part 18.9936924 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9014
0.9014
free energy = -0.654331879362E+03 energy without entropy= -0.654343489038E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.3597709E-01 (-0.7275398E-02)
number of electron 385.9999947 magnetization
augmentation part 18.9904918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3055
1.0829 1.5280
free energy = -0.654295902274E+03 energy without entropy= -0.654307511192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.9120411E-02 (-0.5690291E-02)
number of electron 385.9999947 magnetization
augmentation part 18.9843552 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2034
1.6545 0.9779 0.9779
free energy = -0.654286781863E+03 energy without entropy= -0.654298390163E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.6227960E-04 (-0.9912534E-03)
number of electron 385.9999947 magnetization
augmentation part 18.9878015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3100
2.2330 1.1050 1.1050 0.7971
free energy = -0.654286719584E+03 energy without entropy= -0.654298328061E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.7046765E-07 (-0.2234275E-03)
number of electron 385.9999947 magnetization
augmentation part 18.9861178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2938
2.3417 0.9296 0.9296 1.1340 1.1340
free energy = -0.654286719513E+03 energy without entropy= -0.654298328035E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.6298459E-04 (-0.2625639E-04)
number of electron 385.9999947 magnetization
augmentation part 18.9871149 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
2.5880 1.6353 1.1001 1.1001 1.1109 0.7464
free energy = -0.654286656529E+03 energy without entropy= -0.654298264990E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2375372E-04 (-0.1926896E-04)
number of electron 385.9999947 magnetization
augmentation part 18.9871553 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
2.5196 1.4238 1.4238 1.0425 1.0425 0.8601 0.8601
free energy = -0.654286632775E+03 energy without entropy= -0.654298241186E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 5( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4264148E-05 (-0.4937204E-05)
number of electron 385.9999947 magnetization
augmentation part 18.9871553 magnetization
free energy = -0.654286628511E+03 energy without entropy= -0.654298236948E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9080 2 -85.4879 3 -86.5699 4 -86.0695 5 -86.2250
6 -85.9665 7 -86.0300 8 -86.6933 9 -86.1871 10 -86.7109
11 -86.4116 12 -86.2300 13 -86.6506 14 -85.9937 15 -86.4682
16 -86.3308 17 -86.4594 18 -86.8750 19 -85.9523 20 -86.3838
21 -86.4068 22 -86.8462 23 -86.9702 24 -86.5845 25 -85.7685
26 -72.3688 27 -72.7990 28 -72.5984 29 -72.5854 30 -72.3292
31 -72.3412 32 -72.8547 33 -72.5987 34 -72.5962 35 -72.4046
36 -72.2740 37 -72.4916 38 -72.4954 39 -72.8829 40 -72.5301
41 -72.5428 42 -72.7207 43 -72.5700 44 -72.6200 45 -72.8312
46 -72.8025 47 -72.6851 48 -72.8141 49 -72.5008 50 -72.2222
51 -72.7166 52 -72.8691 53 -72.8151 54 -72.9499 55 -72.6989
56 -73.0135 57 -49.7619 58 -50.1035 59 -50.6804 60 -50.1882
61 -49.9006 62 -49.3169 63 -49.9895 64 -64.7366 65 -64.7614
66 -64.5602 67 -65.0434 68 -65.0644 69 -64.8076 70 -64.5777
71 -65.2045 72 -29.5685 73 -35.6074 74 -36.1594 75 -35.7705
76 -34.0532 77 -35.5902 78 -35.9998 79 -33.9854 80 -34.4761
81 -33.7767 82 -34.3037 83 -34.1698 84 -34.1216 85 -34.0740
86 -34.1477 87 -34.1416 88 -34.3475 89 -35.7151 90 -34.2514
91 -34.0508 92 -32.5180 93 -32.6797 94 -32.7612 95 -33.0262
96 -32.5499 97 -32.5123 98 -33.3170 99 -36.1294 100 -36.0366
101 -36.4081
E-fermi : 3.4291 XC(G=0): -9.1493 alpha+bet :-10.1318
Fermi energy: 3.4291088472
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1515 2.00000
2 -17.9972 2.00000
3 -17.8573 2.00000
4 -17.7252 2.00000
5 -17.5674 2.00000
6 -17.4639 2.00000
7 -17.3985 2.00000
8 -17.3122 2.00000
9 -17.1836 2.00000
10 -17.1040 2.00000
11 -17.0677 2.00000
12 -16.9735 2.00000
13 -16.9300 2.00000
14 -16.8856 2.00000
15 -16.8131 2.00000
16 -16.7925 2.00000
17 -16.7414 2.00000
18 -16.6372 2.00000
19 -16.5896 2.00000
20 -16.5031 2.00000
21 -16.4571 2.00000
22 -16.4088 2.00000
23 -16.3984 2.00000
24 -16.3792 2.00000
25 -16.3291 2.00000
26 -16.2462 2.00000
27 -16.2048 2.00000
28 -16.2010 2.00000
29 -16.1769 2.00000
30 -16.0972 2.00000
31 -16.0491 2.00000
32 -14.2800 2.00000
33 -13.9576 2.00000
34 -13.6361 2.00000
35 -13.3430 2.00000
36 -12.9661 2.00000
37 -12.8166 2.00000
38 -12.7732 2.00000
39 -12.6271 2.00000
40 -10.6302 2.00000
41 -9.7522 2.00000
42 -9.6206 2.00000
43 -9.4064 2.00000
44 -9.1562 2.00000
45 -8.9031 2.00000
46 -8.4701 2.00000
47 -7.4673 2.00000
48 -7.3689 2.00000
49 -6.9394 2.00000
50 -6.9027 2.00000
51 -6.7987 2.00000
52 -6.6771 2.00000
53 -6.5309 2.00000
54 -6.3978 2.00000
55 -6.3107 2.00000
56 -6.1089 2.00000
57 -6.0545 2.00000
58 -5.8703 2.00000
59 -5.7916 2.00000
60 -5.6171 2.00000
61 -5.4930 2.00000
62 -5.3791 2.00000
63 -5.2904 2.00000
64 -5.1706 2.00000
65 -5.0909 2.00000
66 -4.9173 2.00000
67 -4.8439 2.00000
68 -4.7907 2.00000
69 -4.7181 2.00000
70 -4.6016 2.00000
71 -4.5242 2.00000
72 -4.4775 2.00000
73 -4.3377 2.00000
74 -4.2154 2.00000
75 -4.1601 2.00000
76 -4.1391 2.00000
77 -4.0862 2.00000
78 -3.9835 2.00000
79 -3.9071 2.00000
80 -3.8473 2.00000
81 -3.7824 2.00000
82 -3.7570 2.00000
83 -3.6647 2.00000
84 -3.6420 2.00000
85 -3.5711 2.00000
86 -3.4648 2.00000
87 -3.4150 2.00000
88 -3.3105 2.00000
89 -3.2955 2.00000
90 -3.2276 2.00000
91 -3.2014 2.00000
92 -3.1340 2.00000
93 -3.0893 2.00000
94 -3.0250 2.00000
95 -2.9486 2.00000
96 -2.9330 2.00000
97 -2.8253 2.00000
98 -2.8156 2.00000
99 -2.6592 2.00000
100 -2.6005 2.00000
101 -2.5945 2.00000
102 -2.5373 2.00000
103 -2.4224 2.00000
104 -2.4104 2.00000
105 -2.3134 2.00000
106 -2.2843 2.00000
107 -2.1615 2.00000
108 -2.0915 2.00000
109 -2.0770 2.00000
110 -2.0258 2.00000
111 -1.9651 2.00000
112 -1.9157 2.00000
113 -1.8951 2.00000
114 -1.8330 2.00000
115 -1.7773 2.00000
116 -1.7305 2.00000
117 -1.6850 2.00000
118 -1.6350 2.00000
119 -1.6019 2.00000
120 -1.5512 2.00000
121 -1.5228 2.00000
122 -1.4451 2.00000
123 -1.3656 2.00000
124 -1.3179 2.00000
125 -1.2858 2.00000
126 -1.2494 2.00000
127 -1.2399 2.00000
128 -1.1961 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4250.23048 -4221.43245 -3633.95636 475.16562 -272.81423 241.36537
Hartree 2599.20469 2518.77251 2935.16996 12.83531 -145.88322 98.18464
E(xc) -1667.05325 -1667.59971 -1667.43539 0.61028 -0.48767 0.69606
Local -3662.53337 -3567.15364 -4554.30206 -428.57209 409.08855 -313.29645
n-local -139.62932 -120.53991 -125.44648 17.84663 -0.65199 -5.32057
augment 95.65465 91.90001 90.63452 -4.11068 -0.31225 -0.65628
Kinetic 6556.09470 6486.58536 6465.08963 -90.11614 10.77692 -17.94658
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.9787048 13.0032446 2.2248959 -16.3410677 -0.2839018 3.0261877
in kB 36.6315402 19.8646625 3.3989061 -24.9637537 -0.4337082 4.6230152
external PRESSURE = 19.9650363 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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0.166E+02 0.750E+01 0.119E+02 -.143E+02 -.721E+01 -.127E+02 -.236E+01 -.403E+00 0.964E+00 -.127E-02 0.855E-03 0.332E-02
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0.483E+02 0.515E+02 -.116E+02 -.427E+02 -.456E+02 0.770E+01 -.602E+01 -.566E+01 0.366E+01 0.241E-02 0.805E-03 0.784E-02
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0.497E+02 -.382E+02 0.348E+02 -.534E+02 0.332E+02 -.417E+02 0.368E+01 0.473E+01 0.694E+01 0.493E-02 0.148E-03 0.744E-02
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0.386E+02 -.400E+02 -.940E+02 -.292E+02 0.258E+02 0.102E+03 -.934E+01 0.144E+02 -.829E+01 0.255E-02 -.983E-03 -.792E-02
0.900E+01 -.315E+02 -.523E+02 -.981E+01 0.314E+02 0.524E+02 -.101E+00 -.347E+00 0.553E+00 -.791E-03 -.142E-02 0.335E-02
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0.311E+02 0.730E+02 -.231E+01 -.344E+02 -.807E+02 0.266E+01 0.318E+01 0.680E+01 -.178E+00 0.787E-03 -.591E-04 0.162E-02
0.589E+01 0.109E+02 -.541E+02 -.867E+01 -.129E+02 0.605E+02 0.282E+01 0.210E+01 -.614E+01 -.379E-03 -.332E-03 0.741E-03
-.166E+02 -.477E+02 0.170E+02 0.162E+02 0.519E+02 -.194E+02 0.543E+00 -.362E+01 0.379E+01 -.105E-02 -.248E-03 -.221E-02
0.248E+02 -.446E+02 -.180E+00 -.276E+02 0.510E+02 0.187E+01 0.271E+01 -.626E+01 -.151E+01 0.611E-03 0.537E-04 0.194E-02
0.261E+02 -.454E+02 -.383E+02 -.277E+02 0.504E+02 0.426E+02 0.187E+01 -.482E+01 -.474E+01 0.639E-03 -.279E-03 -.130E-02
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0.169E+02 -.324E+02 -.276E+02 -.204E+02 0.348E+02 0.300E+02 0.367E+01 -.249E+01 -.231E+01 -.126E-03 -.773E-03 0.455E-04
0.205E+02 -.387E+02 0.333E+02 -.222E+02 0.427E+02 -.368E+02 0.164E+01 -.399E+01 0.342E+01 0.109E-02 -.466E-03 -.153E-02
0.281E+02 -.104E+02 0.261E+02 -.320E+02 0.129E+02 -.285E+02 0.405E+01 -.263E+01 0.236E+01 -.763E-03 0.181E-03 0.147E-02
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0.449E+02 0.889E+00 -.291E+02 -.493E+02 -.260E+01 0.320E+02 0.447E+01 0.176E+01 -.294E+01 0.112E-02 -.871E-04 -.174E-02
0.177E+02 0.306E+02 -.169E+02 -.200E+02 -.350E+02 0.194E+02 0.227E+01 0.441E+01 -.241E+01 -.771E-03 0.132E-03 0.355E-03
0.194E+02 -.606E+02 -.857E+01 -.207E+02 0.685E+02 0.910E+01 0.132E+01 -.738E+01 -.576E+00 -.104E-03 0.765E-03 0.798E-03
-.174E+01 -.461E+02 -.104E+00 0.114E+00 0.511E+02 0.554E-02 0.163E+01 -.505E+01 0.125E+00 -.892E-03 -.497E-03 0.178E-02
0.306E+02 0.184E+02 0.277E+02 -.352E+02 -.186E+02 -.304E+02 0.464E+01 0.188E+00 0.267E+01 -.727E-03 0.245E-03 -.175E-02
0.265E+02 -.535E+01 0.624E+01 -.278E+02 0.806E+01 -.648E+01 0.125E+01 -.296E+01 0.458E+00 0.137E-03 0.541E-03 -.455E-03
0.749E+01 0.437E+01 0.134E+02 -.758E+01 -.451E+01 -.163E+02 0.937E-01 0.152E+00 0.291E+01 -.424E-03 0.154E-03 0.184E-02
0.185E+00 0.806E+01 -.869E+01 0.120E+01 -.107E+02 0.925E+01 -.135E+01 0.278E+01 -.638E+00 0.398E-03 0.992E-04 -.931E-03
0.179E+02 0.176E+02 -.138E+01 -.197E+02 -.206E+02 0.121E+01 0.171E+01 0.284E+01 0.145E+00 0.101E-02 0.366E-03 -.110E-02
0.383E+00 -.240E+02 -.185E+02 0.182E+00 0.266E+02 0.196E+02 -.537E+00 -.273E+01 -.115E+01 0.513E-03 -.401E-03 -.145E-02
0.940E+01 0.434E+01 -.234E+02 -.106E+02 -.321E+01 0.261E+02 0.125E+01 -.114E+01 -.275E+01 0.854E-03 0.870E-04 0.237E-03
0.191E+02 -.199E+02 -.189E+02 -.207E+02 0.224E+02 0.198E+02 0.159E+01 -.249E+01 -.865E+00 0.104E-02 -.188E-03 -.125E-02
-.223E+02 -.937E+01 -.406E+02 0.234E+02 0.107E+02 0.445E+02 -.609E+00 0.790E+00 -.447E+01 -.819E-03 -.438E-03 -.178E-02
0.216E+02 -.298E+01 0.530E+02 -.236E+02 0.287E+01 -.590E+02 0.196E+01 0.280E+00 0.642E+01 0.898E-03 -.994E-04 0.255E-03
-.739E+01 0.813E+00 0.489E+02 0.986E+01 -.219E+01 -.563E+02 -.114E+01 0.171E+01 0.649E+01 -.414E-03 -.103E-03 0.129E-02
-----------------------------------------------------------------------------------------------
0.776E+02 -.115E+03 -.272E+02 -.290E-12 0.351E-12 -.227E-12 -.776E+02 0.115E+03 0.272E+02 -.108E-01 0.206E-02 -.666E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82798 6.81126 9.17240 0.421817 0.222343 -0.386714
8.00287 5.95429 7.12099 0.019097 0.105875 0.078530
3.82596 4.42775 0.53161 0.246832 -0.720369 0.262264
2.35246 7.63260 2.36056 0.161784 0.019074 0.074776
7.05454 8.27721 0.34830 -0.232443 -0.098534 -0.154376
5.69983 5.76444 7.29925 -0.075374 0.174823 0.168900
2.40760 1.20186 4.89322 0.460110 0.591689 -0.256267
5.64082 4.36068 3.00544 0.249104 0.082686 -0.691469
5.44973 0.95792 9.50986 0.233423 -0.166076 -0.268366
0.43655 5.00950 5.28024 0.475530 0.141582 0.030924
4.50502 0.29726 6.90070 0.146904 -0.044778 0.585798
2.22771 2.32448 9.81032 0.389983 0.146818 -0.079989
9.91540 1.56447 8.80153 0.231592 0.180339 -0.728746
8.64175 8.87507 4.03767 0.087217 -0.110885 0.123868
5.66456 1.51236 2.13706 0.558766 -0.881970 -3.317371
10.00256 6.98722 0.39365 -0.061892 -0.028508 -0.109683
8.87682 3.84836 7.27538 -0.217748 0.063894 0.169078
6.10110 2.77652 7.24974 0.021200 -0.127861 0.180818
1.71848 0.68689 2.00297 0.422737 -0.069661 -0.152965
5.63366 8.13741 5.44839 -0.140811 -0.111279 0.136657
0.24268 9.88655 6.29468 -0.665128 -0.154211 0.242339
5.02497 8.82307 2.61515 -0.305528 -0.596781 -0.049417
0.32488 7.28998 7.53717 -0.556245 -0.263815 0.113612
8.54696 5.86311 2.93032 -0.287154 0.004515 -0.039531
9.01416 1.43480 1.64684 -0.779387 -0.302179 -0.516509
6.38397 6.92669 9.79780 -0.116405 0.150545 0.092251
3.75244 5.91862 10.03592 0.118440 -0.020946 -0.041747
5.26178 4.36978 1.34685 -0.290121 0.196791 0.750255
2.72718 0.75185 3.29079 -0.368846 -0.178112 0.368115
2.40305 0.97619 0.56097 -0.413798 -0.048906 0.289561
3.61013 3.22642 9.54007 -0.236371 0.413990 -0.120080
5.27533 4.17973 7.12793 -0.097504 -0.270759 -0.124964
6.28916 8.18512 1.82042 0.066818 -0.016012 -0.021560
5.41349 6.59259 5.91159 -0.163011 -0.016674 -0.307494
4.18745 0.58558 8.48874 0.086362 -0.029338 -0.343993
4.75621 1.38953 0.73690 -0.144746 0.273876 2.145347
8.63919 7.46248 3.23163 -0.054673 0.070495 0.012450
6.19792 2.27120 8.80309 0.069105 0.206088 -0.370163
5.46443 1.54050 6.38870 0.078442 -0.069974 -0.101351
0.57508 6.71221 9.05316 0.011839 0.190838 0.148528
1.37231 1.79268 8.51677 -0.010373 0.096733 -0.144490
1.06707 8.73584 7.24388 -0.192423 0.170788 -0.001229
8.81605 7.36010 7.50290 -0.026459 0.130157 -0.014504
1.16572 7.38879 1.27614 -0.102989 -0.016147 -0.006681
7.59109 3.03489 6.61977 -0.142193 -0.035907 -0.023426
9.26377 3.08472 8.66587 0.040720 -0.167384 0.171754
7.02908 5.22534 3.16539 -0.130091 0.109600 0.188291
4.73348 8.14193 4.07265 0.015555 -0.210648 0.028541
5.14985 8.95796 6.80378 0.085485 -0.136153 -0.082126
9.91676 8.84915 5.11146 -0.053974 -0.133990 -0.208179
3.60144 8.61641 1.81015 -0.017153 -0.081281 -0.036149
5.54198 0.14207 2.97550 -0.520664 0.442403 0.389778
0.71075 6.21809 6.36666 -0.013884 -0.116145 0.074596
10.08612 3.69922 6.16317 0.053891 0.106075 -0.053753
9.61623 5.19884 3.97745 -0.189909 -0.114478 0.218227
9.69741 1.04355 0.17269 0.734071 -0.349865 0.128489
6.65508 9.73880 9.45344 0.157623 -0.169689 -0.175196
8.84969 0.36863 3.18230 0.120323 0.004404 -0.018372
1.36402 3.65212 0.61264 0.018193 0.035516 -0.025270
9.18963 0.43620 7.50992 -0.039758 -0.107166 0.130079
7.22310 8.98780 5.21040 0.092784 0.048004 -0.066675
7.29021 1.62669 1.15888 -0.453964 -1.111360 1.040724
9.01166 5.59395 1.14635 0.016548 0.013845 -0.051035
8.79159 8.22534 0.34071 0.073358 0.000200 0.022466
3.27014 0.11130 5.82082 -0.413690 0.193380 -0.202774
1.89271 4.74946 4.50639 0.351084 0.485999 -0.410937
4.34630 4.84011 4.04930 0.269511 -0.551153 -0.462280
5.82204 2.68577 3.31844 -0.876242 0.458641 0.780685
0.81785 1.09667 5.42285 -0.031114 -0.369429 0.083331
3.20011 2.69730 4.90486 0.435818 0.330704 -0.535373
2.46338 4.04249 1.52723 0.036550 0.170152 -0.197927
3.21052 4.11673 4.54907 -0.907488 -0.451801 0.712724
9.16256 9.17202 0.20214 -0.030588 -0.030164 -0.009954
2.83647 9.36730 5.84449 -0.099964 -0.932313 0.167719
5.39950 2.38810 4.20447 0.035863 0.064366 0.290462
7.16680 2.44756 0.42137 0.120265 0.593560 1.385153
0.41588 2.01115 5.65669 -0.159895 0.093934 0.187516
2.17587 4.73643 2.21493 0.236529 0.201245 -0.479715
6.57487 9.29753 8.44964 -0.022349 -0.118242 -0.144224
8.00869 0.93494 3.65626 0.218753 -0.139385 0.021367
1.04493 4.46231 10.09700 0.008198 0.004766 -0.016633
8.36251 0.98249 7.02418 0.224833 -0.143295 -0.007180
7.69261 8.87543 6.19839 -0.001507 -0.004665 0.006049
9.43160 4.59586 1.02371 -0.039536 0.018147 0.004692
7.59391 0.13958 9.46451 -0.080760 -0.053285 0.004708
9.70402 0.74415 3.75176 0.235107 0.036871 0.400896
0.49692 3.31782 1.18298 0.056080 0.047859 0.009698
8.74744 9.72227 7.99963 -0.061412 -0.009875 0.097997
4.16660 5.83201 4.10433 0.013022 0.571638 -0.042651
6.87217 10.03452 5.18590 0.002088 -0.019904 0.029215
8.05381 5.57858 0.59538 0.015446 0.000255 -0.012012
4.25064 8.17119 8.99635 -0.083407 -0.252380 0.221749
8.00994 5.87957 5.62348 0.006992 0.012776 0.039571
2.96768 6.32189 2.62830 0.035297 0.111613 -0.073962
1.02227 9.56267 1.96185 -0.114578 -0.110448 -0.019630
9.37022 2.79406 2.15324 0.027973 -0.119842 -0.061848
1.79119 8.18145 3.61641 0.032417 -0.013033 -0.028152
0.76473 1.77140 2.30565 -0.077257 -0.002136 -0.011548
7.35969 1.54529 2.29206 0.442577 2.107682 -0.500145
1.61896 4.71383 3.51786 0.002954 0.173373 0.428558
3.36829 2.41353 3.93210 1.327797 0.328246 -0.932324
-----------------------------------------------------------------------------------
total drift: 0.007499 -0.015093 -0.013655
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -654.2866285107 eV
energy without entropy= -654.2982369482 energy(sigma->0) = -654.29049799
d Force = 0.3864591E+00[-0.579E-02, 0.779E+00] d Energy = 0.3980467E+00-0.116E-01
d Force = 0.1014576E+02[ 0.794E+01, 0.123E+02] d Ewald = 0.1017189E+02-0.261E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.5328239E+00 (-0.2427495E+02)
number of electron 386.0000054 magnetization
augmentation part 18.9624063 magnetization
free energy = -0.654819456646E+03 energy without entropy= -0.654841266511E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.3543929E+00 (-0.5450975E+00)
number of electron 386.0000054 magnetization
augmentation part 19.0175792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
0.8808
free energy = -0.655173849530E+03 energy without entropy= -0.655208202343E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.7478947E-01 (-0.2234154E-01)
number of electron 386.0000054 magnetization
augmentation part 18.9880544 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2557
1.1417 1.3698
free energy = -0.655099060062E+03 energy without entropy= -0.655137654837E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2364785E-01 (-0.1278532E-01)
number of electron 386.0000054 magnetization
augmentation part 18.9759886 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2609
1.8637 0.9596 0.9596
free energy = -0.655075412217E+03 energy without entropy= -0.655113897735E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4912
total energy-change (2. order) : 0.5764916E-03 (-0.2421495E-02)
number of electron 386.0000054 magnetization
augmentation part 18.9766826 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2779
2.2273 1.0667 1.0667 0.7511
free energy = -0.655074835725E+03 energy without entropy= -0.655113202523E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) :-0.8278760E-04 (-0.1119412E-02)
number of electron 386.0000054 magnetization
augmentation part 18.9788472 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2674
2.3896 1.0974 1.0974 0.8764 0.8764
free energy = -0.655074918513E+03 energy without entropy= -0.655113329679E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4896
total energy-change (2. order) : 0.1749522E-03 (-0.1133157E-03)
number of electron 386.0000054 magnetization
augmentation part 18.9783831 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3094
2.5305 1.3133 1.3133 0.9862 0.9862 0.7271
free energy = -0.655074743561E+03 energy without entropy= -0.655113195093E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.6971627E-04 (-0.6735075E-04)
number of electron 386.0000054 magnetization
augmentation part 18.9789542 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3219
2.6642 1.6933 1.2795 0.9498 0.9498 0.8581 0.8581
free energy = -0.655074673844E+03 energy without entropy= -0.655113185855E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 6( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.9503452E-05 (-0.9046900E-05)
number of electron 386.0000054 magnetization
augmentation part 18.9789542 magnetization
free energy = -0.655074664341E+03 energy without entropy= -0.655113195968E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8187 2 -85.4782 3 -86.5175 4 -86.0176 5 -86.3717
6 -85.9131 7 -86.0175 8 -86.2482 9 -86.6112 10 -86.7562
11 -86.3899 12 -86.3317 13 -86.6829 14 -85.9028 15 -86.3362
16 -86.3223 17 -86.4719 18 -86.8492 19 -85.8888 20 -86.3179
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soft charge-density along one line, spin component 1
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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 492.47108 492.47108 492.47108
Ewald -4259.80394 -4228.35928 -3603.62864 498.56892 -265.21307 255.02706
Hartree 2580.71722 2539.24846 2951.17942 38.66583 -143.82625 110.41649
E(xc) -1666.88438 -1667.21491 -1667.28733 0.61875 -0.39822 0.78463
Local -3634.56863 -3582.85109 -4600.56704 -479.87557 402.85754 -336.84447
n-local -137.11797 -122.40843 -122.78677 17.87711 -1.22601 -6.59704
augment 95.53188 92.12622 90.54966 -4.06874 -0.28555 -0.63002
Kinetic 6554.06510 6484.16421 6463.96202 -89.63750 6.93551 -20.61607
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.4103396 7.1762531 3.8923983 -17.8512016 -1.1560681 1.5405799
in kB 37.2909356 10.9629443 5.9462989 -27.2707393 -1.7660902 2.3534973
external PRESSURE = 18.0667263 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.692E+02 -.116E+03 -.342E+02 0.190E-12 0.146E-12 -.711E-13 -.692E+02 0.116E+03 0.342E+02 0.220E-03 0.154E-01 -.278E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83561 6.80906 9.16615 0.041804 0.065496 -0.447525
8.00634 5.96356 7.12613 -0.350738 -0.160897 -0.041592
3.83726 4.41116 0.53764 0.262808 0.163722 0.270013
2.35738 7.63533 2.36185 -0.211683 -0.132824 -0.078884
7.04666 8.27842 0.34308 0.101759 -0.464325 0.117995
5.69138 5.76630 7.29993 0.061035 0.044787 -0.168920
2.40970 1.21383 4.89297 -0.015497 0.121888 0.105035
5.63933 4.36910 3.00136 0.390185 -0.523657 -0.136318
5.47218 0.95136 9.49848 -1.134766 0.435733 0.610205
0.44947 5.02194 5.28409 0.144090 -0.113648 0.092933
4.51045 0.29701 6.92344 -0.398357 -0.414529 -1.200856
2.24315 2.33293 9.80752 -0.288900 -0.275145 -0.081341
9.92396 1.56970 8.77712 0.377279 -0.095358 -0.311480
8.64592 8.87404 4.03968 -0.024626 -0.119210 0.085841
5.67888 1.49080 2.04971 -0.420520 -0.483770 1.200004
10.00254 6.98716 0.38646 0.046500 -0.022779 0.149692
8.86363 3.84721 7.28965 0.067089 0.241711 -0.345304
6.10086 2.76821 7.25710 -0.097585 0.356625 -0.918150
1.73240 0.68043 1.99958 -0.202301 -0.092166 0.509770
5.62985 8.13616 5.45196 0.022012 -0.222166 -0.070428
0.21282 9.86505 6.31201 -0.286210 0.238012 -0.387222
5.01478 8.79884 2.61538 0.130356 0.412923 0.346904
0.30378 7.29258 7.54512 -0.036047 -0.254081 -0.052234
8.53172 5.86439 2.92659 -0.064373 0.015304 0.261033
9.02418 1.40870 1.61925 -0.439846 -0.381351 -0.113348
6.36963 6.93073 9.79862 0.352658 0.248072 0.201070
3.78027 5.90579 10.02967 0.003821 -0.240449 0.123796
5.24157 4.38215 1.39172 -0.111392 0.094627 -0.476581
2.71030 0.73968 3.30830 -0.362792 -0.157976 0.074032
2.39115 0.97752 0.57023 -0.248385 0.225899 -0.494777
3.60089 3.25143 9.53759 0.075917 -0.031182 -0.534262
5.27010 4.17041 7.12389 -0.046193 -0.083812 -0.043759
6.29096 8.18389 1.81972 0.106298 0.025611 -0.160519
5.40288 6.58446 5.89716 -0.105228 -0.081535 -0.047346
4.18927 0.58573 8.47677 0.273751 0.187877 0.788352
4.67612 1.39751 0.74564 1.187192 -0.199496 0.127870
8.63559 7.46483 3.23209 -0.066215 -0.104027 -0.084738
6.19723 2.27973 8.78551 0.042507 -0.367298 0.820774
5.46950 1.53416 6.38740 0.019964 -0.128254 0.056747
0.57263 6.72606 9.05102 0.051830 0.048142 0.313033
1.37269 1.79889 8.50738 0.479307 0.228443 0.021017
1.03013 8.73547 7.23592 0.203903 -0.095172 0.409818
8.81778 7.36775 7.50154 -0.467772 0.207232 0.042940
1.15793 7.38776 1.27788 0.092667 -0.006523 0.115464
7.58594 3.03315 6.61934 -0.032926 -0.022613 0.092227
9.26563 3.07808 8.67031 -0.106847 -0.072608 0.244651
7.01502 5.23074 3.17511 0.389697 0.375981 0.063237
4.73452 8.12922 4.07635 -0.083525 -0.292174 -0.066418
5.15104 8.95430 6.80156 0.086096 -0.044833 0.202710
9.91843 8.84567 5.10456 -0.111173 -0.291915 -0.128305
3.60100 8.61222 1.80689 -0.129105 -0.102212 -0.196373
5.50396 0.14061 3.00545 -0.350646 0.823600 -0.746423
0.70944 6.22355 6.38426 0.016403 -0.301958 -0.127982
10.08230 3.69756 6.16898 0.122309 0.437830 -0.091986
9.60055 5.19315 3.98846 -0.038816 -0.037180 0.174018
9.75168 1.02596 0.15749 0.029877 -0.195453 0.393382
6.65984 9.72998 9.44251 0.024860 -0.034486 -0.052642
8.86390 0.36532 3.19131 0.163043 0.175671 -0.317150
1.36483 3.65150 0.60967 0.083445 0.109785 -0.102458
9.19275 0.42868 7.51611 -0.376454 -0.062477 0.234277
7.22547 8.98849 5.20863 -0.029590 0.000895 0.023079
7.24214 1.54949 1.16299 1.157706 1.109144 0.617014
9.01332 5.59604 1.14407 -0.106354 -0.035263 -0.030396
8.79715 8.22409 0.34162 -0.470543 0.057549 -0.029477
3.25852 0.09602 5.82589 -0.269601 -0.216765 0.222712
1.91878 4.79064 4.49827 -0.565105 0.406597 -0.251618
4.35385 4.81597 3.99372 -1.343854 0.994792 1.143590
5.76393 2.70984 3.34362 0.115077 -1.197022 -1.999773
0.78696 1.06863 5.44188 0.955131 0.660314 -0.310966
3.24585 2.70878 4.85300 -0.297128 -0.551691 -0.277573
2.47268 4.04962 1.50918 -0.272088 -0.043343 -0.044846
3.21309 4.12772 4.60440 0.161147 -0.012571 -1.035864
9.16040 9.17066 0.20227 0.071189 0.039335 -0.042017
2.83390 9.32006 5.85372 0.253369 0.194396 0.080844
5.40018 2.39167 4.22576 -0.173178 -0.253810 0.734480
7.16584 2.49506 0.50245 0.259868 -0.601126 1.543091
0.41319 2.01005 5.66317 -0.155925 -0.320443 0.200224
2.19160 4.75257 2.18198 0.198707 0.316871 -0.207358
6.57280 9.29138 8.44204 -0.000382 -0.116205 -0.233672
8.02084 0.92732 3.66057 0.112131 -0.108817 -0.036050
1.04652 4.46399 10.09603 -0.020806 -0.023324 -0.034308
8.37558 0.97398 7.02290 0.078183 -0.065787 -0.066235
7.69209 8.87518 6.19806 -0.001593 -0.006839 -0.004210
9.42914 4.59620 1.02390 -0.012989 0.011990 0.002486
7.58903 0.13731 9.46614 0.128240 -0.024167 -0.078407
9.71276 0.74483 3.77254 0.209673 -0.016050 0.249589
0.49892 3.31922 1.18402 0.119601 0.042331 -0.003303
8.74377 9.72057 8.00564 -0.089757 -0.007666 0.186883
4.17269 5.82438 4.10280 0.221113 -0.204339 -0.192446
6.87225 10.03438 5.18742 -0.007435 -0.016620 0.002199
8.05457 5.57830 0.59469 0.005285 0.002184 -0.038584
4.24598 8.15629 9.01105 -0.128501 -0.081563 0.170982
8.00992 5.88009 5.62521 0.036629 0.021349 0.133016
2.97140 6.32734 2.62455 0.054506 0.052666 -0.069571
1.01669 9.55671 1.96107 -0.007084 0.016248 -0.029845
9.37701 2.79077 2.15321 -0.340397 -0.484824 -0.373890
1.79389 8.18039 3.61458 0.023535 0.012272 0.007614
0.76185 1.77166 2.30537 0.064810 -0.176119 -0.065074
7.43899 1.67538 2.30496 -0.299670 1.677608 -0.839658
1.60347 4.72906 3.50517 0.463996 0.071854 0.972160
3.46506 2.45034 3.87372 1.060540 0.300527 -0.218341
-----------------------------------------------------------------------------------
total drift: -0.024860 -0.010889 -0.021514
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.0746643409 eV
energy without entropy= -655.1131959683 energy(sigma->0) = -655.08750822
d Force = 0.7670632E+00[-0.339E+00, 0.187E+01] d Energy = 0.7880358E+00-0.210E-01
d Force =-0.1394001E+02[-0.154E+02,-0.125E+02] d Ewald =-0.1382735E+02-0.113E+00
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.788036 1 .order -0.767063 -1.873061 0.338935
(g-gl).g = 0.230E+01 g.g = 0.232E+01 gl.gl = 0.408E+01
g(Force) = 0.232E+01 g(Stress)= 0.000E+00 ortho = 0.161E-01
gamma = 0.56339
trial = 0.80434
opt step = 0.68680 (harmonic = 0.68110) maximal distance =0.11107626
next E = -655.099363 (d E = -0.81273)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2001937E-01 (-0.5211626E+00)
number of electron 386.0000028 magnetization
augmentation part 18.9829853 magnetization
free energy = -0.655094693210E+03 energy without entropy= -0.655134410578E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) :-0.7169947E-02 (-0.1087581E-01)
number of electron 386.0000028 magnetization
augmentation part 18.9809030 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
0.9103
free energy = -0.655101863157E+03 energy without entropy= -0.655141515640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1488316E-02 (-0.4611983E-03)
number of electron 386.0000028 magnetization
augmentation part 18.9814509 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1511
1.1511 1.1511
free energy = -0.655100374841E+03 energy without entropy= -0.655139941551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.4512994E-03 (-0.2329322E-03)
number of electron 386.0000028 magnetization
augmentation part 18.9812008 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
1.9099 0.9113 0.9113
free energy = -0.655099923542E+03 energy without entropy= -0.655139356226E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.1683410E-04 (-0.4499994E-04)
number of electron 386.0000028 magnetization
augmentation part 18.9814018 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2941
2.2732 1.0885 1.0885 0.7261
free energy = -0.655099906708E+03 energy without entropy= -0.655139287425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.5278307E-06 (-0.1786953E-04)
number of electron 386.0000028 magnetization
augmentation part 18.9814062 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2336
2.3885 1.1544 1.1544 0.7353 0.7353
free energy = -0.655099906180E+03 energy without entropy= -0.655139274564E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 7( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2976
total energy-change (2. order) : 0.3457259E-05 (-0.2102380E-05)
number of electron 386.0000028 magnetization
augmentation part 18.9814062 magnetization
free energy = -0.655099902723E+03 energy without entropy= -0.655139261280E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8132 2 -85.4534 3 -86.5259 4 -86.0226 5 -86.3528
6 -85.8931 7 -86.0176 8 -86.3173 9 -86.5593 10 -86.7361
11 -86.3931 12 -86.3221 13 -86.6842 14 -85.9193 15 -86.3711
16 -86.3246 17 -86.4564 18 -86.8496 19 -85.9056 20 -86.3198
21 -86.2792 22 -86.7568 23 -86.9121 24 -86.5907 25 -86.0903
26 -72.4350 27 -72.6810 28 -72.6314 29 -72.4947 30 -72.3516
31 -72.4678 32 -72.7772 33 -72.6433 34 -72.4806 35 -72.5921
36 -72.3969 37 -72.4535 38 -72.7431 39 -72.8611 40 -72.5752
41 -72.5465 42 -72.7289 43 -72.6499 44 -72.5549 45 -72.8126
46 -72.9031 47 -72.6497 48 -72.7365 49 -72.5012 50 -72.1666
51 -72.7428 52 -72.5160 53 -72.8015 54 -72.8368 55 -72.6308
56 -73.0996 57 -50.0418 58 -50.0774 59 -50.6687 60 -50.2024
61 -49.8453 62 -49.8801 63 -50.0311 64 -64.7835 65 -64.6180
66 -64.6399 67 -64.7644 68 -64.7080 69 -64.6778 70 -64.6495
71 -65.1377 72 -29.5083 73 -35.6912 74 -35.7826 75 -35.5995
76 -34.1025 77 -35.3803 78 -35.9744 79 -34.2792 80 -34.4176
81 -33.7552 82 -34.3817 83 -34.1403 84 -34.1682 85 -34.4132
86 -34.0406 87 -34.1467 88 -34.4400 89 -35.3039 90 -34.1733
91 -34.1019 92 -32.5129 93 -32.6192 94 -32.7047 95 -32.9273
96 -32.6357 97 -32.4690 98 -33.1857 99 -35.9843 100 -35.9128
101 -36.0979
E-fermi : 2.7025 XC(G=0): -9.1499 alpha+bet :-10.1318
Fermi energy: 2.7024946748
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2016 2.00000
2 -17.9085 2.00000
3 -17.8783 2.00000
4 -17.7957 2.00000
5 -17.6139 2.00000
6 -17.4704 2.00000
7 -17.3307 2.00000
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10 -17.1056 2.00000
11 -17.0189 2.00000
12 -16.9804 2.00000
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17 -16.6916 2.00000
18 -16.6334 2.00000
19 -16.5881 2.00000
20 -16.5558 2.00000
21 -16.4851 2.00000
22 -16.4242 2.00000
23 -16.4145 2.00000
24 -16.3995 2.00000
25 -16.3803 2.00000
26 -16.2750 2.00000
27 -16.2624 2.00000
28 -16.2285 2.00000
29 -16.1948 2.00000
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32 -14.1692 2.00000
33 -13.9157 2.00000
34 -13.3550 2.00000
35 -12.9812 2.00000
36 -12.8642 2.00000
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38 -12.5256 2.00000
39 -12.3847 2.00000
40 -10.7843 2.00000
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44 -9.3128 2.00000
45 -8.9489 2.00000
46 -8.4725 2.00000
47 -7.4172 2.00000
48 -7.3210 2.00000
49 -6.9112 2.00000
50 -6.8860 2.00000
51 -6.7927 2.00000
52 -6.6516 2.00000
53 -6.4889 2.00000
54 -6.3889 2.00000
55 -6.3621 2.00000
56 -6.0816 2.00000
57 -6.0063 2.00000
58 -5.8261 2.00000
59 -5.7764 2.00000
60 -5.5806 2.00000
61 -5.4651 2.00000
62 -5.3610 2.00000
63 -5.2902 2.00000
64 -5.1461 2.00000
65 -5.0542 2.00000
66 -4.9594 2.00000
67 -4.8295 2.00000
68 -4.7647 2.00000
69 -4.6758 2.00000
70 -4.5318 2.00000
71 -4.5049 2.00000
72 -4.4433 2.00000
73 -4.3019 2.00000
74 -4.2096 2.00000
75 -4.1119 2.00000
76 -4.0676 2.00000
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78 -3.9341 2.00000
79 -3.9235 2.00000
80 -3.8411 2.00000
81 -3.7611 2.00000
82 -3.7412 2.00000
83 -3.6783 2.00000
84 -3.6240 2.00000
85 -3.5531 2.00000
86 -3.4460 2.00000
87 -3.4224 2.00000
88 -3.3943 2.00000
89 -3.2729 2.00000
90 -3.2369 2.00000
91 -3.2274 2.00000
92 -3.1037 2.00000
93 -3.0815 2.00000
94 -3.0279 2.00000
95 -2.9616 2.00000
96 -2.8904 2.00000
97 -2.8177 2.00000
98 -2.7705 2.00000
99 -2.6611 2.00000
100 -2.6242 2.00000
101 -2.5795 2.00000
102 -2.5043 2.00000
103 -2.4306 2.00000
104 -2.3560 2.00000
105 -2.3026 2.00000
106 -2.2551 2.00000
107 -2.1541 2.00000
108 -2.1289 2.00000
109 -2.0751 2.00000
110 -2.0075 2.00000
111 -1.9672 2.00000
112 -1.8754 2.00000
113 -1.8477 2.00000
114 -1.8174 2.00000
115 -1.7925 2.00000
116 -1.7453 2.00000
117 -1.6786 2.00000
118 -1.6416 2.00000
119 -1.5716 2.00000
120 -1.5469 2.00000
121 -1.5077 2.00000
122 -1.4143 2.00000
123 -1.3849 2.00000
124 -1.3475 2.00000
125 -1.3135 2.00000
126 -1.2527 2.00000
127 -1.2393 2.00000
128 -1.1955 2.00000
129 -1.1665 2.00000
130 -1.0759 2.00000
131 -1.0048 2.00000
132 -0.9684 2.00000
133 -0.9465 2.00000
134 -0.9030 2.00000
135 -0.8423 2.00000
136 -0.8306 2.00000
137 -0.7979 2.00000
138 -0.7509 2.00000
139 -0.7254 2.00000
140 -0.6668 2.00000
141 -0.6090 2.00000
142 -0.5925 2.00000
143 -0.5506 2.00000
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145 -0.4658 2.00000
146 -0.4326 2.00000
147 -0.4275 2.00000
148 -0.3435 2.00000
149 -0.3397 2.00000
150 -0.2840 2.00000
151 -0.2737 2.00000
152 -0.2576 2.00000
153 -0.1866 2.00000
154 -0.1548 2.00000
155 -0.1249 2.00000
156 -0.1226 2.00000
157 -0.0571 2.00000
158 -0.0410 2.00000
159 -0.0030 2.00000
160 0.0643 2.00000
161 0.0704 2.00000
162 0.1109 2.00000
163 0.1811 2.00000
164 0.2149 2.00000
165 0.2961 2.00000
166 0.3465 2.00000
167 0.3777 2.00000
168 0.4221 2.00000
169 0.4604 2.00000
170 0.5283 2.00000
171 0.5666 2.00000
172 0.6014 2.00000
173 0.6203 2.00000
174 0.6838 2.00000
175 0.7112 2.00000
176 0.7861 2.00000
177 0.8845 2.00000
178 0.9691 2.00000
179 1.0084 2.00000
180 1.0504 2.00000
181 1.1035 2.00000
182 1.2141 2.00000
183 1.3638 2.00000
184 1.4186 2.00000
185 1.5313 2.00000
186 1.7029 2.00000
187 1.7709 2.00000
188 1.7982 2.00000
189 2.1064 2.00021
190 2.1744 2.00121
191 2.3608 2.03636
192 2.4961 2.05630
193 2.5825 1.84002
194 6.4230 -0.00000
195 6.6843 -0.00000
196 6.9514 -0.00000
197 7.0993 -0.00000
198 7.3404 -0.00000
199 7.3559 -0.00000
200 7.6156 -0.00000
201 7.7157 -0.00000
202 7.9731 -0.00000
203 8.0312 0.00000
204 8.0404 0.00000
205 8.1605 0.00000
206 8.2239 0.00000
207 8.2872 0.00000
208 8.4564 0.00000
209 8.5124 0.00000
210 8.5612 0.00000
211 8.6119 0.00000
212 8.6458 0.00000
213 8.7954 0.00000
214 8.8859 0.00000
215 8.9438 0.00000
216 8.9813 0.00000
217 9.0720 0.00000
218 9.1376 0.00000
219 9.1899 0.00000
220 9.2672 0.00000
221 9.3788 0.00000
222 9.4095 0.00000
223 9.4530 0.00000
224 9.5171 0.00000
225 9.5533 0.00000
226 9.5938 0.00000
227 9.6490 0.00000
228 9.7409 0.00000
229 9.8007 0.00000
230 9.8383 0.00000
231 9.8576 0.00000
232 9.9034 0.00000
233 9.9424 0.00000
234 10.0525 0.00000
235 10.0843 0.00000
236 10.1774 0.00000
237 10.2226 0.00000
238 10.2692 0.00000
239 10.3223 0.00000
240 10.4049 0.00000
241 10.4428 0.00000
242 10.4875 0.00000
243 10.5534 0.00000
244 10.5583 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1837 2.00000
2 -17.9617 2.00000
3 -17.8627 2.00000
4 -17.8106 2.00000
5 -17.5613 2.00000
6 -17.4470 2.00000
7 -17.3363 2.00000
8 -17.2893 2.00000
9 -17.2321 2.00000
10 -17.0818 2.00000
11 -17.0221 2.00000
12 -16.9742 2.00000
13 -16.9521 2.00000
14 -16.9134 2.00000
15 -16.8158 2.00000
16 -16.7633 2.00000
17 -16.7041 2.00000
18 -16.6371 2.00000
19 -16.5723 2.00000
20 -16.5610 2.00000
21 -16.4762 2.00000
22 -16.4305 2.00000
23 -16.4170 2.00000
24 -16.3927 2.00000
25 -16.3825 2.00000
26 -16.2858 2.00000
27 -16.2592 2.00000
28 -16.2225 2.00000
29 -16.1946 2.00000
30 -16.1215 2.00000
31 -16.0363 2.00000
32 -14.1649 2.00000
33 -13.9147 2.00000
34 -13.3515 2.00000
35 -12.9945 2.00000
36 -12.8655 2.00000
37 -12.7638 2.00000
38 -12.5248 2.00000
39 -12.3891 2.00000
40 -10.7841 2.00000
41 -9.9011 2.00000
42 -9.6856 2.00000
43 -9.4775 2.00000
44 -9.3156 2.00000
45 -8.9471 2.00000
46 -8.4539 2.00000
47 -7.3443 2.00000
48 -7.2964 2.00000
49 -7.0071 2.00000
50 -6.8980 2.00000
51 -6.7297 2.00000
52 -6.6554 2.00000
53 -6.4874 2.00000
54 -6.3657 2.00000
55 -6.3167 2.00000
56 -6.1391 2.00000
57 -6.0891 2.00000
58 -5.9242 2.00000
59 -5.7936 2.00000
60 -5.6461 2.00000
61 -5.4841 2.00000
62 -5.3314 2.00000
63 -5.2681 2.00000
64 -5.0749 2.00000
65 -4.9666 2.00000
66 -4.9418 2.00000
67 -4.8574 2.00000
68 -4.8277 2.00000
69 -4.6401 2.00000
70 -4.5631 2.00000
71 -4.5250 2.00000
72 -4.4055 2.00000
73 -4.2326 2.00000
74 -4.1889 2.00000
75 -4.1276 2.00000
76 -4.0651 2.00000
77 -4.0150 2.00000
78 -3.9418 2.00000
79 -3.8696 2.00000
80 -3.8185 2.00000
81 -3.7486 2.00000
82 -3.7179 2.00000
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84 -3.6361 2.00000
85 -3.5595 2.00000
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96 -2.9048 2.00000
97 -2.8292 2.00000
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102 -2.5259 2.00000
103 -2.4448 2.00000
104 -2.4050 2.00000
105 -2.3442 2.00000
106 -2.2650 2.00000
107 -2.1752 2.00000
108 -2.1130 2.00000
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114 -1.8158 2.00000
115 -1.7527 2.00000
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118 -1.6039 2.00000
119 -1.5863 2.00000
120 -1.5432 2.00000
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125 -1.3393 2.00000
126 -1.2732 2.00000
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128 -1.1720 2.00000
129 -1.1218 2.00000
130 -1.0804 2.00000
131 -1.0436 2.00000
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160 0.0612 2.00000
161 0.1191 2.00000
162 0.1429 2.00000
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165 0.2903 2.00000
166 0.3117 2.00000
167 0.3800 2.00000
168 0.4185 2.00000
169 0.4995 2.00000
170 0.5117 2.00000
171 0.5715 2.00000
172 0.6199 2.00000
173 0.6809 2.00000
174 0.6862 2.00000
175 0.7336 2.00000
176 0.7772 2.00000
177 0.8895 2.00000
178 0.9479 2.00000
179 0.9830 2.00000
180 1.0679 2.00000
181 1.1235 2.00000
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184 1.3944 2.00000
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187 1.6520 2.00000
188 1.8560 2.00000
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190 2.2007 2.00223
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.1873 2.00000
2 -17.9279 2.00000
3 -17.8559 2.00000
4 -17.8135 2.00000
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36 -12.8637 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.704 26.098 -0.006 0.015 0.001 -0.012 0.028 0.002
26.098 36.418 -0.009 0.021 0.002 -0.017 0.039 0.003
-0.006 -0.009 4.215 -0.002 0.002 7.857 -0.004 0.004
0.015 0.021 -0.002 4.216 0.000 -0.004 7.859 0.000
0.001 0.002 0.002 0.000 4.219 0.004 0.000 7.864
-0.012 -0.017 7.857 -0.004 0.004 14.656 -0.006 0.007
0.028 0.039 -0.004 7.859 0.000 -0.006 14.660 0.001
0.002 0.003 0.004 0.000 7.864 0.007 0.001 14.670
total augmentation occupancy for first ion, spin component: 1
9.589 -4.666 -0.780 1.835 0.363 0.355 -0.726 -0.161
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-0.780 0.610 4.339 -0.558 0.558 -1.178 0.259 -0.294
1.835 -1.345 -0.558 3.826 -0.262 0.259 -1.056 0.084
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0.355 -0.256 -1.178 0.259 -0.294 0.338 -0.101 0.128
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-0.161 0.112 -0.294 0.084 -1.841 0.128 -0.030 0.624
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4258.66075 -4227.60488 -3607.73506 495.08057 -266.55901 252.92468
Hartree 2583.20160 2536.32960 2948.74434 34.82463 -144.19072 108.46843
E(xc) -1666.91800 -1667.28272 -1667.31711 0.61655 -0.41203 0.77277
Local -3638.27609 -3580.40531 -4593.92309 -472.22417 404.04339 -333.03011
n-local -137.62558 -122.22815 -123.29124 17.87564 -1.13092 -6.42298
augment 95.56907 92.11260 90.58241 -4.07478 -0.28900 -0.63192
Kinetic 6554.48594 6484.56223 6464.00887 -89.69021 7.45385 -20.24920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.2472699 7.9544537 3.5402011 -17.5917763 -1.0844443 1.8316605
in kB 37.0418190 12.1517777 5.4082580 -26.8744232 -1.6566726 2.7981723
external PRESSURE = 18.2006182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.635E+02 -.307E+02 0.932E+02 -.638E+02 0.326E+02 -.972E+02 0.378E+00 -.185E+01 0.347E+01 -.888E-03 0.205E-03 0.985E-03
0.467E+02 0.545E+02 -.187E+02 -.498E+02 -.587E+02 0.144E+02 0.284E+01 0.411E+01 0.435E+01 -.234E-03 0.101E-02 -.219E-02
0.963E+00 -.556E+02 0.153E+02 -.569E+01 0.557E+02 -.127E+02 0.498E+01 -.584E-01 -.233E+01 -.127E-02 -.267E-02 0.407E-02
0.305E+02 0.446E+02 -.715E+02 -.305E+02 -.487E+02 0.777E+02 -.159E+00 0.402E+01 -.625E+01 0.114E-02 0.255E-02 0.178E-02
-.334E+02 -.156E+02 0.291E+02 0.320E+02 0.180E+02 -.330E+02 0.138E+01 -.284E+01 0.400E+01 -.727E-04 0.126E-02 0.506E-02
0.417E+01 -.277E+02 -.717E+02 -.223E+01 0.315E+02 0.750E+02 -.188E+01 -.369E+01 -.340E+01 -.704E-05 0.132E-02 -.297E-02
0.555E+02 -.254E+02 -.269E+02 -.551E+02 0.246E+02 0.311E+02 -.302E+00 0.102E+01 -.414E+01 -.134E-02 -.141E-02 -.220E-02
-.364E+02 -.253E+02 -.311E+02 0.327E+02 0.204E+02 0.344E+02 0.401E+01 0.459E+01 -.342E+01 0.168E-02 0.360E-03 -.492E-03
-.455E+02 0.625E+02 -.855E+01 0.465E+02 -.666E+02 0.706E+01 -.205E+01 0.440E+01 0.198E+01 -.286E-02 0.137E-02 0.647E-02
-.256E+02 -.198E+01 0.142E+01 0.313E+02 -.283E+00 -.396E+01 -.546E+01 0.218E+01 0.263E+01 0.757E-03 -.718E-03 -.366E-02
0.419E+02 0.185E+02 0.828E+01 -.450E+02 -.205E+02 -.101E+02 0.275E+01 0.160E+01 0.870E+00 -.195E-02 0.628E-04 -.488E-02
0.393E+02 -.365E+02 0.424E+02 -.455E+02 0.409E+02 -.372E+02 0.593E+01 -.468E+01 -.532E+01 0.103E-03 -.117E-02 0.368E-02
0.277E+02 0.387E+02 0.324E+02 -.276E+02 -.393E+02 -.353E+02 0.231E+00 0.510E+00 0.253E+01 0.207E-02 -.100E-05 0.201E-02
0.112E+02 -.470E+02 0.316E+02 -.139E+02 0.492E+02 -.280E+02 0.268E+01 -.227E+01 -.349E+01 0.469E-03 0.195E-02 -.153E-02
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0.871E+01 0.401E+02 -.760E+00 -.130E+02 -.406E+02 0.348E+01 0.432E+01 0.527E+00 -.262E+01 0.214E-02 0.137E-03 0.406E-02
0.493E+01 -.976E+02 -.246E+02 -.650E+01 0.101E+03 0.243E+02 0.160E+01 -.311E+01 0.152E-01 0.307E-03 -.740E-03 -.974E-03
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0.111E+03 0.403E+02 -.295E+02 -.116E+03 -.398E+02 0.297E+02 0.422E+01 -.593E+00 0.191E+00 0.297E-03 -.226E-03 0.241E-02
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-.511E+01 -.424E+02 -.177E+02 -.901E-01 0.454E+02 0.174E+02 0.486E+01 -.275E+01 0.103E+00 0.116E-02 0.180E-02 -.546E-02
0.199E+02 0.420E+02 0.173E+02 -.188E+02 -.406E+02 -.156E+02 -.107E+01 -.122E+01 -.140E+01 -.299E-02 0.492E-03 0.214E-02
-.743E+02 0.132E+02 -.208E+02 0.708E+02 -.141E+02 0.212E+02 0.342E+01 0.668E+00 -.457E+00 -.832E-03 0.685E-03 -.909E-03
-.163E+02 0.547E+02 0.444E+02 0.190E+02 -.536E+02 -.483E+02 -.282E+01 -.103E+01 0.404E+01 -.173E-02 0.670E-04 0.197E-03
-.212E+02 -.465E+02 -.722E+02 0.148E+02 0.495E+02 0.755E+02 0.599E+01 -.333E+01 -.351E+01 -.606E-03 0.531E-03 0.273E-02
-.312E+02 0.106E+03 0.547E+02 0.452E+02 -.127E+03 -.566E+02 -.137E+02 0.214E+02 0.212E+01 0.176E-02 0.344E-03 0.466E-02
0.934E+02 -.102E+03 0.829E+02 -.115E+03 0.114E+03 -.795E+02 0.220E+02 -.122E+02 -.323E+01 -.611E-02 0.526E-03 0.804E-02
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0.418E+02 0.342E+02 -.328E+01 -.182E+02 -.420E+02 0.237E+01 -.239E+02 0.772E+01 0.102E+01 0.228E-02 -.777E-03 -.490E-02
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-.439E+02 0.768E+02 -.659E+01 0.558E+02 -.909E+02 0.170E+02 -.118E+02 0.142E+02 -.106E+02 -.181E-02 0.357E-02 0.655E-02
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0.966E+02 -.189E+02 -.306E+02 -.112E+03 0.439E+02 0.368E+02 0.147E+02 -.248E+02 -.612E+01 -.303E-02 -.382E-03 -.326E-02
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-.437E+02 -.286E+01 0.139E+03 0.492E+02 -.614E+01 -.164E+03 -.556E+01 0.897E+01 0.249E+02 0.221E-02 -.116E-02 -.671E-02
0.225E+02 -.125E+03 -.950E+02 -.265E+02 0.137E+03 0.119E+03 0.392E+01 -.130E+02 -.237E+02 0.254E-02 -.754E-03 0.185E-02
-.327E+02 0.240E+02 -.324E+02 0.323E+02 -.193E+02 0.405E+02 0.707E+00 -.444E+01 -.803E+01 0.422E-02 -.187E-03 -.332E-03
0.110E+03 0.994E+02 -.461E+02 -.132E+03 -.112E+03 0.491E+02 0.216E+02 0.122E+02 -.301E+01 -.303E-02 0.388E-02 -.347E-02
0.218E+02 0.108E+03 -.911E+02 -.194E+02 -.122E+03 0.112E+03 -.236E+01 0.137E+02 -.211E+02 -.179E-02 0.269E-02 -.691E-02
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0.847E+02 0.464E+02 0.112E+03 -.900E+02 -.343E+02 -.137E+03 0.521E+01 -.123E+02 0.247E+02 -.243E-02 0.454E-02 0.587E-02
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0.440E+01 0.608E+02 -.511E+02 0.337E+01 -.765E+02 0.541E+02 -.765E+01 0.155E+02 -.257E+01 -.681E-02 0.474E-02 0.961E-02
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0.113E+03 -.446E+02 0.182E+02 -.116E+03 0.412E+02 -.223E+02 0.338E+01 0.342E+01 0.405E+01 0.312E-03 -.201E-02 0.388E-02
0.187E+02 0.539E+01 0.976E+01 -.164E+02 -.512E+01 -.106E+02 -.268E+01 -.338E+00 0.103E+01 0.766E-03 0.145E-02 -.187E-02
-.233E+02 -.472E+01 -.271E+01 0.242E+02 0.185E+01 -.103E+01 -.876E+00 0.288E+01 0.376E+01 -.104E-02 0.126E-02 -.388E-02
-.678E+02 -.277E+02 0.950E+01 0.676E+02 0.187E+02 -.178E+02 0.950E+00 0.975E+01 0.893E+01 0.532E-02 0.257E-02 0.225E-02
-.749E+01 0.567E+02 0.253E+02 0.937E+01 -.551E+02 -.242E+02 -.197E+01 -.166E+01 -.110E+01 0.135E-02 -.101E-02 0.381E-02
-.335E+02 -.546E+01 0.239E+01 0.312E+02 -.194E+01 -.798E-01 0.191E+01 0.745E+01 -.234E+01 -.129E-03 0.206E-02 0.572E-02
0.505E+02 0.510E+02 -.125E+02 -.452E+02 -.459E+02 0.880E+01 -.554E+01 -.529E+01 0.388E+01 0.468E-03 0.255E-02 -.594E-02
-.917E+00 -.614E+02 -.328E+02 0.566E+01 0.685E+02 0.408E+02 -.518E+01 -.663E+01 -.835E+01 -.333E-02 -.656E-02 -.564E-02
-.433E+01 -.612E+02 -.459E+02 0.698E+01 0.549E+02 0.486E+02 -.372E+01 0.705E+01 -.184E+01 -.442E-02 0.668E-02 0.628E-02
-.102E+03 -.111E+02 -.609E+02 0.113E+03 0.112E+02 0.575E+02 -.108E+02 -.112E+01 0.176E+01 0.938E-02 -.108E-01 -.801E-02
0.430E+02 -.431E+02 0.372E+02 -.464E+02 0.378E+02 -.443E+02 0.422E+01 0.584E+01 0.684E+01 0.707E-02 0.384E-02 -.779E-02
0.215E+02 -.356E+02 -.107E+03 -.161E+02 0.365E+02 0.125E+03 -.564E+01 -.132E+01 -.188E+02 -.102E-01 -.785E-02 0.311E-02
0.441E+02 -.402E+02 -.952E+02 -.351E+02 0.259E+02 0.103E+03 -.929E+01 0.142E+02 -.832E+01 -.269E-02 -.392E-02 0.541E-02
0.112E+02 -.370E+02 -.654E+02 -.115E+02 0.367E+02 0.641E+02 0.306E+00 0.204E+00 0.522E+00 -.164E-03 0.546E-03 -.245E-02
-.285E+02 -.448E+02 0.621E+01 0.311E+02 0.513E+02 -.716E+01 -.255E+01 -.648E+01 0.911E+00 0.501E-03 0.578E-03 0.119E-02
0.294E+02 0.714E+02 -.257E+01 -.320E+02 -.778E+02 0.285E+01 0.285E+01 0.641E+01 -.186E+00 0.116E-04 0.487E-03 -.140E-02
0.264E+01 0.134E+02 -.550E+02 -.548E+01 -.160E+02 0.623E+02 0.269E+01 0.238E+01 -.657E+01 0.442E-03 -.199E-02 0.296E-03
-.177E+02 -.487E+02 0.145E+02 0.177E+02 0.519E+02 -.160E+02 0.334E+00 -.369E+01 0.306E+01 0.637E-03 -.193E-02 0.208E-02
0.224E+02 -.452E+02 0.117E+01 -.250E+02 0.512E+02 0.390E+00 0.245E+01 -.616E+01 -.136E+01 0.813E-03 -.859E-03 -.133E-02
0.270E+02 -.463E+02 -.389E+02 -.287E+02 0.516E+02 0.434E+02 0.187E+01 -.499E+01 -.476E+01 -.272E-04 -.243E-03 0.132E-03
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0.180E+02 -.329E+02 -.266E+02 -.216E+02 0.352E+02 0.289E+02 0.373E+01 -.249E+01 -.231E+01 -.497E-03 0.214E-03 -.377E-03
0.210E+02 -.389E+02 0.332E+02 -.226E+02 0.429E+02 -.366E+02 0.162E+01 -.401E+01 0.341E+01 0.259E-03 -.458E-03 0.106E-02
0.286E+02 -.112E+02 0.264E+02 -.326E+02 0.138E+02 -.289E+02 0.406E+01 -.266E+01 0.244E+01 0.287E-03 -.150E-03 -.978E-03
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0.193E+02 -.593E+02 -.111E+02 -.203E+02 0.661E+02 0.118E+02 0.124E+01 -.693E+01 -.861E+00 -.124E-04 0.501E-03 -.340E-03
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0.306E+02 0.188E+02 0.276E+02 -.352E+02 -.190E+02 -.303E+02 0.464E+01 0.190E+00 0.266E+01 0.289E-03 -.188E-03 0.123E-02
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0.745E+01 0.467E+01 0.133E+02 -.752E+01 -.483E+01 -.161E+02 0.107E+00 0.173E+00 0.290E+01 -.326E-03 0.101E-03 -.705E-03
0.730E+00 0.799E+01 -.850E+01 0.690E+00 -.107E+02 0.908E+01 -.137E+01 0.281E+01 -.648E+00 0.534E-04 0.400E-03 0.955E-04
0.180E+02 0.174E+02 -.164E+01 -.198E+02 -.202E+02 0.148E+01 0.172E+01 0.278E+01 0.129E+00 0.470E-03 0.340E-03 0.794E-03
0.914E+00 -.235E+02 -.185E+02 -.630E+00 0.257E+02 0.193E+02 -.585E+00 -.260E+01 -.118E+01 0.520E-04 -.812E-03 0.146E-03
0.963E+01 0.437E+01 -.234E+02 -.109E+02 -.322E+01 0.262E+02 0.127E+01 -.115E+01 -.277E+01 0.311E-03 0.847E-03 -.503E-03
0.195E+02 -.203E+02 -.194E+02 -.209E+02 0.225E+02 0.202E+02 0.153E+01 -.240E+01 -.857E+00 0.249E-03 -.169E-03 0.403E-03
-.232E+02 -.167E+02 -.407E+02 0.237E+02 0.186E+02 0.444E+02 -.610E+00 -.104E+00 -.441E+01 0.404E-03 -.152E-03 -.106E-03
0.232E+02 -.136E+01 0.514E+02 -.249E+02 0.107E+01 -.566E+02 0.209E+01 0.375E+00 0.609E+01 0.216E-03 -.610E-03 -.631E-03
-.736E+01 0.213E+01 0.479E+02 0.982E+01 -.344E+01 -.546E+02 -.136E+01 0.161E+01 0.639E+01 -.666E-03 -.138E-02 -.152E-02
-----------------------------------------------------------------------------------------------
0.701E+02 -.116E+03 -.333E+02 0.483E-12 0.361E-12 0.199E-12 -.701E+02 0.116E+03 0.333E+02 0.192E-01 0.225E-02 -.437E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83450 6.80938 9.16707 0.096216 0.076144 -0.473394
8.00583 5.96221 7.12538 -0.319758 -0.140588 -0.019466
3.83561 4.41358 0.53676 0.255617 0.053857 0.255311
2.35666 7.63493 2.36166 -0.155534 -0.115935 -0.054089
7.04781 8.27824 0.34384 0.048854 -0.433801 0.075234
5.69262 5.76603 7.29983 0.057688 0.084302 -0.096672
2.40940 1.21208 4.89301 0.046919 0.205016 0.057029
5.63954 4.36787 3.00195 0.340390 -0.403915 -0.213534
5.46890 0.95232 9.50014 -0.962296 0.354838 0.494121
0.44758 5.02012 5.28353 0.208093 -0.083334 0.083101
4.50965 0.29705 6.92012 -0.322714 -0.361672 -0.937860
2.24090 2.33169 9.80793 -0.186507 -0.210251 -0.087932
9.92271 1.56893 8.78069 0.355925 -0.044800 -0.390531
8.64531 8.87419 4.03938 -0.010228 -0.132462 0.101524
5.67679 1.49395 2.06248 -0.241310 -0.516000 0.577772
10.00255 6.98717 0.38751 0.037445 -0.025605 0.106831
8.86556 3.84738 7.28757 0.028363 0.246599 -0.284751
6.10090 2.76943 7.25603 -0.082119 0.307017 -0.763443
1.73036 0.68138 2.00008 -0.103699 -0.093944 0.412970
5.63041 8.13634 5.45144 -0.003327 -0.231921 -0.032920
0.21718 9.86819 6.30948 -0.335253 0.171597 -0.288869
5.01627 8.80238 2.61534 0.059423 0.253088 0.293482
0.30687 7.29220 7.54396 -0.125040 -0.264514 -0.036104
8.53395 5.86420 2.92713 -0.090477 0.011944 0.228819
9.02272 1.41251 1.62329 -0.436703 -0.380760 -0.166809
6.37173 6.93014 9.79850 0.294229 0.245591 0.195862
3.77620 5.90767 10.03058 0.012327 -0.218860 0.118024
5.24452 4.38034 1.38516 -0.126269 0.100184 -0.277236
2.71276 0.74146 3.30574 -0.363990 -0.160803 0.111938
2.39289 0.97733 0.56887 -0.271525 0.187549 -0.375402
3.60224 3.24778 9.53795 0.028159 0.028689 -0.467564
5.27087 4.17178 7.12448 -0.055653 -0.135072 -0.055761
6.29070 8.18407 1.81982 0.102724 0.025462 -0.140248
5.40443 6.58565 5.89927 -0.118520 -0.054711 -0.103125
4.18900 0.58571 8.47852 0.252608 0.156350 0.619608
4.68783 1.39634 0.74436 1.004301 -0.143144 0.382336
8.63611 7.46449 3.23202 -0.064496 -0.072292 -0.072915
6.19733 2.27848 8.78808 0.047965 -0.289210 0.655895
5.46876 1.53509 6.38759 0.028427 -0.123283 0.036676
0.57299 6.72404 9.05133 0.044930 0.069832 0.295941
1.37264 1.79798 8.50875 0.406344 0.207300 0.003200
1.03553 8.73552 7.23709 0.142911 -0.044226 0.345412
8.81752 7.36663 7.50174 -0.384656 0.207815 0.037876
1.15907 7.38791 1.27762 0.061186 -0.006183 0.096859
7.58669 3.03340 6.61940 -0.052145 -0.034729 0.077147
9.26536 3.07905 8.66966 -0.081577 -0.102072 0.245757
7.01707 5.22995 3.17369 0.308892 0.330437 0.076291
4.73437 8.13107 4.07581 -0.068935 -0.273223 -0.060381
5.15086 8.95484 6.80189 0.086247 -0.049336 0.164769
9.91819 8.84618 5.10557 -0.105684 -0.265090 -0.144919
3.60106 8.61283 1.80736 -0.109877 -0.095005 -0.172380
5.50952 0.14083 3.00107 -0.368766 0.798845 -0.588710
0.70963 6.22275 6.38169 0.012925 -0.269121 -0.093209
10.08285 3.69780 6.16813 0.114778 0.378310 -0.087210
9.60284 5.19398 3.98685 -0.069836 -0.047725 0.168637
9.74375 1.02853 0.15971 0.117253 -0.217011 0.373978
6.65914 9.73127 9.44410 0.044889 -0.043534 -0.057073
8.86183 0.36581 3.18999 0.152786 0.157684 -0.284405
1.36472 3.65159 0.61010 0.076329 0.099490 -0.086541
9.19229 0.42978 7.51521 -0.326104 -0.069984 0.219963
7.22512 8.98839 5.20889 -0.010928 0.013317 0.006733
7.24916 1.56077 1.16239 0.814120 0.758084 0.648239
9.01308 5.59573 1.14440 -0.090548 -0.028803 -0.033619
8.79634 8.22427 0.34149 -0.395106 0.055999 -0.020654
3.26022 0.09825 5.82515 -0.296129 -0.163772 0.163515
1.91497 4.78463 4.49946 -0.441198 0.428724 -0.272628
4.35275 4.81950 4.00184 -1.080348 0.755437 0.875734
5.77242 2.70632 3.33994 -0.023164 -1.029387 -1.663719
0.79148 1.07273 5.43910 0.821214 0.504237 -0.256959
3.23917 2.70710 4.86058 -0.180001 -0.441940 -0.319407
2.47132 4.04858 1.51182 -0.230757 -0.014995 -0.072670
3.21271 4.12612 4.59632 -0.008342 -0.066231 -0.779372
9.16072 9.17086 0.20225 0.057674 0.026125 -0.037934
2.83428 9.32696 5.85237 0.208132 0.037177 0.093409
5.40008 2.39115 4.22265 -0.149950 -0.209014 0.671178
7.16598 2.48812 0.49060 0.259659 -0.411148 1.531796
0.41358 2.01021 5.66223 -0.155807 -0.253166 0.198871
2.18930 4.75021 2.18680 0.204471 0.298625 -0.243103
6.57310 9.29228 8.44315 -0.003673 -0.113557 -0.219595
8.01906 0.92844 3.65994 0.126457 -0.113953 -0.025560
1.04629 4.46375 10.09617 -0.016861 -0.019234 -0.032398
8.37367 0.97522 7.02309 0.099764 -0.076119 -0.057343
7.69217 8.87522 6.19811 -0.001214 -0.007733 -0.003152
9.42950 4.59615 1.02387 -0.016245 0.014136 0.002078
7.58974 0.13764 9.46590 0.101783 -0.028036 -0.070088
9.71148 0.74473 3.76950 0.215134 -0.007198 0.271037
0.49863 3.31902 1.18387 0.110756 0.045313 -0.001747
8.74430 9.72082 8.00476 -0.084633 -0.009336 0.172432
4.17180 5.82549 4.10303 0.192439 -0.095044 -0.163551
6.87224 10.03440 5.18720 -0.005704 -0.016187 0.006572
8.05446 5.57834 0.59479 0.006674 0.002481 -0.035789
4.24666 8.15847 9.00890 -0.121003 -0.104633 0.184862
8.00992 5.88001 5.62496 0.036353 0.019124 0.118796
2.97086 6.32654 2.62510 0.051807 0.060907 -0.070514
1.01750 9.55758 1.96118 -0.024863 -0.000584 -0.028813
9.37602 2.79125 2.15321 -0.300961 -0.434347 -0.332242
1.79350 8.18055 3.61484 0.024518 0.009612 0.001728
0.76227 1.77162 2.30541 0.041243 -0.149095 -0.058072
7.42741 1.65637 2.30308 -0.163136 1.773464 -0.725349
1.60573 4.72683 3.50702 0.396290 0.085376 0.898523
3.45092 2.44496 3.88225 1.099942 0.301549 -0.320138
-----------------------------------------------------------------------------------
total drift: -0.011416 -0.015066 -0.015872
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.0999027225 eV
energy without entropy= -655.1392612799 energy(sigma->0) = -655.11302224
d Force = 0.2524770E-01[ 0.968E-03, 0.495E-01] d Energy = 0.2523838E-01 0.932E-05
d Force = 0.2209235E+01[ 0.217E+01, 0.225E+01] d Ewald = 0.2208798E+01 0.436E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4431913E+00 (-0.1359527E+02)
number of electron 386.0000053 magnetization
augmentation part 18.9863299 magnetization
free energy = -0.655543097484E+03 energy without entropy= -0.655578825613E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.2356928E+00 (-0.3226163E+00)
number of electron 386.0000053 magnetization
augmentation part 19.0079848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8949
0.8949
free energy = -0.655778790266E+03 energy without entropy= -0.655821239814E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.4296681E-01 (-0.1079175E-01)
number of electron 386.0000053 magnetization
augmentation part 18.9972548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3017
1.0493 1.5541
free energy = -0.655735823458E+03 energy without entropy= -0.655780476875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.1108931E-01 (-0.7759541E-02)
number of electron 386.0000053 magnetization
augmentation part 18.9850789 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2061
1.9107 0.8821 0.8257
free energy = -0.655724734147E+03 energy without entropy= -0.655768033319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1070146E-02 (-0.1327119E-02)
number of electron 386.0000053 magnetization
augmentation part 18.9890603 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
2.1622 0.9763 0.9763 0.6279
free energy = -0.655723664001E+03 energy without entropy= -0.655767609924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2651717E-03 (-0.6114596E-03)
number of electron 386.0000053 magnetization
augmentation part 18.9895110 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.4024 1.1097 1.1097 0.6530 0.6530
free energy = -0.655723398829E+03 energy without entropy= -0.655766846228E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.2600735E-04 (-0.1032266E-03)
number of electron 386.0000053 magnetization
augmentation part 18.9897869 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2283
2.4647 1.2525 1.2525 0.9201 0.9201 0.5599
free energy = -0.655723372822E+03 energy without entropy= -0.655766644165E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.1162470E-03 (-0.2104995E-04)
number of electron 386.0000053 magnetization
augmentation part 18.9902758 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.6562 1.7614 1.2109 0.9994 0.9994 0.8343 0.5681
free energy = -0.655723256575E+03 energy without entropy= -0.655766466018E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) : 0.1778134E-04 (-0.1878866E-04)
number of electron 386.0000053 magnetization
augmentation part 18.9900266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
2.6000 1.6621 1.3077 1.0184 1.0184 0.9724 0.9724 0.5659
free energy = -0.655723238794E+03 energy without entropy= -0.655766316323E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 8( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4448
total energy-change (2. order) : 0.2958081E-05 (-0.4762718E-05)
number of electron 386.0000053 magnetization
augmentation part 18.9900266 magnetization
free energy = -0.655723235836E+03 energy without entropy= -0.655766189160E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9090 2 -85.6155 3 -86.4161 4 -85.9494 5 -86.2109
6 -86.0912 7 -86.0104 8 -86.4522 9 -86.4383 10 -86.6938
11 -86.4824 12 -86.1911 13 -86.7267 14 -85.8848 15 -86.1598
16 -86.2773 17 -86.6166 18 -86.8939 19 -85.7845 20 -86.4484
21 -86.3564 22 -86.8596 23 -86.9513 24 -86.5486 25 -85.9290
26 -72.5034 27 -72.5653 28 -72.7821 29 -72.4199 30 -72.2246
31 -72.3191 32 -72.9008 33 -72.6328 34 -72.6428 35 -72.4823
36 -72.5286 37 -72.4341 38 -72.4674 39 -72.9362 40 -72.6084
41 -72.5729 42 -72.6652 43 -72.7735 44 -72.5163 45 -72.9601
46 -72.8948 47 -72.7958 48 -72.8733 49 -72.6250 50 -72.2557
51 -72.6957 52 -72.5279 53 -72.8821 54 -72.8978 55 -72.5136
56 -72.8994 57 -49.9306 58 -49.9432 59 -50.5020 60 -50.2799
61 -49.9189 62 -49.8442 63 -49.9814 64 -64.6907 65 -64.6797
66 -64.6353 67 -64.7474 68 -64.6773 69 -64.6826 70 -64.7498
71 -64.9995 72 -29.4680 73 -35.5660 74 -35.8283 75 -35.0897
76 -34.1081 77 -35.4144 78 -35.8552 79 -34.1482 80 -34.2530
81 -33.6311 82 -34.5434 83 -34.2231 84 -34.0908 85 -34.2714
86 -33.8057 87 -33.9369 88 -34.5770 89 -35.5954 90 -34.2440
91 -34.0981 92 -32.6340 93 -32.7521 94 -32.6674 95 -32.7988
96 -32.3751 97 -32.4195 98 -32.9129 99 -35.6784 100 -36.2294
101 -35.8667
E-fermi : 2.5635 XC(G=0): -9.1483 alpha+bet :-10.1318
Fermi energy: 2.5635227855
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1882 2.00000
2 -17.9435 2.00000
3 -17.9038 2.00000
4 -17.7488 2.00000
5 -17.6381 2.00000
6 -17.5036 2.00000
7 -17.4288 2.00000
8 -17.3219 2.00000
9 -17.1838 2.00000
10 -17.1426 2.00000
11 -17.0299 2.00000
12 -17.0170 2.00000
13 -16.9685 2.00000
14 -16.8853 2.00000
15 -16.8433 2.00000
16 -16.7603 2.00000
17 -16.6595 2.00000
18 -16.6455 2.00000
19 -16.6188 2.00000
20 -16.5709 2.00000
21 -16.5048 2.00000
22 -16.4659 2.00000
23 -16.4499 2.00000
24 -16.3793 2.00000
25 -16.3599 2.00000
26 -16.2872 2.00000
27 -16.2564 2.00000
28 -16.2087 2.00000
29 -16.1877 2.00000
30 -16.1421 2.00000
31 -16.0649 2.00000
32 -14.1572 2.00000
33 -13.8447 2.00000
34 -13.3761 2.00000
35 -12.9356 2.00000
36 -12.7612 2.00000
37 -12.7282 2.00000
38 -12.5463 2.00000
39 -12.3722 2.00000
40 -10.7442 2.00000
41 -9.9310 2.00000
42 -9.6677 2.00000
43 -9.4243 2.00000
44 -9.2290 2.00000
45 -8.8876 2.00000
46 -8.3484 2.00000
47 -7.4666 2.00000
48 -7.3624 2.00000
49 -6.9345 2.00000
50 -6.8979 2.00000
51 -6.7755 2.00000
52 -6.6032 2.00000
53 -6.5288 2.00000
54 -6.3714 2.00000
55 -6.3071 2.00000
56 -6.1361 2.00000
57 -6.0451 2.00000
58 -5.8629 2.00000
59 -5.7712 2.00000
60 -5.5761 2.00000
61 -5.4792 2.00000
62 -5.3396 2.00000
63 -5.2675 2.00000
64 -5.1414 2.00000
65 -5.0579 2.00000
66 -4.9339 2.00000
67 -4.7837 2.00000
68 -4.7215 2.00000
69 -4.6470 2.00000
70 -4.5602 2.00000
71 -4.5224 2.00000
72 -4.4196 2.00000
73 -4.3086 2.00000
74 -4.1369 2.00000
75 -4.1297 2.00000
76 -4.0274 2.00000
77 -4.0116 2.00000
78 -3.9420 2.00000
79 -3.8993 2.00000
80 -3.8326 2.00000
81 -3.7593 2.00000
82 -3.7403 2.00000
83 -3.6722 2.00000
84 -3.6210 2.00000
85 -3.5471 2.00000
86 -3.4479 2.00000
87 -3.4122 2.00000
88 -3.3704 2.00000
89 -3.3141 2.00000
90 -3.2391 2.00000
91 -3.2000 2.00000
92 -3.0824 2.00000
93 -3.0586 2.00000
94 -3.0235 2.00000
95 -2.9478 2.00000
96 -2.8644 2.00000
97 -2.8015 2.00000
98 -2.7508 2.00000
99 -2.6618 2.00000
100 -2.6108 2.00000
101 -2.5770 2.00000
102 -2.5338 2.00000
103 -2.4694 2.00000
104 -2.3763 2.00000
105 -2.3143 2.00000
106 -2.2486 2.00000
107 -2.1722 2.00000
108 -2.1293 2.00000
109 -2.0816 2.00000
110 -2.0481 2.00000
111 -1.9893 2.00000
112 -1.9133 2.00000
113 -1.8672 2.00000
114 -1.8555 2.00000
115 -1.7620 2.00000
116 -1.7488 2.00000
117 -1.6874 2.00000
118 -1.6645 2.00000
119 -1.5819 2.00000
120 -1.5394 2.00000
121 -1.4815 2.00000
122 -1.4185 2.00000
123 -1.3629 2.00000
124 -1.3370 2.00000
125 -1.3005 2.00000
126 -1.2749 2.00000
127 -1.2028 2.00000
128 -1.1941 2.00000
129 -1.1786 2.00000
130 -1.0875 2.00000
131 -1.0105 2.00000
132 -0.9762 2.00000
133 -0.9293 2.00000
134 -0.9129 2.00000
135 -0.8624 2.00000
136 -0.8289 2.00000
137 -0.7917 2.00000
138 -0.7552 2.00000
139 -0.7284 2.00000
140 -0.6746 2.00000
141 -0.6392 2.00000
142 -0.5975 2.00000
143 -0.5652 2.00000
144 -0.4935 2.00000
145 -0.4876 2.00000
146 -0.4310 2.00000
147 -0.4009 2.00000
148 -0.3843 2.00000
149 -0.3332 2.00000
150 -0.3196 2.00000
151 -0.2879 2.00000
152 -0.2607 2.00000
153 -0.1677 2.00000
154 -0.1500 2.00000
155 -0.1447 2.00000
156 -0.0675 2.00000
157 -0.0463 2.00000
158 -0.0329 2.00000
159 -0.0055 2.00000
160 0.0328 2.00000
161 0.0984 2.00000
162 0.1490 2.00000
163 0.1936 2.00000
164 0.2343 2.00000
165 0.2965 2.00000
166 0.3466 2.00000
167 0.3926 2.00000
168 0.4389 2.00000
169 0.4716 2.00000
170 0.5411 2.00000
171 0.5902 2.00000
172 0.6020 2.00000
173 0.6129 2.00000
174 0.7057 2.00000
175 0.7631 2.00000
176 0.7908 2.00000
177 0.8885 2.00000
178 0.9458 2.00000
179 1.0121 2.00000
180 1.0739 2.00000
181 1.1638 2.00000
182 1.2383 2.00000
183 1.3351 2.00000
184 1.4047 2.00000
185 1.4466 2.00000
186 1.7310 2.00000
187 1.8170 2.00000
188 1.8225 2.00000
189 2.0907 2.00416
190 2.1178 2.00713
191 2.2299 2.03993
192 2.3886 2.01352
193 2.4445 1.83562
194 6.2436 -0.00000
195 6.6522 -0.00000
196 6.9371 -0.00000
197 7.0403 -0.00000
198 7.3029 -0.00000
199 7.4142 -0.00000
200 7.6724 -0.00000
201 7.7307 -0.00000
202 7.9702 0.00000
203 8.0617 0.00000
204 8.0801 0.00000
205 8.2265 0.00000
206 8.2575 0.00000
207 8.3646 0.00000
208 8.4671 0.00000
209 8.4819 0.00000
210 8.5569 0.00000
211 8.6401 0.00000
212 8.7141 0.00000
213 8.8346 0.00000
214 8.8777 0.00000
215 8.9619 0.00000
216 8.9966 0.00000
217 9.1075 0.00000
218 9.1405 0.00000
219 9.2134 0.00000
220 9.2721 0.00000
221 9.3332 0.00000
222 9.4243 0.00000
223 9.4686 0.00000
224 9.5329 0.00000
225 9.5785 0.00000
226 9.6106 0.00000
227 9.6712 0.00000
228 9.7529 0.00000
229 9.7704 0.00000
230 9.7893 0.00000
231 9.8701 0.00000
232 9.9065 0.00000
233 9.9665 0.00000
234 10.0650 0.00000
235 10.1103 0.00000
236 10.2164 0.00000
237 10.2258 0.00000
238 10.3054 0.00000
239 10.3174 0.00000
240 10.3787 0.00000
241 10.4460 0.00000
242 10.5034 0.00000
243 10.5242 0.00000
244 10.5709 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1723 2.00000
2 -17.9767 2.00000
3 -17.8922 2.00000
4 -17.7844 2.00000
5 -17.6051 2.00000
6 -17.4430 2.00000
7 -17.4394 2.00000
8 -17.3268 2.00000
9 -17.2380 2.00000
10 -17.1373 2.00000
11 -17.0346 2.00000
12 -17.0103 2.00000
13 -16.9685 2.00000
14 -16.9074 2.00000
15 -16.7971 2.00000
16 -16.7815 2.00000
17 -16.6685 2.00000
18 -16.6274 2.00000
19 -16.6052 2.00000
20 -16.5766 2.00000
21 -16.5075 2.00000
22 -16.4774 2.00000
23 -16.4388 2.00000
24 -16.3787 2.00000
25 -16.3690 2.00000
26 -16.2826 2.00000
27 -16.2445 2.00000
28 -16.2101 2.00000
29 -16.1902 2.00000
30 -16.1562 2.00000
31 -16.0592 2.00000
32 -14.1519 2.00000
33 -13.8443 2.00000
34 -13.3729 2.00000
35 -12.9487 2.00000
36 -12.7622 2.00000
37 -12.7282 2.00000
38 -12.5457 2.00000
39 -12.3718 2.00000
40 -10.7445 2.00000
41 -9.9364 2.00000
42 -9.6685 2.00000
43 -9.4230 2.00000
44 -9.2307 2.00000
45 -8.8861 2.00000
46 -8.3261 2.00000
47 -7.4355 2.00000
48 -7.3057 2.00000
49 -7.0415 2.00000
50 -6.8482 2.00000
51 -6.7872 2.00000
52 -6.6167 2.00000
53 -6.4686 2.00000
54 -6.3349 2.00000
55 -6.2936 2.00000
56 -6.1568 2.00000
57 -6.1054 2.00000
58 -6.0001 2.00000
59 -5.8157 2.00000
60 -5.6271 2.00000
61 -5.4551 2.00000
62 -5.3307 2.00000
63 -5.2863 2.00000
64 -5.0694 2.00000
65 -4.9579 2.00000
66 -4.8996 2.00000
67 -4.8483 2.00000
68 -4.7920 2.00000
69 -4.6189 2.00000
70 -4.5527 2.00000
71 -4.4875 2.00000
72 -4.4425 2.00000
73 -4.2374 2.00000
74 -4.2073 2.00000
75 -4.1152 2.00000
76 -4.0261 2.00000
77 -3.9827 2.00000
78 -3.9282 2.00000
79 -3.8578 2.00000
80 -3.7999 2.00000
81 -3.7409 2.00000
82 -3.7381 2.00000
83 -3.6749 2.00000
84 -3.6035 2.00000
85 -3.5548 2.00000
86 -3.4810 2.00000
87 -3.4043 2.00000
88 -3.3190 2.00000
89 -3.2523 2.00000
90 -3.2383 2.00000
91 -3.1627 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.715 26.112 -0.006 0.011 0.003 -0.012 0.022 0.005
26.112 36.438 -0.009 0.016 0.004 -0.017 0.030 0.007
-0.006 -0.009 4.217 -0.002 0.002 7.860 -0.003 0.003
0.011 0.016 -0.002 4.218 0.000 -0.003 7.862 0.000
0.003 0.004 0.002 0.000 4.220 0.003 0.000 7.866
-0.012 -0.017 7.860 -0.003 0.003 14.661 -0.005 0.006
0.022 0.030 -0.003 7.862 0.000 -0.005 14.665 0.001
0.005 0.007 0.003 0.000 7.866 0.006 0.001 14.673
total augmentation occupancy for first ion, spin component: 1
9.375 -4.525 -0.680 1.731 0.431 0.315 -0.692 -0.187
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-0.680 0.553 4.314 -0.471 0.444 -1.165 0.228 -0.255
1.731 -1.282 -0.471 3.820 -0.216 0.228 -1.053 0.064
0.431 -0.326 0.444 -0.216 5.418 -0.255 0.064 -1.759
0.315 -0.233 -1.165 0.228 -0.255 0.332 -0.091 0.115
-0.692 0.461 0.228 -1.053 0.064 -0.091 0.310 -0.022
-0.187 0.129 -0.255 0.064 -1.759 0.115 -0.022 0.592
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4248.65405 -4219.53398 -3620.28686 517.19972 -240.88148 273.23729
Hartree 2585.16654 2543.70564 2945.61683 45.64657 -139.26181 111.07097
E(xc) -1667.27380 -1667.48142 -1667.49904 0.60394 -0.40935 0.67362
Local -3650.32489 -3594.00070 -4580.10709 -505.01854 378.18885 -351.88477
n-local -135.26261 -122.94591 -124.71003 18.87956 -0.06472 -5.13106
augment 95.45874 92.15392 90.61179 -4.08327 -0.37088 -0.71941
Kinetic 6555.86841 6483.80043 6466.19376 -90.49272 3.43196 -20.52953
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.4494111 8.1690453 2.2904499 -17.2647424 0.6325740 6.7171164
in kB 41.9336330 12.4796028 3.4990508 -26.3748235 0.9663641 10.2615350
external PRESSURE = 19.3040956 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.221E+02 -.267E+02 -.130E+02 0.261E+02 0.284E+02 0.159E+02 -.405E+01 -.185E+01 -.294E+01 -.859E-03 -.221E-03 0.166E-02
0.458E+02 0.915E+00 -.300E+02 -.501E+02 -.264E+01 0.329E+02 0.442E+01 0.175E+01 -.296E+01 0.137E-03 0.614E-03 -.428E-03
0.184E+02 0.299E+02 -.175E+02 -.210E+02 -.346E+02 0.203E+02 0.235E+01 0.453E+01 -.248E+01 -.832E-03 -.619E-03 -.144E-02
0.168E+02 -.616E+02 -.109E+02 -.180E+02 0.704E+02 0.118E+02 0.102E+01 -.770E+01 -.887E+00 0.148E-02 0.827E-03 0.180E-02
-.148E+01 -.464E+02 0.741E+00 -.201E+00 0.515E+02 -.866E+00 0.166E+01 -.507E+01 0.115E+00 -.597E-03 -.248E-05 0.110E-02
0.307E+02 0.192E+02 0.278E+02 -.354E+02 -.194E+02 -.305E+02 0.466E+01 0.191E+00 0.268E+01 -.106E-02 0.303E-03 -.798E-03
0.272E+02 -.669E+01 0.649E+01 -.288E+02 0.978E+01 -.673E+01 0.139E+01 -.303E+01 0.314E+00 0.960E-03 -.890E-03 -.172E-02
0.741E+01 0.484E+01 0.131E+02 -.746E+01 -.500E+01 -.160E+02 0.637E-01 0.173E+00 0.293E+01 -.109E-02 -.851E-04 0.728E-03
0.731E+00 0.793E+01 -.810E+01 0.741E+00 -.108E+02 0.870E+01 -.141E+01 0.283E+01 -.653E+00 0.115E-02 0.621E-04 0.859E-03
0.180E+02 0.173E+02 -.153E+01 -.197E+02 -.201E+02 0.134E+01 0.174E+01 0.275E+01 0.161E+00 -.594E-04 -.242E-03 0.840E-03
0.542E+00 -.239E+02 -.186E+02 -.266E+00 0.259E+02 0.193E+02 -.590E+00 -.251E+01 -.116E+01 -.957E-03 0.294E-03 0.649E-03
0.969E+01 0.424E+01 -.236E+02 -.109E+02 -.308E+01 0.264E+02 0.126E+01 -.116E+01 -.277E+01 0.493E-03 -.308E-03 0.165E-02
0.199E+02 -.209E+02 -.194E+02 -.214E+02 0.231E+02 0.202E+02 0.158E+01 -.240E+01 -.800E+00 -.168E-03 -.549E-04 0.688E-03
-.247E+02 -.230E+02 -.419E+02 0.248E+02 0.254E+02 0.460E+02 -.618E+00 -.102E+01 -.455E+01 -.493E-03 0.366E-03 0.887E-03
0.245E+02 0.847E+00 0.550E+02 -.269E+02 -.155E+01 -.627E+02 0.237E+01 0.629E+00 0.697E+01 0.268E-03 0.493E-03 0.148E-02
-.918E+01 0.201E+01 0.459E+02 0.116E+02 -.321E+01 -.516E+02 -.176E+01 0.132E+01 0.613E+01 0.131E-02 0.165E-04 0.274E-03
-----------------------------------------------------------------------------------------------
0.593E+02 -.110E+03 -.453E+02 -.302E-13 0.154E-12 0.206E-12 -.593E+02 0.110E+03 0.453E+02 -.223E-03 -.107E-01 0.520E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84260 6.81097 9.14557 -0.180293 -0.222849 0.401208
7.99582 5.96235 7.12766 -0.184986 0.116195 0.006994
3.85187 4.40588 0.54992 -0.607704 -0.040650 -0.475917
2.35369 7.63217 2.36038 -0.133713 -0.039905 -0.022363
7.04504 8.26261 0.34361 0.283394 0.443517 -0.002612
5.68984 5.77029 7.29659 -0.027861 -0.361884 -0.436113
2.41240 1.22682 4.89501 0.111211 -0.395265 -0.149743
5.65149 4.35759 2.99151 -0.407162 -0.264178 0.729961
5.44581 0.96184 9.51208 -0.127561 0.059872 0.009822
0.46300 5.02428 5.28891 -0.328591 -0.024276 -0.288065
4.50068 0.28328 6.89812 -0.122865 0.161159 0.495683
2.24292 2.32873 9.80297 -0.030386 0.335016 0.124584
9.94114 1.57032 8.75167 0.196549 -0.234426 0.804298
8.64738 8.86859 4.04438 -0.146811 0.113368 -0.447225
5.67610 1.46188 2.03303 0.198036 0.071486 1.422079
10.00395 6.98617 0.38732 -0.242653 0.154920 0.361398
8.85889 3.85599 7.28520 0.303573 -0.204460 0.117885
6.09766 2.77612 7.23158 -0.142319 -0.559778 0.861415
1.73462 0.67405 2.01365 -0.438348 0.115494 -0.259396
5.62805 8.12687 5.45230 0.146503 0.037677 -0.070575
0.18705 9.86205 6.30876 0.387087 0.177125 -0.432563
5.01254 8.79771 2.62653 0.187393 0.579707 -0.227567
0.28978 7.28377 7.54726 0.209605 0.012941 0.060654
8.52161 5.86540 2.93357 0.672937 0.018244 0.077624
9.01214 1.38287 1.60083 0.124976 -0.189746 0.129028
6.37441 6.94176 9.80636 -0.161314 -0.465518 -0.319198
3.79298 5.89190 10.03136 0.334216 0.221876 -0.277186
5.22791 4.39137 1.40103 0.536506 0.111678 -0.312225
2.68915 0.72827 3.32023 0.001576 -0.265066 0.224766
2.37568 0.98518 0.56016 -0.137155 -0.175889 0.140000
3.59788 3.26353 9.51888 0.102996 -0.141578 -0.189622
5.26571 4.16122 7.12001 -0.150528 0.618323 -0.103533
6.29563 8.18431 1.81413 -0.357297 0.245693 0.445274
5.39374 6.57881 5.88692 -0.054141 -0.250992 0.161870
4.19958 0.59169 8.49485 -0.183346 -0.197089 -0.667398
4.67870 1.39563 0.76389 0.558393 -0.136688 -0.422097
8.63157 7.46315 3.22955 -0.084971 -0.003441 -0.003343
6.19874 2.27259 8.80248 -0.005684 0.167800 -0.361609
5.47281 1.52673 6.38822 -0.134424 -0.231491 -0.177287
0.57325 6.73479 9.06122 0.027244 -0.007976 -0.067799
1.38817 1.80943 8.50336 0.178071 0.056180 -0.420325
1.01925 8.73364 7.24543 -0.038506 -0.062483 0.197876
8.80405 7.37894 7.50237 -0.491310 -0.095121 0.001280
1.15681 7.38707 1.28229 -0.040897 -0.051308 0.014615
7.58171 3.03107 6.62206 0.336960 0.101566 -0.112536
9.26338 3.07131 8.68152 -0.195724 0.212710 -0.361743
7.02047 5.24556 3.18226 -0.437039 -0.124573 0.102738
4.73238 8.11333 4.07571 -0.028319 -0.136439 -0.018678
5.15481 8.95083 6.80679 0.093952 -0.269961 0.003832
9.91519 8.83415 5.09607 0.117974 -0.149240 0.233027
3.59666 8.60679 1.79896 0.180515 -0.008486 0.022408
5.47333 0.17006 2.99646 -0.511394 -0.838860 -0.201692
0.70935 6.21582 6.38850 -0.035663 -0.018914 0.175374
10.08494 3.71108 6.16825 -0.039382 0.198469 0.155533
9.59102 5.18885 3.99965 -0.054823 0.041791 0.199189
9.77998 1.01004 0.16488 -0.035339 -0.035298 -0.448677
6.66363 9.72446 9.43554 -0.297704 0.162057 0.182357
8.87591 0.36981 3.18456 0.293155 -0.126457 0.218032
1.36807 3.65497 0.60510 -0.068096 -0.046876 -0.125603
9.18184 0.42273 7.52713 -0.000083 -0.027196 -0.131322
7.22610 8.98930 5.20810 -0.178464 -0.108602 0.068939
7.25165 1.54407 1.18921 0.921293 1.220285 0.636611
9.01064 5.59587 1.14180 -0.072210 -0.012766 0.172300
8.78472 8.22565 0.34124 0.107506 -0.084495 -0.019519
3.24225 0.08312 5.83428 -0.299755 0.050129 -0.080274
1.91363 4.82492 4.48443 0.508566 -0.062345 1.420983
4.31648 4.83380 4.00225 0.755293 -0.710940 -0.009433
5.73747 2.68166 3.29204 -0.558611 -0.772446 0.705948
0.80430 1.07528 5.44057 0.288464 0.286826 0.163940
3.25920 2.69719 4.81814 -0.097870 0.208920 -0.569132
2.46808 4.05219 1.49851 0.085790 -0.010119 0.086760
3.21390 4.13006 4.59940 -0.555470 0.021703 -0.865059
9.16163 9.17105 0.20090 -0.047400 -0.078989 -0.025865
2.84061 9.30067 5.86130 0.073264 0.156806 0.024031
5.39483 2.38536 4.26042 0.617805 0.255902 -1.445623
7.17520 2.50048 0.59584 0.160147 -0.314619 0.678360
0.40614 2.00003 5.67352 -0.149387 -0.199806 0.120364
2.20622 4.77092 2.15832 0.065001 0.354895 -0.064606
6.57175 9.28440 8.43042 0.005237 0.039482 -0.034064
8.03095 0.91968 3.66150 0.074191 -0.056149 -0.136851
1.04659 4.46401 10.09438 -0.047304 0.052603 -0.105244
8.38509 0.96737 7.02018 -0.210922 0.084285 -0.098252
7.69182 8.87478 6.19780 -0.024477 -0.005252 0.008651
9.42744 4.59688 1.02406 0.001141 -0.027716 0.007375
7.59072 0.13526 9.46422 0.092697 -0.018597 -0.084616
9.72471 0.74486 3.79190 -0.043250 -0.120179 -0.090482
0.50397 3.32155 1.18442 0.119050 0.027062 -0.037013
8.73896 9.71948 8.01478 -0.183851 -0.131167 0.298762
4.18262 5.81744 4.09597 -0.148980 1.102551 -0.007431
6.87207 10.03371 5.18834 -0.021970 0.012679 -0.008649
8.05516 5.57826 0.59304 -0.067676 -0.000491 -0.092013
4.23938 8.14579 9.02448 -0.167432 0.054553 0.074236
8.01128 5.88103 5.63044 0.010291 0.012412 0.086975
2.97499 6.33203 2.62025 0.067453 -0.022425 -0.055396
1.01330 9.55406 1.95964 0.031965 -0.000276 -0.036611
9.36867 2.77296 2.14068 -0.315046 -0.553256 -0.431011
1.79600 8.18029 3.61384 0.024386 0.003923 0.022233
0.76213 1.76616 2.30307 0.103532 -0.159858 -0.034831
7.46775 1.79945 2.28332 -0.479248 1.336708 -0.430750
1.61158 4.73897 3.53343 -0.037271 -0.072012 -0.731258
3.54908 2.47791 3.83596 0.675092 0.110275 0.370723
-----------------------------------------------------------------------------------
total drift: -0.012951 -0.005048 -0.015066
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.7232358356 eV
energy without entropy= -655.7661891596 energy(sigma->0) = -655.73755361
d Force = 0.6235529E+00[-0.377E-01, 0.128E+01] d Energy = 0.6233331E+00 0.220E-03
d Force =-0.5516313E+01[-0.617E+01,-0.486E+01] d Ewald =-0.5526031E+01 0.972E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.623333 1 .order -0.623553 -1.284850 0.037745
(g-gl).g = 0.140E+01 g.g = 0.165E+01 gl.gl = 0.232E+01
g(Force) = 0.165E+01 g(Stress)= 0.000E+00 ortho =-0.823E-02
gamma = 0.60396
trial = 0.78083
opt step = 0.75855 (harmonic = 0.75855) maximal distance =0.13899228
next E = -655.723994 (d E = -0.62409)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3968
total energy-change (2. order) :-0.3791663E-03 (-0.1107014E-01)
number of electron 386.0000054 magnetization
augmentation part 18.9899987 magnetization
free energy = -0.655723617960E+03 energy without entropy= -0.655766663820E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.1891613E-03 (-0.2509698E-03)
number of electron 386.0000054 magnetization
augmentation part 18.9899588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9270
0.9270
free energy = -0.655723807121E+03 energy without entropy= -0.655766908857E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2961163E-04 (-0.7831395E-05)
number of electron 386.0000054 magnetization
augmentation part 18.9898474 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2686
1.0137 1.5234
free energy = -0.655723777510E+03 energy without entropy= -0.655766893786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 9( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.5375292E-05 (-0.5028663E-05)
number of electron 386.0000054 magnetization
augmentation part 18.9898474 magnetization
free energy = -0.655723772134E+03 energy without entropy= -0.655766905158E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9073 2 -85.6134 3 -86.4164 4 -85.9499 5 -86.2148
6 -86.0880 7 -86.0115 8 -86.4485 9 -86.4412 10 -86.6962
11 -86.4815 12 -86.1914 13 -86.7246 14 -85.8860 15 -86.1650
16 -86.2774 17 -86.6140 18 -86.8946 19 -85.7854 20 -86.4468
21 -86.3546 22 -86.8564 23 -86.9512 24 -86.5498 25 -85.9320
26 -72.5028 27 -72.5669 28 -72.7782 29 -72.4222 30 -72.2255
31 -72.3208 32 -72.8990 33 -72.6327 34 -72.6405 35 -72.4851
36 -72.5258 37 -72.4350 38 -72.4739 39 -72.9353 40 -72.6073
41 -72.5715 42 -72.6665 43 -72.7716 44 -72.5163 45 -72.9576
46 -72.8943 47 -72.7920 48 -72.8705 49 -72.6228 50 -72.2539
51 -72.6959 52 -72.5277 53 -72.8813 54 -72.8972 55 -72.5173
56 -72.9033 57 -49.9332 58 -49.9463 59 -50.5022 60 -50.2781
61 -49.9175 62 -49.8445 63 -49.9820 64 -64.6929 65 -64.6790
66 -64.6400 67 -64.7485 68 -64.6768 69 -64.6828 70 -64.7502
71 -64.9960 72 -29.4705 73 -35.5679 74 -35.8286 75 -35.1029
76 -34.1058 77 -35.4145 78 -35.8535 79 -34.1514 80 -34.2563
81 -33.6286 82 -34.5394 83 -34.2225 84 -34.0911 85 -34.2746
86 -33.8109 87 -33.9384 88 -34.5734 89 -35.5871 90 -34.2439
91 -34.0970 92 -32.6321 93 -32.7512 94 -32.6664 95 -32.7994
96 -32.3802 97 -32.4193 98 -32.9177 99 -35.6872 100 -36.2195
101 -35.8748
E-fermi : 2.5655 XC(G=0): -9.1483 alpha+bet :-10.1318
Fermi energy: 2.5654771420
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1889 2.00000
2 -17.9429 2.00000
3 -17.9036 2.00000
4 -17.7490 2.00000
5 -17.6366 2.00000
6 -17.5019 2.00000
7 -17.4264 2.00000
8 -17.3215 2.00000
9 -17.1829 2.00000
10 -17.1416 2.00000
11 -17.0283 2.00000
12 -17.0165 2.00000
13 -16.9683 2.00000
14 -16.8844 2.00000
15 -16.8431 2.00000
16 -16.7606 2.00000
17 -16.6598 2.00000
18 -16.6463 2.00000
19 -16.6187 2.00000
20 -16.5701 2.00000
21 -16.5040 2.00000
22 -16.4655 2.00000
23 -16.4485 2.00000
24 -16.3797 2.00000
25 -16.3592 2.00000
26 -16.2883 2.00000
27 -16.2598 2.00000
28 -16.2098 2.00000
29 -16.1886 2.00000
30 -16.1415 2.00000
31 -16.0651 2.00000
32 -14.1577 2.00000
33 -13.8425 2.00000
34 -13.3765 2.00000
35 -12.9364 2.00000
36 -12.7631 2.00000
37 -12.7318 2.00000
38 -12.5468 2.00000
39 -12.3737 2.00000
40 -10.7447 2.00000
41 -9.9290 2.00000
42 -9.6684 2.00000
43 -9.4259 2.00000
44 -9.2314 2.00000
45 -8.8893 2.00000
46 -8.3475 2.00000
47 -7.4656 2.00000
48 -7.3623 2.00000
49 -6.9338 2.00000
50 -6.8977 2.00000
51 -6.7753 2.00000
52 -6.6035 2.00000
53 -6.5278 2.00000
54 -6.3712 2.00000
55 -6.3083 2.00000
56 -6.1355 2.00000
57 -6.0445 2.00000
58 -5.8625 2.00000
59 -5.7711 2.00000
60 -5.5761 2.00000
61 -5.4790 2.00000
62 -5.3394 2.00000
63 -5.2686 2.00000
64 -5.1415 2.00000
65 -5.0576 2.00000
66 -4.9346 2.00000
67 -4.7841 2.00000
68 -4.7218 2.00000
69 -4.6490 2.00000
70 -4.5589 2.00000
71 -4.5226 2.00000
72 -4.4197 2.00000
73 -4.3088 2.00000
74 -4.1384 2.00000
75 -4.1297 2.00000
76 -4.0276 2.00000
77 -4.0115 2.00000
78 -3.9427 2.00000
79 -3.8992 2.00000
80 -3.8329 2.00000
81 -3.7602 2.00000
82 -3.7410 2.00000
83 -3.6724 2.00000
84 -3.6219 2.00000
85 -3.5473 2.00000
86 -3.4472 2.00000
87 -3.4127 2.00000
88 -3.3712 2.00000
89 -3.3133 2.00000
90 -3.2393 2.00000
91 -3.2000 2.00000
92 -3.0828 2.00000
93 -3.0592 2.00000
94 -3.0227 2.00000
95 -2.9492 2.00000
96 -2.8639 2.00000
97 -2.8018 2.00000
98 -2.7516 2.00000
99 -2.6613 2.00000
100 -2.6106 2.00000
101 -2.5779 2.00000
102 -2.5342 2.00000
103 -2.4688 2.00000
104 -2.3757 2.00000
105 -2.3141 2.00000
106 -2.2487 2.00000
107 -2.1719 2.00000
108 -2.1294 2.00000
109 -2.0801 2.00000
110 -2.0477 2.00000
111 -1.9893 2.00000
112 -1.9123 2.00000
113 -1.8668 2.00000
114 -1.8549 2.00000
115 -1.7625 2.00000
116 -1.7480 2.00000
117 -1.6873 2.00000
118 -1.6646 2.00000
119 -1.5817 2.00000
120 -1.5399 2.00000
121 -1.4817 2.00000
122 -1.4183 2.00000
123 -1.3629 2.00000
124 -1.3369 2.00000
125 -1.3008 2.00000
126 -1.2741 2.00000
127 -1.2041 2.00000
128 -1.1935 2.00000
129 -1.1788 2.00000
130 -1.0865 2.00000
131 -1.0106 2.00000
132 -0.9756 2.00000
133 -0.9302 2.00000
134 -0.9130 2.00000
135 -0.8620 2.00000
136 -0.8286 2.00000
137 -0.7914 2.00000
138 -0.7555 2.00000
139 -0.7284 2.00000
140 -0.6749 2.00000
141 -0.6385 2.00000
142 -0.5970 2.00000
143 -0.5647 2.00000
144 -0.4926 2.00000
145 -0.4877 2.00000
146 -0.4319 2.00000
147 -0.4003 2.00000
148 -0.3836 2.00000
149 -0.3325 2.00000
150 -0.3193 2.00000
151 -0.2877 2.00000
152 -0.2605 2.00000
153 -0.1680 2.00000
154 -0.1499 2.00000
155 -0.1443 2.00000
156 -0.0694 2.00000
157 -0.0460 2.00000
158 -0.0329 2.00000
159 -0.0061 2.00000
160 0.0332 2.00000
161 0.0971 2.00000
162 0.1484 2.00000
163 0.1925 2.00000
164 0.2337 2.00000
165 0.2960 2.00000
166 0.3466 2.00000
167 0.3922 2.00000
168 0.4390 2.00000
169 0.4705 2.00000
170 0.5412 2.00000
171 0.5904 2.00000
172 0.6020 2.00000
173 0.6125 2.00000
174 0.7047 2.00000
175 0.7628 2.00000
176 0.7890 2.00000
177 0.8888 2.00000
178 0.9459 2.00000
179 1.0128 2.00000
180 1.0743 2.00000
181 1.1637 2.00000
182 1.2375 2.00000
183 1.3356 2.00000
184 1.4057 2.00000
185 1.4462 2.00000
186 1.7308 2.00000
187 1.8162 2.00000
188 1.8212 2.00000
189 2.0923 2.00413
190 2.1207 2.00726
191 2.2325 2.04020
192 2.3905 2.01368
193 2.4468 1.83400
194 6.2468 -0.00000
195 6.6533 -0.00000
196 6.9374 -0.00000
197 7.0407 -0.00000
198 7.3035 -0.00000
199 7.4124 -0.00000
200 7.6734 -0.00000
201 7.7294 -0.00000
202 7.9706 0.00000
203 8.0617 0.00000
204 8.0802 0.00000
205 8.2272 0.00000
206 8.2564 0.00000
207 8.3625 0.00000
208 8.4671 0.00000
209 8.4829 0.00000
210 8.5571 0.00000
211 8.6396 0.00000
212 8.7133 0.00000
213 8.8342 0.00000
214 8.8787 0.00000
215 8.9621 0.00000
216 8.9967 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.714 26.112 -0.006 0.011 0.003 -0.012 0.022 0.005
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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 492.47108 492.47108 492.47108
Ewald -4248.99859 -4219.77629 -3619.87561 516.54021 -241.60127 272.66745
Hartree 2585.06796 2543.50154 2945.73246 45.32202 -139.41430 110.99061
E(xc) -1667.26427 -1667.47685 -1667.49438 0.60425 -0.40965 0.67654
Local -3649.89145 -3593.60633 -4580.56789 -504.04592 378.93146 -351.35481
n-local -135.35065 -122.93634 -124.68500 18.85055 -0.09728 -5.17126
augment 95.46503 92.15570 90.61275 -4.08290 -0.36855 -0.71645
Kinetic 6555.83977 6483.83769 6466.11067 -90.46246 3.54915 -20.51323
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.3388826 8.1702133 2.3040781 -17.2742603 0.5895527 6.5788546
in kB 41.7647819 12.4813872 3.5198703 -26.3893637 0.9006417 10.0503167
external PRESSURE = 19.2553464 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.989E+02 -.137E+02 -.674E+02 0.107E+03 0.126E+02 0.651E+02 -.847E+01 0.333E+00 0.298E+01 -.111E-02 -.158E-02 -.119E-01
0.440E+02 -.424E+02 0.342E+02 -.469E+02 0.365E+02 -.411E+02 0.325E+01 0.616E+01 0.706E+01 -.416E-02 -.386E-02 -.323E-03
0.245E+02 -.340E+02 -.104E+03 -.194E+02 0.347E+02 0.120E+03 -.513E+01 -.502E+00 -.172E+02 0.201E-02 -.149E-02 -.887E-02
0.465E+02 -.393E+02 -.958E+02 -.378E+02 0.250E+02 0.104E+03 -.862E+01 0.143E+02 -.834E+01 -.279E-02 -.106E-01 -.869E-02
0.173E+02 -.321E+02 -.716E+02 -.178E+02 0.320E+02 0.702E+02 -.457E-01 0.149E+00 0.586E+00 0.710E-02 0.427E-02 -.524E-02
-.287E+02 -.443E+02 0.622E+01 0.312E+02 0.506E+02 -.715E+01 -.261E+01 -.638E+01 0.906E+00 0.286E-03 0.405E-03 0.869E-04
0.285E+02 0.718E+02 -.282E+01 -.311E+02 -.782E+02 0.304E+01 0.270E+01 0.648E+01 -.189E+00 -.522E-03 -.523E-03 0.624E-03
-.255E+01 0.982E+01 -.522E+02 0.120E+01 -.113E+02 0.564E+02 0.194E+01 0.176E+01 -.563E+01 0.142E-02 -.645E-03 -.125E-02
-.177E+02 -.509E+02 0.154E+02 0.176E+02 0.547E+02 -.176E+02 0.307E+00 -.415E+01 0.286E+01 0.439E-03 0.363E-04 -.775E-03
0.236E+02 -.454E+02 0.428E+00 -.263E+02 0.513E+02 0.114E+01 0.259E+01 -.613E+01 -.144E+01 -.121E-02 -.772E-03 0.278E-03
0.268E+02 -.474E+02 -.389E+02 -.285E+02 0.530E+02 0.436E+02 0.176E+01 -.518E+01 -.474E+01 0.141E-02 -.480E-02 -.746E-02
-.592E+01 0.236E+02 0.364E+02 0.545E+01 -.257E+02 -.413E+02 0.473E+00 0.217E+01 0.491E+01 0.387E-04 0.386E-03 0.890E-03
0.188E+02 -.327E+02 -.266E+02 -.225E+02 0.351E+02 0.287E+02 0.377E+01 -.246E+01 -.232E+01 0.784E-03 -.273E-03 -.727E-03
0.215E+02 -.390E+02 0.334E+02 -.232E+02 0.431E+02 -.369E+02 0.164E+01 -.403E+01 0.342E+01 0.216E-02 -.172E-02 0.257E-02
0.288E+02 -.123E+02 0.273E+02 -.331E+02 0.151E+02 -.300E+02 0.409E+01 -.275E+01 0.260E+01 -.196E-03 -.112E-04 0.828E-03
-.131E+02 0.743E+00 -.372E+02 0.154E+02 -.132E+01 0.421E+02 -.232E+01 0.577E+00 -.484E+01 -.141E-03 0.656E-04 0.186E-03
-.705E+01 0.394E+02 0.511E+01 0.916E+01 -.445E+02 -.577E+01 -.212E+01 0.513E+01 0.673E+00 0.178E-02 -.696E-03 -.532E-03
-.382E+02 -.152E+02 0.392E+01 0.430E+02 0.182E+02 -.379E+01 -.470E+01 -.297E+01 -.211E+00 -.201E-03 0.781E-04 0.263E-04
-.222E+02 -.267E+02 -.130E+02 0.262E+02 0.284E+02 0.159E+02 -.405E+01 -.185E+01 -.294E+01 0.406E-05 -.136E-05 -.115E-02
0.458E+02 0.913E+00 -.300E+02 -.501E+02 -.264E+01 0.329E+02 0.442E+01 0.175E+01 -.296E+01 0.336E-02 0.458E-03 -.117E-02
0.184E+02 0.299E+02 -.175E+02 -.209E+02 -.346E+02 0.203E+02 0.235E+01 0.452E+01 -.248E+01 -.130E-03 0.114E-03 0.109E-02
0.169E+02 -.616E+02 -.109E+02 -.181E+02 0.703E+02 0.118E+02 0.103E+01 -.768E+01 -.886E+00 0.729E-03 0.892E-03 -.133E-02
-.149E+01 -.464E+02 0.730E+00 -.195E+00 0.515E+02 -.854E+00 0.166E+01 -.507E+01 0.116E+00 0.408E-03 -.214E-03 -.138E-03
0.307E+02 0.192E+02 0.277E+02 -.354E+02 -.194E+02 -.305E+02 0.466E+01 0.191E+00 0.268E+01 0.871E-03 -.186E-03 -.271E-03
0.272E+02 -.668E+01 0.649E+01 -.287E+02 0.975E+01 -.673E+01 0.139E+01 -.303E+01 0.317E+00 -.260E-03 -.394E-03 0.780E-03
0.741E+01 0.483E+01 0.131E+02 -.746E+01 -.499E+01 -.160E+02 0.648E-01 0.173E+00 0.293E+01 0.244E-05 0.388E-04 0.234E-03
0.732E+00 0.793E+01 -.811E+01 0.739E+00 -.108E+02 0.871E+01 -.140E+01 0.283E+01 -.652E+00 -.862E-04 -.467E-03 -.297E-02
0.180E+02 0.173E+02 -.154E+01 -.197E+02 -.201E+02 0.134E+01 0.174E+01 0.275E+01 0.160E+00 -.488E-04 0.513E-03 -.700E-03
0.551E+00 -.239E+02 -.186E+02 -.277E+00 0.258E+02 0.193E+02 -.590E+00 -.251E+01 -.116E+01 0.134E-02 -.208E-03 -.139E-02
0.969E+01 0.425E+01 -.235E+02 -.109E+02 -.308E+01 0.263E+02 0.126E+01 -.116E+01 -.277E+01 -.106E-03 0.505E-03 -.108E-02
0.199E+02 -.208E+02 -.194E+02 -.214E+02 0.231E+02 0.202E+02 0.158E+01 -.240E+01 -.801E+00 0.492E-03 0.894E-03 -.215E-02
-.247E+02 -.228E+02 -.419E+02 0.248E+02 0.252E+02 0.460E+02 -.618E+00 -.995E+00 -.455E+01 0.119E-02 0.196E-03 -.526E-03
0.245E+02 0.781E+00 0.549E+02 -.269E+02 -.147E+01 -.625E+02 0.236E+01 0.621E+00 0.694E+01 -.137E-02 -.580E-03 -.812E-02
-.914E+01 0.202E+01 0.459E+02 0.116E+02 -.323E+01 -.517E+02 -.175E+01 0.133E+01 0.614E+01 0.997E-03 -.477E-03 -.644E-02
-----------------------------------------------------------------------------------------------
0.597E+02 -.110E+03 -.450E+02 0.409E-13 0.799E-14 -.213E-13 -.596E+02 0.110E+03 0.450E+02 -.407E-01 0.377E-02 0.241E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84236 6.81092 9.14618 -0.173795 -0.214530 0.379654
7.99610 5.96234 7.12759 -0.187543 0.109541 0.006012
3.85141 4.40610 0.54954 -0.583745 -0.040145 -0.453736
2.35378 7.63225 2.36042 -0.135292 -0.042181 -0.024483
7.04512 8.26305 0.34362 0.277634 0.418518 -0.000441
5.68992 5.77017 7.29668 -0.026011 -0.350043 -0.426251
2.41231 1.22640 4.89495 0.109360 -0.377373 -0.147639
5.65115 4.35789 2.99181 -0.390283 -0.267079 0.702690
5.44647 0.96156 9.51174 -0.152673 0.067193 0.024172
0.46256 5.02416 5.28876 -0.310472 -0.026073 -0.280986
4.50093 0.28367 6.89875 -0.130442 0.147460 0.460253
2.24286 2.32881 9.80312 -0.035920 0.319980 0.120441
9.94061 1.57028 8.75250 0.202975 -0.230552 0.775717
8.64732 8.86875 4.04424 -0.141337 0.107529 -0.433827
5.67612 1.46279 2.03387 0.183383 0.052732 1.394363
10.00391 6.98620 0.38733 -0.233499 0.150066 0.355686
8.85908 3.85575 7.28527 0.297300 -0.193810 0.109268
6.09776 2.77593 7.23228 -0.140418 -0.537967 0.821868
1.73450 0.67426 2.01326 -0.428810 0.109950 -0.242246
5.62812 8.12714 5.45227 0.142151 0.031515 -0.071184
0.18791 9.86222 6.30878 0.366319 0.177815 -0.428575
5.01265 8.79785 2.62621 0.182759 0.571117 -0.215313
0.29027 7.28401 7.54717 0.201406 0.005520 0.060361
8.52196 5.86537 2.93339 0.651724 0.018053 0.079780
9.01244 1.38371 1.60147 0.111001 -0.195727 0.119154
6.37433 6.94143 9.80614 -0.147616 -0.443569 -0.303993
3.79250 5.89235 10.03133 0.328139 0.210260 -0.268604
5.22839 4.39105 1.40057 0.516846 0.111959 -0.309450
2.68983 0.72864 3.31981 -0.008558 -0.262084 0.224531
2.37617 0.98495 0.56041 -0.142531 -0.164779 0.124547
3.59801 3.26308 9.51943 0.101429 -0.135599 -0.199375
5.26585 4.16152 7.12014 -0.147338 0.596833 -0.103647
6.29548 8.18431 1.81429 -0.343604 0.238665 0.428132
5.39405 6.57901 5.88727 -0.056482 -0.245819 0.153965
4.19928 0.59152 8.49438 -0.167811 -0.186917 -0.631888
4.67896 1.39565 0.76333 0.575335 -0.137894 -0.394877
8.63170 7.46318 3.22962 -0.085346 -0.005835 -0.004310
6.19869 2.27276 8.80207 -0.003751 0.156099 -0.336097
5.47270 1.52696 6.38820 -0.128902 -0.228357 -0.173357
0.57324 6.73449 9.06094 0.026995 -0.004702 -0.058555
1.38773 1.80911 8.50352 0.184274 0.061233 -0.408439
1.01971 8.73369 7.24519 -0.033645 -0.062227 0.202500
8.80443 7.37859 7.50235 -0.489641 -0.087020 0.001380
1.15687 7.38709 1.28216 -0.038267 -0.050394 0.017304
7.58185 3.03113 6.62198 0.324464 0.097745 -0.108591
9.26344 3.07153 8.68118 -0.194154 0.205428 -0.346070
7.02037 5.24511 3.18201 -0.414760 -0.109976 0.103268
4.73243 8.11384 4.07571 -0.028617 -0.141876 -0.018116
5.15470 8.95095 6.80665 0.093848 -0.264674 0.007872
9.91527 8.83449 5.09634 0.110406 -0.153600 0.221710
3.59679 8.60696 1.79920 0.173213 -0.011721 0.017210
5.47436 0.16923 2.99659 -0.509721 -0.788606 -0.214437
0.70935 6.21602 6.38830 -0.034186 -0.027367 0.167234
10.08488 3.71070 6.16825 -0.034471 0.204286 0.148139
9.59135 5.18900 3.99929 -0.055732 0.038436 0.200766
9.77894 1.01057 0.16474 -0.028912 -0.040913 -0.427484
6.66350 9.72466 9.43579 -0.288737 0.156624 0.175259
8.87551 0.36969 3.18471 0.289165 -0.118826 0.204154
1.36797 3.65488 0.60524 -0.064067 -0.043376 -0.124804
9.18214 0.42293 7.52679 -0.009824 -0.028857 -0.122152
7.22607 8.98927 5.20812 -0.173809 -0.105789 0.067796
7.25157 1.54454 1.18845 0.916144 1.204858 0.633886
9.01071 5.59587 1.14187 -0.073286 -0.013109 0.166607
8.78505 8.22561 0.34125 0.091726 -0.080985 -0.020291
3.24276 0.08355 5.83402 -0.299170 0.043972 -0.072459
1.91367 4.82377 4.48485 0.479454 -0.048552 1.367727
4.31751 4.83339 4.00224 0.704488 -0.667796 0.015237
5.73847 2.68237 3.29340 -0.549907 -0.785712 0.643663
0.80394 1.07521 5.44053 0.305327 0.292926 0.152215
3.25863 2.69747 4.81935 -0.100758 0.188649 -0.560027
2.46817 4.05209 1.49889 0.078125 -0.011780 0.082237
3.21387 4.12995 4.59931 -0.542160 0.020740 -0.864293
9.16160 9.17104 0.20093 -0.044369 -0.075865 -0.026104
2.84043 9.30142 5.86104 0.076789 0.153153 0.025876
5.39498 2.38553 4.25934 0.601452 0.246991 -1.393331
7.17493 2.50012 0.59284 0.163759 -0.317272 0.704401
0.40635 2.00032 5.67319 -0.149663 -0.201399 0.122600
2.20574 4.77033 2.15913 0.068079 0.355270 -0.068231
6.57179 9.28462 8.43078 0.005102 0.035126 -0.039541
8.03061 0.91993 3.66146 0.075549 -0.057804 -0.133756
1.04658 4.46400 10.09443 -0.046919 0.051189 -0.103664
8.38476 0.96759 7.02026 -0.201980 0.079355 -0.096964
7.69183 8.87480 6.19781 -0.023762 -0.005181 0.008397
9.42750 4.59686 1.02405 0.000996 -0.026672 0.007157
7.59069 0.13533 9.46427 0.093217 -0.018882 -0.084076
9.72433 0.74486 3.79126 -0.036064 -0.117199 -0.080500
0.50382 3.32147 1.18440 0.118278 0.027555 -0.035872
8.73911 9.71951 8.01449 -0.180955 -0.127353 0.295184
4.18231 5.81767 4.09617 -0.140667 1.065844 -0.012621
6.87207 10.03373 5.18830 -0.021487 0.011810 -0.008352
8.05514 5.57827 0.59309 -0.065707 -0.000479 -0.090406
4.23959 8.14615 9.02403 -0.165836 0.049921 0.076530
8.01124 5.88100 5.63029 0.010820 0.012678 0.087876
2.97487 6.33187 2.62038 0.067136 -0.020043 -0.055597
1.01342 9.55416 1.95968 0.030329 -0.000627 -0.036113
9.36888 2.77348 2.14104 -0.315122 -0.550061 -0.428271
1.79593 8.18030 3.61386 0.024440 0.004124 0.021943
0.76214 1.76632 2.30313 0.101380 -0.159465 -0.035266
7.46660 1.79536 2.28389 -0.470543 1.354519 -0.434179
1.61141 4.73863 3.53268 -0.022140 -0.065735 -0.678203
3.54628 2.47697 3.83728 0.688498 0.114992 0.350322
-----------------------------------------------------------------------------------
total drift: -0.016789 -0.002936 -0.008002
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -655.7237721343 eV
energy without entropy= -655.7669051575 energy(sigma->0) = -655.73814981
d Force = 0.5242105E-03[-0.287E-04, 0.108E-02] d Energy = 0.5362987E-03-0.121E-04
d Force = 0.1756051E+00[ 0.175E+00, 0.176E+00] d Ewald = 0.1756052E+00-0.114E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4037764E+00 (-0.1098098E+02)
number of electron 385.9999973 magnetization
augmentation part 18.9839904 magnetization
free energy = -0.656127553893E+03 energy without entropy= -0.656169653645E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.1862222E+00 (-0.2547510E+00)
number of electron 385.9999972 magnetization
augmentation part 19.0045024 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8934
0.8934
free energy = -0.656313776133E+03 energy without entropy= -0.656356716527E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.3285911E-01 (-0.7607018E-02)
number of electron 385.9999972 magnetization
augmentation part 18.9948723 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
1.0667 1.6592
free energy = -0.656280917021E+03 energy without entropy= -0.656323747029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.9001051E-02 (-0.6597479E-02)
number of electron 385.9999972 magnetization
augmentation part 18.9886628 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2476
1.8953 0.9237 0.9237
free energy = -0.656271915970E+03 energy without entropy= -0.656315712549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.6826576E-04 (-0.1082429E-02)
number of electron 385.9999972 magnetization
augmentation part 18.9885119 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
2.1511 1.0005 1.0005 0.7329
free energy = -0.656271847704E+03 energy without entropy= -0.656314811333E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4552
total energy-change (2. order) : 0.2039436E-04 (-0.4033901E-03)
number of electron 385.9999972 magnetization
augmentation part 18.9907518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1888
2.3556 1.1123 1.1123 0.6820 0.6820
free energy = -0.656271827310E+03 energy without entropy= -0.656315414938E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.7093597E-05 (-0.5299745E-04)
number of electron 385.9999972 magnetization
augmentation part 18.9899225 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2119
2.3837 1.2174 1.2174 0.9618 0.9618 0.5294
free energy = -0.656271820216E+03 energy without entropy= -0.656315072996E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.5786135E-04 (-0.1708512E-04)
number of electron 385.9999972 magnetization
augmentation part 18.9907009 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2406
2.5722 1.5560 1.2061 1.0309 1.0309 0.7591 0.5289
free energy = -0.656271762355E+03 energy without entropy= -0.656315183020E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.1101518E-05 (-0.1137100E-04)
number of electron 385.9999972 magnetization
augmentation part 18.9903365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2265
2.5837 1.5960 1.0045 1.0045 1.2042 0.9460 0.9460 0.5271
free energy = -0.656271761253E+03 energy without entropy= -0.656315302130E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 10( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2632
total energy-change (2. order) : 0.3536436E-05 (-0.1321138E-05)
number of electron 385.9999972 magnetization
augmentation part 18.9903365 magnetization
free energy = -0.656271757717E+03 energy without entropy= -0.656315334039E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8311 2 -85.5675 3 -86.4202 4 -85.9364 5 -86.2579
6 -86.0162 7 -85.8974 8 -86.4971 9 -86.4811 10 -86.6912
11 -86.4964 12 -86.2247 13 -86.7479 14 -85.9378 15 -86.2224
16 -86.3272 17 -86.5499 18 -86.9635 19 -85.7636 20 -86.4416
21 -86.3432 22 -86.8160 23 -86.8922 24 -86.6163 25 -85.9012
26 -72.4447 27 -72.5517 28 -72.6584 29 -72.3283 30 -72.2343
31 -72.3822 32 -72.8828 33 -72.6271 34 -72.6301 35 -72.5401
36 -72.6521 37 -72.5285 38 -72.5079 39 -72.9588 40 -72.5794
41 -72.5814 42 -72.5340 43 -72.7115 44 -72.5879 45 -72.8861
46 -72.8289 47 -72.7368 48 -72.8104 49 -72.5870 50 -72.2636
51 -72.5917 52 -72.7668 53 -72.8207 54 -72.8740 55 -72.6492
56 -72.9646 57 -49.9709 58 -49.9780 59 -50.5347 60 -50.2647
61 -49.9514 62 -49.8311 63 -50.0327 64 -64.7912 65 -64.6328
66 -64.7003 67 -64.7219 68 -64.8020 69 -64.6354 70 -64.6364
71 -65.0387 72 -29.3501 73 -35.6656 74 -35.8561 75 -35.4880
76 -34.4535 77 -35.4626 78 -35.8607 79 -34.0901 80 -34.2652
81 -33.6619 82 -34.5052 83 -34.2366 84 -34.1198 85 -34.2462
86 -33.8599 87 -33.9679 88 -34.4987 89 -35.2025 90 -34.2731
91 -34.1166 92 -32.5642 93 -32.7281 94 -32.6737 95 -32.8094
96 -32.3197 97 -32.4099 98 -32.9353 99 -35.6558 100 -35.9471
101 -35.7131
E-fermi : 2.5349 XC(G=0): -9.1469 alpha+bet :-10.1318
Fermi energy: 2.5348945849
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1808 2.00000
2 -17.9630 2.00000
3 -17.8662 2.00000
4 -17.7286 2.00000
5 -17.6182 2.00000
6 -17.4830 2.00000
7 -17.4421 2.00000
8 -17.3250 2.00000
9 -17.2027 2.00000
10 -17.1395 2.00000
11 -17.0007 2.00000
12 -16.9754 2.00000
13 -16.9327 2.00000
14 -16.9110 2.00000
15 -16.7928 2.00000
16 -16.7523 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4269.23953 -4205.09936 -3618.91993 530.84000 -236.67574 237.01917
Hartree 2574.42680 2551.19382 2943.11341 56.79682 -137.24250 97.59186
E(xc) -1667.42295 -1667.64350 -1667.77133 0.57068 -0.40257 0.63231
Local -3619.96845 -3614.33014 -4579.97011 -530.97704 372.32266 -304.73470
n-local -135.85785 -123.14086 -124.16683 19.36771 0.31523 -5.91314
augment 95.42494 92.08532 90.48349 -4.10137 -0.32082 -0.60887
Kinetic 6557.07327 6483.10341 6468.67026 -88.95370 2.11980 -18.01474
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.9073028 8.6397720 3.9100437 -16.4569163 0.1160570 5.9718859
in kB 41.1054705 13.1987177 5.9732552 -25.1407321 0.1772967 9.1230691
external PRESSURE = 20.0924811 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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0.242E+02 0.152E+01 0.526E+02 -.259E+02 -.211E+01 -.582E+02 0.208E+01 0.658E+00 0.618E+01 -.295E-03 0.873E-05 0.483E-03
-.110E+02 0.280E+01 0.445E+02 0.137E+02 -.414E+01 -.502E+02 -.224E+01 0.119E+01 0.610E+01 0.894E-03 0.354E-03 -.343E-03
-----------------------------------------------------------------------------------------------
0.542E+02 -.104E+03 -.387E+02 0.711E-13 -.166E-12 -.355E-13 -.542E+02 0.104E+03 0.387E+02 0.136E-01 0.662E-02 0.476E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84278 6.80567 9.14267 0.033277 -0.008859 0.175830
7.98370 5.96567 7.12933 -0.002168 -0.019282 0.036968
3.84531 4.39964 0.54515 0.054023 0.202313 -0.383156
2.34774 7.62911 2.35882 0.245711 0.168129 0.060996
7.05141 8.26470 0.34345 -0.342451 0.147557 0.040101
5.68724 5.76275 7.28187 -0.116007 -0.122632 -0.087028
2.41760 1.22536 4.89197 0.224066 -0.105166 -0.258876
5.64781 4.34296 3.00541 -0.364219 -0.201980 0.213606
5.42614 0.97007 9.52063 0.408519 -0.201669 -0.584699
0.46396 5.02624 5.28415 -0.356831 0.105876 0.260436
4.49093 0.27859 6.89727 -0.066274 -0.184989 0.205053
2.24319 2.33623 9.80328 -0.016251 0.098897 -0.064019
9.95923 1.56441 8.75552 -0.091261 0.068724 0.335320
8.64456 8.86809 4.03485 -0.023406 0.151799 -0.082101
5.68106 1.44237 2.05487 0.384559 0.225205 0.189476
9.99797 6.98995 0.39770 -0.091152 -0.003686 0.061955
8.86330 3.85592 7.28688 0.092424 -0.055055 0.129693
6.09139 2.76463 7.23980 0.062427 0.008052 0.352574
1.72475 0.67249 2.01541 -0.090647 0.023433 -0.039150
5.63070 8.12158 5.45076 -0.087644 -0.152002 -0.044414
0.17808 9.86327 6.29563 0.664476 0.071181 -0.015249
5.01549 8.81151 2.62752 -0.541765 -0.559884 -0.156925
0.28452 7.27839 7.55121 -0.137654 0.199586 0.012403
8.53275 5.86672 2.94015 0.016184 -0.214824 -0.013115
9.00847 1.35762 1.58960 0.703105 -0.107902 0.324268
6.37181 6.93629 9.80254 0.100931 -0.163547 -0.104390
3.81369 5.88776 10.02393 -0.033000 -0.088040 -0.062976
5.23227 4.40192 1.40231 0.309569 -0.067023 -0.209974
2.67340 0.71186 3.33637 -0.088140 -0.450632 -0.430867
2.36018 0.98547 0.55811 0.079618 -0.056766 0.095482
3.59802 3.26986 9.50047 0.053650 -0.264056 -0.023534
5.25797 4.17192 7.11402 0.072053 -0.300293 -0.084302
6.28871 8.19152 1.82303 0.069411 0.228098 0.021981
5.38505 6.56707 5.88336 -0.002120 0.060734 -0.076158
4.20157 0.59010 8.48691 -0.319817 -0.130985 -0.425847
4.68970 1.39108 0.76505 0.494270 0.007880 0.099167
8.62606 7.46209 3.22780 -0.022250 0.005310 -0.047526
6.19955 2.27333 8.80201 -0.129401 0.019888 -0.091259
5.47166 1.51449 6.38350 -0.085542 -0.025839 -0.093182
0.57421 6.74172 9.06599 -0.125452 -0.045456 0.132933
1.40381 1.81876 8.48776 0.057032 0.072082 -0.241806
1.00756 8.73056 7.25689 -0.122681 0.119461 -0.003710
8.78074 7.38445 7.50283 -0.004978 -0.117506 0.080946
1.15419 7.38503 1.28587 -0.173722 -0.074810 -0.052549
7.58802 3.03242 6.62059 -0.194348 -0.020496 -0.010209
9.25635 3.07229 8.67908 0.116653 -0.206887 -0.146454
7.01045 5.25256 3.19093 -0.178886 -0.246531 0.095717
4.73022 8.09749 4.07510 0.087956 0.105753 -0.202228
5.16017 8.94039 6.81025 -0.095982 -0.003096 -0.023692
9.91648 8.82171 5.09637 -0.065055 -0.096975 0.012190
3.59889 8.60248 1.79394 0.112992 -0.032490 0.133585
5.43452 0.16597 2.98709 -0.268105 -0.747965 0.392349
0.70815 6.21046 6.39791 -0.123611 0.002796 0.114096
10.08529 3.72583 6.17270 0.012844 0.025860 0.084109
9.58161 5.18661 4.01399 0.027473 0.045172 0.047673
9.80292 0.99669 0.15566 -0.269564 -0.093820 -0.123706
6.65804 9.72462 9.43510 -0.197791 0.328320 0.120595
8.89370 0.36893 3.18702 0.044910 -0.250298 0.183271
1.36838 3.65591 0.59812 -0.118096 0.093018 -0.041555
9.17468 0.41725 7.53135 0.165243 -0.062849 -0.152915
7.22161 8.98677 5.20959 0.036753 -0.021152 -0.107319
7.28033 1.56868 1.22555 -0.191227 0.295010 0.855940
9.00687 5.59558 1.14501 -0.037675 -0.056831 0.171834
8.77980 8.22416 0.34048 0.279983 0.044933 0.043706
3.22162 0.07449 5.83813 0.323438 0.234484 0.215765
1.92691 4.84995 4.51495 -0.141402 -0.163141 -0.363367
4.31346 4.82347 4.00296 0.694959 0.875737 -0.028482
5.69829 2.64227 3.27959 -0.053021 0.720210 0.371437
0.82174 1.08561 5.44603 -0.171952 -0.105263 0.315544
3.26938 2.69625 4.77373 -0.316786 0.367980 -0.314445
2.46826 4.05421 1.49219 0.025049 0.063702 0.216638
3.19867 4.13327 4.57590 -0.147972 -0.390470 -0.400535
9.16092 9.16893 0.19924 -0.051909 -0.117166 -0.048184
2.84703 9.28792 5.86792 -0.111883 -0.037478 -0.028081
5.40914 2.38886 4.24407 0.290101 -0.198300 -0.574880
7.18609 2.49922 0.68575 0.000961 0.714750 -0.540401
0.39683 1.98740 5.68455 -0.188765 0.086613 0.105884
2.21935 4.79502 2.13761 0.033621 0.272129 -0.096056
6.57102 9.28026 8.42089 -0.006425 0.189091 0.259886
8.04099 0.91222 3.65858 0.092960 -0.027053 -0.210991
1.04540 4.46569 10.09014 -0.056902 0.055974 -0.118261
8.38662 0.96455 7.01540 -0.267223 0.122338 -0.028375
7.69089 8.87434 6.19784 -0.018607 -0.010917 -0.003932
9.42612 4.59657 1.02439 -0.001488 0.006170 0.006537
7.59411 0.13314 9.46063 -0.093341 -0.056894 -0.090215
9.73233 0.74149 3.80422 0.051902 -0.091983 -0.116344
0.51097 3.32402 1.18371 0.023027 -0.033931 -0.025023
8.73011 9.71483 8.03007 -0.088963 0.003673 0.146611
4.18558 5.84363 4.09096 0.085453 -0.377764 -0.113150
6.87133 10.03360 5.18884 -0.039051 -0.023621 0.006431
8.05368 5.57820 0.58922 -0.047285 0.006281 -0.017270
4.22970 8.13894 9.03697 -0.141984 0.048662 0.040479
8.01249 5.88208 5.63664 -0.016453 0.011396 0.010629
2.97968 6.33504 2.61542 0.043053 -0.070573 -0.047372
1.01143 9.55173 1.95756 -0.002516 -0.043966 -0.052458
9.35453 2.74470 2.11980 -0.121874 -0.414640 -0.385255
1.79837 8.18024 3.61382 0.004234 -0.009040 0.023133
0.76504 1.75787 2.30048 -0.016370 -0.000358 0.007974
7.48035 1.93340 2.25753 -0.225142 1.111647 0.268584
1.61477 4.74501 3.53074 0.346696 0.068859 0.561909
3.63388 2.50294 3.81591 0.476923 -0.149929 0.446274
-----------------------------------------------------------------------------------
total drift: -0.013439 -0.006609 -0.016332
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.2717577169 eV
energy without entropy= -656.3153340388 energy(sigma->0) = -656.28628316
d Force = 0.5466973E+00[ 0.140E+00, 0.953E+00] d Energy = 0.5479856E+00-0.129E-02
d Force = 0.4629321E+01[ 0.420E+01, 0.506E+01] d Ewald = 0.4608395E+01 0.209E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.547986 1 .order -0.546697 -0.953290 -0.140104
(g-gl).g = 0.144E+01 g.g = 0.156E+01 gl.gl = 0.165E+01
g(Force) = 0.156E+01 g(Stress)= 0.000E+00 ortho = 0.129E-02
gamma = 0.87399
trial = 0.61216
opt step = 0.71763 (harmonic = 0.71763) maximal distance =0.16181961
next E = -656.282539 (d E = -0.55877)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.7630983E-02 (-0.3268354E+00)
number of electron 385.9999968 magnetization
augmentation part 18.9893270 magnetization
free energy = -0.656279392237E+03 energy without entropy= -0.656322755746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.5362153E-02 (-0.7375858E-02)
number of electron 385.9999968 magnetization
augmentation part 18.9898092 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8998
0.8998
free energy = -0.656284754389E+03 energy without entropy= -0.656327908943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.9446061E-03 (-0.2190201E-03)
number of electron 385.9999968 magnetization
augmentation part 18.9903518 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3286
1.0580 1.5993
free energy = -0.656283809783E+03 energy without entropy= -0.656327153865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2223401E-03 (-0.1605808E-03)
number of electron 385.9999968 magnetization
augmentation part 18.9887520 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1866
1.9305 1.0028 0.6265
free energy = -0.656283587443E+03 energy without entropy= -0.656326378924E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.4360556E-04 (-0.3279601E-04)
number of electron 385.9999968 magnetization
augmentation part 18.9896882 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
2.1248 1.0062 1.0062 0.5268
free energy = -0.656283543838E+03 energy without entropy= -0.656326717037E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.6273967E-05 (-0.1333496E-04)
number of electron 385.9999968 magnetization
augmentation part 18.9897247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
2.3598 1.1469 1.1469 0.6940 0.5105
free energy = -0.656283537564E+03 energy without entropy= -0.656326660336E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 11( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) :-0.2013308E-05 (-0.3534328E-05)
number of electron 385.9999968 magnetization
augmentation part 18.9897247 magnetization
free energy = -0.656283539577E+03 energy without entropy= -0.656326625896E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8186 2 -85.5603 3 -86.4207 4 -85.9343 5 -86.2664
6 -86.0042 7 -85.8772 8 -86.5058 9 -86.4880 10 -86.6882
11 -86.4992 12 -86.2305 13 -86.7528 14 -85.9478 15 -86.2314
16 -86.3363 17 -86.5393 18 -86.9759 19 -85.7599 20 -86.4412
21 -86.3423 22 -86.8098 23 -86.8819 24 -86.6280 25 -85.8975
26 -72.4354 27 -72.5485 28 -72.6365 29 -72.3113 30 -72.2350
31 -72.3931 32 -72.8807 33 -72.6269 34 -72.6298 35 -72.5499
36 -72.6733 37 -72.5458 38 -72.5139 39 -72.9622 40 -72.5741
41 -72.5842 42 -72.5098 43 -72.7023 44 -72.6011 45 -72.8737
46 -72.8175 47 -72.7266 48 -72.8004 49 -72.5814 50 -72.2662
51 -72.5734 52 -72.8115 53 -72.8093 54 -72.8690 55 -72.6717
56 -72.9773 57 -49.9776 58 -49.9859 59 -50.5400 60 -50.2634
61 -49.9579 62 -49.8299 63 -50.0418 64 -64.8095 65 -64.6265
66 -64.7060 67 -64.7146 68 -64.8261 69 -64.6294 70 -64.6097
71 -65.0431 72 -29.3258 73 -35.6837 74 -35.8597 75 -35.5563
76 -34.5271 77 -35.4705 78 -35.8592 79 -34.0802 80 -34.2700
81 -33.6674 82 -34.4999 83 -34.2396 84 -34.1253 85 -34.2424
86 -33.8707 87 -33.9729 88 -34.4865 89 -35.1412 90 -34.2789
91 -34.1206 92 -32.5543 93 -32.7249 94 -32.6753 95 -32.8118
96 -32.3106 97 -32.4087 98 -32.9390 99 -35.6435 100 -35.9036
101 -35.6759
E-fermi : 2.5387 XC(G=0): -9.1468 alpha+bet :-10.1318
Fermi energy: 2.5386726599
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -17.9753 2.00000
3 -17.8608 2.00000
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66 -4.9193 2.00000
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160 0.0442 2.00000
161 0.0847 2.00000
162 0.1542 2.00000
163 0.2127 2.00000
164 0.2226 2.00000
165 0.2997 2.00000
166 0.3234 2.00000
167 0.4007 2.00000
168 0.4256 2.00000
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170 0.5107 2.00000
171 0.5354 2.00000
172 0.5665 2.00000
173 0.6188 2.00000
174 0.6994 2.00000
175 0.7111 2.00000
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184 1.3984 2.00000
185 1.4912 2.00000
186 1.6681 2.00000
187 1.7197 2.00000
188 1.7970 2.00000
189 1.8961 2.00005
190 2.1578 2.02149
191 2.2420 2.05677
192 2.3814 1.97299
193 2.3980 1.92203
194 6.3108 -0.00000
195 6.7103 -0.00000
196 7.0009 -0.00000
197 7.0758 -0.00000
198 7.3469 -0.00000
199 7.4870 -0.00000
200 7.7228 -0.00000
201 7.7991 -0.00000
202 8.0026 0.00000
203 8.0767 0.00000
204 8.0892 0.00000
205 8.2475 0.00000
206 8.2795 0.00000
207 8.3591 0.00000
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209 8.4648 0.00000
210 8.5582 0.00000
211 8.6862 0.00000
212 8.7063 0.00000
213 8.8371 0.00000
214 8.8668 0.00000
215 8.9526 0.00000
216 9.0044 0.00000
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242 10.4936 0.00000
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244 10.5808 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1702 2.00000
2 -17.9891 2.00000
3 -17.8729 2.00000
4 -17.7497 2.00000
5 -17.5868 2.00000
6 -17.4792 2.00000
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18 -16.6200 2.00000
19 -16.5589 2.00000
20 -16.5257 2.00000
21 -16.4809 2.00000
22 -16.4504 2.00000
23 -16.4227 2.00000
24 -16.3852 2.00000
25 -16.3482 2.00000
26 -16.2956 2.00000
27 -16.2746 2.00000
28 -16.2164 2.00000
29 -16.2078 2.00000
30 -16.1453 2.00000
31 -16.0481 2.00000
32 -14.1233 2.00000
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34 -13.3416 2.00000
35 -13.1206 2.00000
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51 -6.7437 2.00000
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63 -5.2984 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4272.65360 -4202.30977 -3619.00828 533.27777 -235.71840 230.98871
Hartree 2572.59805 2552.60433 2942.64673 58.78917 -136.85626 95.29893
E(xc) -1667.44432 -1667.66604 -1667.81327 0.56569 -0.40140 0.62583
Local -3614.87009 -3618.15286 -4579.66887 -535.62062 371.07875 -296.79956
n-local -135.87345 -123.12167 -124.02075 19.44965 0.39639 -6.05116
augment 95.40787 92.06675 90.45605 -4.10471 -0.31335 -0.59063
Kinetic 6557.24209 6482.93803 6469.18080 -88.70385 1.84044 -17.59780
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.8776237 8.8298398 4.2434836 -16.3468963 0.0261691 5.8743105
in kB 41.0601308 13.4890786 6.4826413 -24.9726579 0.0399777 8.9740061
external PRESSURE = 20.3439502 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.532E+02 -.103E+03 -.376E+02 -.453E-12 -.344E-12 -.171E-12 -.532E+02 0.103E+03 0.375E+02 0.478E-02 -.482E-02 0.235E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84285 6.80477 9.14206 0.069301 0.027460 0.139214
7.98157 5.96625 7.12963 0.030618 -0.040291 0.042339
3.84426 4.39852 0.54440 0.162027 0.244255 -0.373486
2.34670 7.62856 2.35854 0.310882 0.203762 0.076219
7.05250 8.26498 0.34342 -0.449414 0.102452 0.044137
5.68678 5.76147 7.27932 -0.130515 -0.080955 -0.028780
2.41851 1.22518 4.89145 0.252924 -0.047945 -0.276818
5.64723 4.34039 3.00775 -0.365572 -0.184328 0.130465
5.42264 0.97154 9.52216 0.507479 -0.248882 -0.694060
0.46420 5.02660 5.28336 -0.354514 0.126209 0.347126
4.48921 0.27772 6.89702 -0.054767 -0.239122 0.162559
2.24325 2.33751 9.80331 -0.011449 0.060850 -0.097864
9.96244 1.56340 8.75604 -0.139145 0.117737 0.257500
8.64408 8.86798 4.03324 -0.003341 0.157268 -0.020925
5.68191 1.43885 2.05849 0.429823 0.257652 -0.029069
9.99695 6.99060 0.39949 -0.065596 -0.030638 0.011769
8.86402 3.85595 7.28716 0.059006 -0.031521 0.131406
6.09030 2.76268 7.24110 0.095423 0.096626 0.270158
1.72307 0.67219 2.01578 -0.030764 0.007211 -0.003773
5.63114 8.12063 5.45049 -0.128117 -0.184062 -0.039801
0.17638 9.86344 6.29337 0.715394 0.052585 0.055765
5.01598 8.81387 2.62775 -0.669152 -0.768890 -0.149638
0.28352 7.27742 7.55191 -0.190818 0.231727 0.003353
8.53461 5.86696 2.94132 -0.087482 -0.253722 -0.028887
9.00779 1.35312 1.58755 0.818193 -0.087127 0.364184
6.37137 6.93541 9.80192 0.143590 -0.116195 -0.070783
3.81734 5.88697 10.02266 -0.096052 -0.139309 -0.024950
5.23294 4.40379 1.40260 0.276119 -0.098828 -0.193500
2.67057 0.70897 3.33922 -0.101923 -0.487008 -0.548021
2.35742 0.98556 0.55772 0.118108 -0.038719 0.089465
3.59802 3.27103 9.49721 0.044183 -0.286009 0.008176
5.25661 4.17371 7.11296 0.105945 -0.452854 -0.079934
6.28755 8.19276 1.82454 0.141486 0.225623 -0.045950
5.38351 6.56501 5.88268 0.008149 0.115188 -0.115612
4.20197 0.58985 8.48562 -0.344984 -0.121045 -0.388927
4.69155 1.39030 0.76535 0.475745 0.033858 0.191622
8.62509 7.46190 3.22748 -0.011741 0.008050 -0.055151
6.19969 2.27343 8.80200 -0.150428 -0.002889 -0.047494
5.47148 1.51234 6.38270 -0.077161 0.008234 -0.079039
0.57438 6.74296 9.06686 -0.151887 -0.052783 0.166404
1.40658 1.82042 8.48505 0.032655 0.073011 -0.209785
1.00547 8.73002 7.25891 -0.136494 0.150047 -0.038138
8.77666 7.38546 7.50291 0.074078 -0.124216 0.094128
1.15373 7.38468 1.28651 -0.198105 -0.078881 -0.065067
7.58908 3.03264 6.62035 -0.279725 -0.040677 0.004296
9.25512 3.07242 8.67872 0.169232 -0.274429 -0.110715
7.00874 5.25384 3.19247 -0.139894 -0.270971 0.094640
4.72984 8.09467 4.07500 0.108711 0.149393 -0.232354
5.16111 8.93857 6.81087 -0.128110 0.040389 -0.029701
9.91669 8.81951 5.09638 -0.095427 -0.086578 -0.024073
3.59925 8.60171 1.79304 0.102651 -0.035576 0.152871
5.42765 0.16541 2.98546 -0.229061 -0.734970 0.500438
0.70794 6.20950 6.39956 -0.140561 0.009122 0.106094
10.08536 3.72843 6.17347 0.018556 -0.007254 0.075104
9.57993 5.18620 4.01653 0.037895 0.047421 0.019479
9.80705 0.99430 0.15409 -0.315197 -0.103862 -0.068388
6.65710 9.72461 9.43498 -0.181159 0.355241 0.111446
8.89684 0.36879 3.18742 0.003396 -0.274421 0.178870
1.36845 3.65609 0.59690 -0.127229 0.117441 -0.025870
9.17340 0.41627 7.53213 0.194733 -0.067912 -0.158319
7.22084 8.98634 5.20984 0.072999 -0.006050 -0.137684
7.28529 1.57284 1.23194 -0.390518 0.102986 0.923075
9.00621 5.59553 1.14555 -0.031703 -0.064038 0.172656
8.77889 8.22391 0.34035 0.313552 0.067164 0.055165
3.21797 0.07292 5.83884 0.426258 0.265263 0.264511
1.92919 4.85445 4.52013 -0.241051 -0.180266 -0.626700
4.31277 4.82176 4.00309 0.704129 1.114618 -0.041875
5.69136 2.63536 3.27721 0.027511 0.985405 0.328688
0.82481 1.08740 5.44698 -0.257741 -0.171512 0.344161
3.27123 2.69604 4.76587 -0.352557 0.392723 -0.282334
2.46827 4.05458 1.49104 0.013422 0.078366 0.241593
3.19605 4.13384 4.57186 -0.085611 -0.469648 -0.326717
9.16080 9.16857 0.19894 -0.053064 -0.124614 -0.052357
2.84817 9.28560 5.86911 -0.142294 -0.070856 -0.037555
5.41159 2.38944 4.24144 0.242158 -0.271537 -0.422863
7.18801 2.49907 0.70176 -0.037899 0.930710 -0.783022
0.39519 1.98517 5.68651 -0.195725 0.135174 0.103255
2.22169 4.79927 2.13390 0.028086 0.255308 -0.101750
6.57088 9.27951 8.41918 -0.008347 0.214118 0.309699
8.04278 0.91089 3.65808 0.096098 -0.021290 -0.222784
1.04520 4.46598 10.08940 -0.058927 0.056832 -0.121347
8.38694 0.96403 7.01457 -0.278219 0.129616 -0.016397
7.69073 8.87427 6.19785 -0.017648 -0.011930 -0.006041
9.42589 4.59653 1.02445 -0.001761 0.011820 0.006368
7.59469 0.13276 9.46000 -0.125260 -0.063162 -0.091549
9.73370 0.74091 3.80646 0.068043 -0.087041 -0.121971
0.51221 3.32446 1.18360 0.006271 -0.044380 -0.023019
8.72856 9.71403 8.03276 -0.073210 0.025865 0.120719
4.18614 5.84810 4.09006 0.117549 -0.597348 -0.126699
6.87120 10.03358 5.18893 -0.042189 -0.029655 0.009105
8.05343 5.57819 0.58856 -0.044176 0.007377 -0.004732
4.22799 8.13769 9.03920 -0.137804 0.048282 0.033973
8.01271 5.88226 5.63774 -0.021104 0.011152 -0.002504
2.98051 6.33559 2.61456 0.039399 -0.080281 -0.046114
1.01109 9.55131 1.95719 -0.008286 -0.051476 -0.055279
9.35206 2.73974 2.11614 -0.085811 -0.390210 -0.377431
1.79879 8.18023 3.61381 0.000823 -0.011342 0.023223
0.76554 1.75641 2.30002 -0.038008 0.028430 0.015819
7.48272 1.95718 2.25298 -0.179100 1.054590 0.377756
1.61534 4.74611 3.53041 0.401029 0.093628 0.746825
3.64897 2.50741 3.81223 0.430164 -0.188732 0.477775
-----------------------------------------------------------------------------------
total drift: -0.010547 -0.007259 -0.016318
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.2835395769 eV
energy without entropy= -656.3266258960 energy(sigma->0) = -656.29790168
d Force = 0.1175663E-01[-0.625E-03, 0.241E-01] d Energy = 0.1178186E-01-0.252E-04
d Force = 0.7129250E+00[ 0.702E+00, 0.724E+00] d Ewald = 0.7128423E+00 0.827E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2581114E+00 (-0.6750623E+01)
number of electron 385.9999958 magnetization
augmentation part 18.9990519 magnetization
free energy = -0.656541648994E+03 energy without entropy= -0.656588615207E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1147397E+00 (-0.1575693E+00)
number of electron 385.9999957 magnetization
augmentation part 19.0046210 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8851
0.8851
free energy = -0.656656388686E+03 energy without entropy= -0.656698991656E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.2136148E-01 (-0.4632637E-02)
number of electron 385.9999957 magnetization
augmentation part 19.0056684 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
1.0182 1.2963
free energy = -0.656635027204E+03 energy without entropy= -0.656679179702E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.5590901E-02 (-0.3425710E-02)
number of electron 385.9999958 magnetization
augmentation part 18.9933125 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
1.9247 0.9677 0.5525
free energy = -0.656629436304E+03 energy without entropy= -0.656669041811E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1591600E-02 (-0.9035041E-03)
number of electron 385.9999957 magnetization
augmentation part 18.9972853 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.1064 1.0317 1.0317 0.5381
free energy = -0.656627844704E+03 energy without entropy= -0.656668039471E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.9219514E-04 (-0.3342527E-03)
number of electron 385.9999958 magnetization
augmentation part 18.9985608 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1666
2.3245 1.1242 1.1242 0.7205 0.5395
free energy = -0.656627752509E+03 energy without entropy= -0.656667720746E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.2635630E-04 (-0.7087319E-04)
number of electron 385.9999958 magnetization
augmentation part 18.9985733 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
2.3485 1.1381 1.1381 0.5390 0.9632 0.9632
free energy = -0.656627778865E+03 energy without entropy= -0.656667290319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.5535387E-04 (-0.1162679E-04)
number of electron 385.9999958 magnetization
augmentation part 18.9988859 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
2.5082 1.5756 1.2681 1.0350 1.0350 0.5448 0.7828
free energy = -0.656627723511E+03 energy without entropy= -0.656666907953E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4800
total energy-change (2. order) : 0.2847689E-04 (-0.9019937E-05)
number of electron 385.9999958 magnetization
augmentation part 18.9986139 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2887
2.6092 1.7893 1.4738 1.0075 1.0075 0.5446 0.9964 0.8810
free energy = -0.656627695034E+03 energy without entropy= -0.656666259845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.1166508E-04 (-0.6161044E-05)
number of electron 385.9999958 magnetization
augmentation part 18.9987300 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
2.6944 1.9482 1.0416 1.0416 1.1495 1.1495 0.5446 0.8313 0.7491
free energy = -0.656627683369E+03 energy without entropy= -0.656665892742E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 12( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2904
total energy-change (2. order) : 0.2979541E-05 (-0.1576376E-05)
number of electron 385.9999958 magnetization
augmentation part 18.9987300 magnetization
free energy = -0.656627680390E+03 energy without entropy= -0.656665781895E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8505 2 -85.5504 3 -86.4194 4 -85.9793 5 -86.3435
6 -86.0103 7 -86.0104 8 -86.3520 9 -86.5648 10 -86.6809
11 -86.4536 12 -86.2553 13 -86.7617 14 -85.9071 15 -86.1971
16 -86.2782 17 -86.5501 18 -86.9586 19 -85.7800 20 -86.4392
21 -86.3124 22 -86.7032 23 -86.8966 24 -86.5925 25 -85.9236
26 -72.4780 27 -72.6294 28 -72.4678 29 -72.3831 30 -72.2468
31 -72.4300 32 -72.8742 33 -72.6192 34 -72.6404 35 -72.6306
36 -72.6060 37 -72.4730 38 -72.6481 39 -72.8638 40 -72.5301
41 -72.5740 42 -72.5354 43 -72.6955 44 -72.5625 45 -72.8197
46 -72.8564 47 -72.5430 48 -72.7698 49 -72.5824 50 -72.1955
51 -72.6849 52 -72.6856 53 -72.8161 54 -72.9031 55 -72.6930
56 -73.0906 57 -50.0708 58 -50.0132 59 -50.5745 60 -50.2179
61 -49.9161 62 -49.8087 63 -50.0298 64 -64.8047 65 -64.7150
66 -64.6232 67 -64.5804 68 -64.8872 69 -64.6966 70 -64.6644
71 -65.0156 72 -29.2914 73 -35.7747 74 -35.8369 75 -35.9336
76 -34.3677 77 -35.5075 78 -35.8168 79 -34.1711 80 -34.3181
81 -33.7131 82 -34.3389 83 -34.1610 84 -34.1310 85 -34.3650
86 -33.9578 87 -34.0316 88 -34.3602 89 -35.3320 90 -34.2149
91 -34.0774 92 -32.5741 93 -32.7119 94 -32.6724 95 -32.8342
96 -32.4235 97 -32.4459 98 -33.0875 99 -35.4811 100 -36.0646
101 -35.7502
E-fermi : 2.5409 XC(G=0): -9.1451 alpha+bet :-10.1318
Fermi energy: 2.5409427292
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1793 2.00000
2 -17.9680 2.00000
3 -17.8769 2.00000
4 -17.7373 2.00000
5 -17.5972 2.00000
6 -17.4811 2.00000
7 -17.4047 2.00000
8 -17.3357 2.00000
9 -17.1702 2.00000
10 -17.1365 2.00000
11 -17.0172 2.00000
12 -16.9442 2.00000
13 -16.9340 2.00000
14 -16.8701 2.00000
15 -16.8295 2.00000
16 -16.7756 2.00000
17 -16.7105 2.00000
18 -16.5967 2.00000
19 -16.5666 2.00000
20 -16.5475 2.00000
21 -16.4853 2.00000
22 -16.4491 2.00000
23 -16.4242 2.00000
24 -16.4019 2.00000
25 -16.3874 2.00000
26 -16.3379 2.00000
27 -16.2237 2.00000
28 -16.2044 2.00000
29 -16.1797 2.00000
30 -16.1066 2.00000
31 -15.9988 2.00000
32 -14.1438 2.00000
33 -13.8697 2.00000
34 -13.3855 2.00000
35 -13.2504 2.00000
36 -12.9189 2.00000
37 -12.6867 2.00000
38 -12.5660 2.00000
39 -12.3828 2.00000
40 -10.8689 2.00000
41 -9.8040 2.00000
42 -9.6930 2.00000
43 -9.4191 2.00000
44 -9.2409 2.00000
45 -9.0036 2.00000
46 -8.4268 2.00000
47 -7.4385 2.00000
48 -7.3526 2.00000
49 -6.9126 2.00000
50 -6.8676 2.00000
51 -6.7501 2.00000
52 -6.6693 2.00000
53 -6.5165 2.00000
54 -6.4254 2.00000
55 -6.3685 2.00000
56 -6.0865 2.00000
57 -6.0380 2.00000
58 -5.8567 2.00000
59 -5.7651 2.00000
60 -5.5494 2.00000
61 -5.4880 2.00000
62 -5.3412 2.00000
63 -5.2583 2.00000
64 -5.1539 2.00000
65 -5.0772 2.00000
66 -4.9216 2.00000
67 -4.8176 2.00000
68 -4.7530 2.00000
69 -4.5917 2.00000
70 -4.5281 2.00000
71 -4.4463 2.00000
72 -4.4251 2.00000
73 -4.2956 2.00000
74 -4.2075 2.00000
75 -4.1696 2.00000
76 -4.0742 2.00000
77 -3.9928 2.00000
78 -3.9854 2.00000
79 -3.8638 2.00000
80 -3.8084 2.00000
81 -3.7237 2.00000
82 -3.7100 2.00000
83 -3.7031 2.00000
84 -3.6237 2.00000
85 -3.4931 2.00000
86 -3.4434 2.00000
87 -3.4256 2.00000
88 -3.3727 2.00000
89 -3.2455 2.00000
90 -3.2345 2.00000
91 -3.2093 2.00000
92 -3.1256 2.00000
93 -3.0548 2.00000
94 -3.0148 2.00000
95 -2.9461 2.00000
96 -2.8962 2.00000
97 -2.8037 2.00000
98 -2.7620 2.00000
99 -2.6882 2.00000
100 -2.6313 2.00000
101 -2.5703 2.00000
102 -2.5245 2.00000
103 -2.4686 2.00000
104 -2.3636 2.00000
105 -2.3371 2.00000
106 -2.2386 2.00000
107 -2.1838 2.00000
108 -2.1214 2.00000
109 -2.0707 2.00000
110 -2.0413 2.00000
111 -1.9846 2.00000
112 -1.8992 2.00000
113 -1.8798 2.00000
114 -1.8677 2.00000
115 -1.7563 2.00000
116 -1.7222 2.00000
117 -1.6915 2.00000
118 -1.6755 2.00000
119 -1.5867 2.00000
120 -1.5294 2.00000
121 -1.4986 2.00000
122 -1.4240 2.00000
123 -1.4045 2.00000
124 -1.3786 2.00000
125 -1.2877 2.00000
126 -1.2755 2.00000
127 -1.2053 2.00000
128 -1.1741 2.00000
129 -1.1619 2.00000
130 -1.0931 2.00000
131 -0.9942 2.00000
132 -0.9654 2.00000
133 -0.9557 2.00000
134 -0.8766 2.00000
135 -0.8508 2.00000
136 -0.8177 2.00000
137 -0.7779 2.00000
138 -0.7426 2.00000
139 -0.7241 2.00000
140 -0.6775 2.00000
141 -0.6231 2.00000
142 -0.5785 2.00000
143 -0.5637 2.00000
144 -0.5047 2.00000
145 -0.4890 2.00000
146 -0.4470 2.00000
147 -0.4102 2.00000
148 -0.3960 2.00000
149 -0.3485 2.00000
150 -0.3069 2.00000
151 -0.2954 2.00000
152 -0.2636 2.00000
153 -0.1809 2.00000
154 -0.1590 2.00000
155 -0.1513 2.00000
156 -0.0979 2.00000
157 -0.0435 2.00000
158 -0.0092 2.00000
159 -0.0026 2.00000
160 0.0529 2.00000
161 0.0786 2.00000
162 0.1573 2.00000
163 0.1911 2.00000
164 0.2033 2.00000
165 0.2970 2.00000
166 0.3386 2.00000
167 0.3749 2.00000
168 0.4207 2.00000
169 0.4808 2.00000
170 0.4981 2.00000
171 0.5429 2.00000
172 0.5842 2.00000
173 0.6244 2.00000
174 0.6759 2.00000
175 0.7166 2.00000
176 0.7399 2.00000
177 0.8149 2.00000
178 0.9003 2.00000
179 0.9977 2.00000
180 1.0259 2.00000
181 1.0908 2.00000
182 1.1902 2.00000
183 1.2865 2.00000
184 1.3989 2.00000
185 1.5039 2.00000
186 1.6461 2.00000
187 1.6791 2.00000
188 1.7698 2.00000
189 1.8925 2.00005
190 2.1089 2.00920
191 2.2313 2.05094
192 2.3675 2.01057
193 2.4000 1.92311
194 6.3255 -0.00000
195 6.7193 -0.00000
196 6.9852 -0.00000
197 7.0674 -0.00000
198 7.3510 -0.00000
199 7.5892 -0.00000
200 7.7262 -0.00000
201 7.8100 -0.00000
202 8.0163 0.00000
203 8.0719 0.00000
204 8.1036 0.00000
205 8.2494 0.00000
206 8.2911 0.00000
207 8.3565 0.00000
208 8.4272 0.00000
209 8.4582 0.00000
210 8.5787 0.00000
211 8.6862 0.00000
212 8.7379 0.00000
213 8.8134 0.00000
214 8.8760 0.00000
215 8.9385 0.00000
216 9.0275 0.00000
217 9.0895 0.00000
218 9.1702 0.00000
219 9.2109 0.00000
220 9.2519 0.00000
221 9.3438 0.00000
222 9.3856 0.00000
223 9.4446 0.00000
224 9.5580 0.00000
225 9.5878 0.00000
226 9.6345 0.00000
227 9.6905 0.00000
228 9.7576 0.00000
229 9.7749 0.00000
230 9.8129 0.00000
231 9.8581 0.00000
232 9.9275 0.00000
233 9.9504 0.00000
234 10.0058 0.00000
235 10.1059 0.00000
236 10.1672 0.00000
237 10.2602 0.00000
238 10.2923 0.00000
239 10.3278 0.00000
240 10.4022 0.00000
241 10.4419 0.00000
242 10.4994 0.00000
243 10.5318 0.00000
244 10.5787 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.1638 2.00000
2 -17.9844 2.00000
3 -17.8890 2.00000
4 -17.7577 2.00000
5 -17.5574 2.00000
6 -17.4766 2.00000
7 -17.3910 2.00000
8 -17.3292 2.00000
9 -17.2088 2.00000
10 -17.1337 2.00000
11 -17.0095 2.00000
12 -16.9656 2.00000
13 -16.9096 2.00000
14 -16.8833 2.00000
15 -16.8339 2.00000
16 -16.7829 2.00000
17 -16.6934 2.00000
18 -16.5900 2.00000
19 -16.5656 2.00000
20 -16.5452 2.00000
21 -16.4910 2.00000
22 -16.4472 2.00000
23 -16.4305 2.00000
24 -16.4026 2.00000
25 -16.3862 2.00000
26 -16.3320 2.00000
27 -16.2174 2.00000
28 -16.2014 2.00000
29 -16.1852 2.00000
30 -16.1156 2.00000
31 -15.9951 2.00000
32 -14.1379 2.00000
33 -13.8696 2.00000
34 -13.3836 2.00000
35 -13.2584 2.00000
36 -12.9201 2.00000
37 -12.6806 2.00000
38 -12.5653 2.00000
39 -12.3925 2.00000
40 -10.8694 2.00000
41 -9.8095 2.00000
42 -9.6942 2.00000
43 -9.4196 2.00000
44 -9.2440 2.00000
45 -8.9971 2.00000
46 -8.4087 2.00000
47 -7.3859 2.00000
48 -7.3055 2.00000
49 -7.0311 2.00000
50 -6.8926 2.00000
51 -6.6967 2.00000
52 -6.6362 2.00000
53 -6.4865 2.00000
54 -6.3972 2.00000
55 -6.3270 2.00000
56 -6.1449 2.00000
57 -6.1124 2.00000
58 -5.9739 2.00000
59 -5.8081 2.00000
60 -5.5674 2.00000
61 -5.4440 2.00000
62 -5.3411 2.00000
63 -5.3130 2.00000
64 -5.1216 2.00000
65 -4.9520 2.00000
66 -4.8992 2.00000
67 -4.8653 2.00000
68 -4.7712 2.00000
69 -4.5886 2.00000
70 -4.5539 2.00000
71 -4.4987 2.00000
72 -4.3900 2.00000
73 -4.2301 2.00000
74 -4.1971 2.00000
75 -4.1525 2.00000
76 -4.0728 2.00000
77 -4.0129 2.00000
78 -3.9587 2.00000
79 -3.8645 2.00000
80 -3.7808 2.00000
81 -3.7077 2.00000
82 -3.6833 2.00000
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84 -3.5872 2.00000
85 -3.5716 2.00000
86 -3.4367 2.00000
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88 -3.3104 2.00000
89 -3.2615 2.00000
90 -3.2368 2.00000
91 -3.2252 2.00000
92 -3.1594 2.00000
93 -3.1206 2.00000
94 -3.0513 2.00000
95 -2.9399 2.00000
96 -2.9032 2.00000
97 -2.8228 2.00000
98 -2.7743 2.00000
99 -2.6780 2.00000
100 -2.5811 2.00000
101 -2.5650 2.00000
102 -2.5585 2.00000
103 -2.4609 2.00000
104 -2.3798 2.00000
105 -2.3384 2.00000
106 -2.2509 2.00000
107 -2.2387 2.00000
108 -2.1325 2.00000
109 -2.0952 2.00000
110 -2.0514 2.00000
111 -1.9801 2.00000
112 -1.9668 2.00000
113 -1.8789 2.00000
114 -1.8565 2.00000
115 -1.7874 2.00000
116 -1.7006 2.00000
117 -1.6516 2.00000
118 -1.6264 2.00000
119 -1.5526 2.00000
120 -1.5399 2.00000
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122 -1.4368 2.00000
123 -1.4002 2.00000
124 -1.3725 2.00000
125 -1.3108 2.00000
126 -1.2879 2.00000
127 -1.2137 2.00000
128 -1.1765 2.00000
129 -1.1352 2.00000
130 -1.0823 2.00000
131 -1.0506 2.00000
132 -1.0217 2.00000
133 -0.9455 2.00000
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135 -0.8532 2.00000
136 -0.8296 2.00000
137 -0.7593 2.00000
138 -0.7452 2.00000
139 -0.7094 2.00000
140 -0.6367 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.710 26.105 -0.006 0.011 0.002 -0.012 0.021 0.005
26.105 36.428 -0.009 0.016 0.003 -0.016 0.030 0.007
-0.006 -0.009 4.216 -0.002 0.002 7.859 -0.004 0.004
0.011 0.016 -0.002 4.217 0.000 -0.004 7.861 0.000
0.002 0.003 0.002 0.000 4.220 0.004 0.000 7.866
-0.012 -0.016 7.859 -0.004 0.004 14.661 -0.006 0.008
0.021 0.030 -0.004 7.861 0.000 -0.006 14.663 0.000
0.005 0.007 0.004 0.000 7.866 0.008 0.000 14.673
total augmentation occupancy for first ion, spin component: 1
9.679 -4.717 -0.873 1.964 0.296 0.392 -0.780 -0.135
-4.717 2.492 0.668 -1.415 -0.245 -0.278 0.510 0.099
-0.873 0.668 4.410 -0.575 0.562 -1.209 0.266 -0.298
1.964 -1.415 -0.575 3.897 -0.272 0.266 -1.082 0.087
0.296 -0.245 0.562 -0.272 5.584 -0.298 0.087 -1.822
0.392 -0.278 -1.209 0.266 -0.298 0.350 -0.105 0.131
-0.780 0.510 0.266 -1.082 0.087 -0.105 0.322 -0.031
-0.135 0.099 -0.298 0.087 -1.822 0.131 -0.031 0.615
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4310.68455 -4165.29185 -3617.65546 529.53844 -241.23715 218.47268
Hartree 2558.07816 2566.69130 2942.97447 64.06260 -132.18331 92.87157
E(xc) -1667.65646 -1667.93362 -1668.14564 0.57170 -0.35756 0.60861
Local -3565.31348 -3665.35077 -4581.63953 -539.30450 371.09019 -282.58564
n-local -137.53713 -122.29392 -124.19642 18.89133 -0.93509 -6.60640
augment 95.46854 91.99999 90.43306 -4.07041 -0.18270 -0.51856
Kinetic 6560.28949 6480.18381 6472.68809 -87.12429 3.24963 -16.11746
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.1156360 10.4760318 6.9296438 -17.4351459 -0.5560055 6.1248072
in kB 38.3683956 16.0039161 10.5862066 -26.6351437 -0.8493928 9.3566823
external PRESSURE = 21.6528394 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.715E+01 0.492E+01 0.132E+02 -.719E+01 -.510E+01 -.162E+02 0.176E-01 0.180E+00 0.296E+01 0.426E-03 0.529E-03 -.137E-03
0.104E+01 0.831E+01 -.746E+01 0.440E+00 -.111E+02 0.805E+01 -.146E+01 0.280E+01 -.640E+00 -.437E-03 0.108E-02 -.490E-03
0.177E+02 0.176E+02 -.126E+01 -.195E+02 -.204E+02 0.101E+01 0.171E+01 0.279E+01 0.168E+00 -.999E-04 0.887E-03 0.278E-03
-.681E+00 -.263E+02 -.188E+02 0.135E+01 0.290E+02 0.198E+02 -.514E+00 -.271E+01 -.115E+01 0.438E-03 -.138E-02 0.337E-05
0.100E+02 0.456E+01 -.237E+02 -.113E+02 -.339E+01 0.265E+02 0.125E+01 -.117E+01 -.280E+01 -.262E-03 0.198E-02 0.362E-03
0.201E+02 -.223E+02 -.195E+02 -.219E+02 0.250E+02 0.204E+02 0.167E+01 -.253E+01 -.828E+00 -.151E-03 -.118E-02 0.307E-03
-.269E+02 -.321E+02 -.419E+02 0.278E+02 0.355E+02 0.472E+02 -.763E+00 -.256E+01 -.463E+01 0.735E-03 -.106E-02 0.133E-03
0.246E+02 0.200E+01 0.544E+02 -.267E+02 -.272E+01 -.613E+02 0.214E+01 0.758E+00 0.660E+01 -.424E-03 -.605E-03 -.475E-03
-.135E+02 0.458E+01 0.422E+02 0.168E+02 -.607E+01 -.479E+02 -.280E+01 0.118E+01 0.599E+01 -.353E-03 -.220E-02 -.328E-03
-----------------------------------------------------------------------------------------------
0.536E+02 -.945E+02 -.304E+02 0.782E-13 0.164E-12 -.284E-13 -.537E+02 0.945E+02 0.303E+02 0.289E-02 -.432E-02 0.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84521 6.80250 9.14424 0.112935 0.108464 -0.119956
7.97518 5.96698 7.13195 0.045990 -0.157351 0.039728
3.84560 4.40217 0.53039 0.388072 -0.186546 0.201483
2.35264 7.63294 2.35993 -0.103373 -0.059238 -0.095405
7.04248 8.26909 0.34467 -0.133753 -0.054248 0.066974
5.68122 5.75462 7.26969 -0.166372 -0.049758 0.081488
2.42936 1.22310 4.88123 -0.020811 0.057336 -0.253209
5.63409 4.32594 3.01977 -0.022968 0.696136 -0.432295
5.42614 0.96896 9.50621 -0.106783 -0.064043 -0.211380
0.45419 5.03169 5.29124 0.172762 0.113480 0.069104
4.48163 0.26742 6.90111 0.473454 -0.048764 -0.167026
2.24309 2.34375 9.80041 -0.014943 -0.184186 -0.120178
9.96919 1.56354 8.76569 -0.066793 -0.040534 -0.371165
8.64235 8.87239 4.02705 0.049843 -0.210028 0.194936
5.69796 1.43466 2.07001 -0.117399 -0.432674 0.354866
9.99144 6.99187 0.40597 -0.043478 -0.158079 -0.048539
8.86832 3.85510 7.29212 -0.260281 -0.024555 -0.007305
6.08946 2.75896 7.25379 0.031107 -0.006254 -0.505340
1.71637 0.67136 2.01693 0.008650 -0.136430 -0.295338
5.62876 8.11172 5.44838 -0.036172 0.063851 -0.155988
0.19243 9.86567 6.28731 0.121524 -0.218566 0.201691
4.99721 8.79845 2.62395 -0.018345 -0.581791 -0.051243
0.27430 7.28119 7.55440 -0.226399 0.113216 0.179801
8.53831 5.86001 2.94443 -0.585664 -0.131517 0.058147
9.03044 1.33505 1.59167 0.171061 -0.125513 0.381710
6.37427 6.92882 9.79764 0.208720 0.102120 0.033548
3.82692 5.88000 10.01753 -0.241829 0.079164 -0.092620
5.24367 4.40718 1.39772 -0.010349 -0.214458 -0.215220
2.65775 0.68419 3.33226 0.062789 -0.378679 -0.099824
2.35158 0.98468 0.55910 0.190094 0.153090 -0.037864
3.59938 3.26630 9.48626 0.065389 -0.195198 0.106840
5.25519 4.16601 7.10690 0.058914 -0.375289 -0.024101
6.28787 8.20392 1.82830 0.154688 0.127619 -0.210445
5.37844 6.56148 5.87684 0.003802 0.016435 -0.041546
4.19278 0.58532 8.46932 -0.157838 0.034285 0.366301
4.71243 1.38863 0.77222 0.476823 -0.082028 -0.244832
8.62141 7.46150 3.22472 0.005537 -0.056895 -0.068404
6.19560 2.27368 8.80051 -0.086174 -0.067020 0.237974
5.46852 1.50523 6.37751 -0.053447 0.131312 0.176322
0.57032 6.74562 9.07492 -0.189162 -0.020417 -0.084877
1.41708 1.82835 8.46933 -0.145584 0.058110 0.058834
0.99413 8.73276 7.26465 0.062189 0.067363 -0.018356
8.76493 7.38513 7.50607 0.184692 -0.076764 0.129807
1.14609 7.38105 1.28671 0.231922 0.035043 0.282915
7.58418 3.03216 6.61966 -0.109899 0.045259 0.135150
9.25611 3.06449 8.67410 0.182176 -0.222606 0.076285
6.99861 5.24996 3.20063 0.177104 -0.280604 0.042926
4.73186 8.08958 4.06754 -0.002174 -0.078748 0.114096
5.16043 8.93357 6.81208 -0.123379 -0.069152 -0.091735
9.91448 8.80932 5.09567 0.021215 0.098714 0.080303
3.60363 8.59797 1.79461 -0.365930 -0.128730 -0.206947
5.39712 0.14103 2.99514 0.077144 0.413592 0.169206
0.70294 6.20650 6.40847 -0.147050 0.153975 0.181485
10.08617 3.73714 6.17840 -0.009135 -0.212380 0.117147
9.57533 5.18625 4.02580 0.029028 0.029106 -0.025824
9.81157 0.98294 0.14664 -0.386531 -0.157716 0.214210
6.64835 9.73544 9.43798 0.013597 0.030683 0.062033
8.90768 0.35996 3.19425 0.010235 -0.140916 -0.042318
1.36480 3.66029 0.59191 0.091002 0.161552 0.098191
9.17495 0.41084 7.52999 -0.003742 0.045464 -0.103612
7.22044 8.98468 5.20650 -0.000873 -0.003144 -0.049799
7.29034 1.59024 1.28205 0.154936 0.744139 0.164009
9.00298 5.59340 1.15268 -0.081796 -0.056699 -0.006648
8.78537 8.22511 0.34158 -0.370524 -0.047787 0.087232
3.21851 0.07567 5.84935 -0.101929 -0.177963 -0.111667
1.92965 4.86441 4.51876 -0.216347 -0.118267 0.361989
4.33189 4.84996 4.00224 -0.240384 -0.713273 0.262694
5.66847 2.64178 3.27909 0.258627 0.643999 -0.568498
0.82745 1.08831 5.46075 0.186954 0.087110 0.026189
3.26681 2.70731 4.73030 -0.490636 -0.292747 -0.007071
2.46873 4.05823 1.49446 0.106739 0.053347 -0.090305
3.18446 4.12145 4.54806 0.512063 0.641391 -0.416122
9.15877 9.16351 0.19634 0.095576 0.143222 -0.110500
2.84773 9.27547 5.87203 0.011504 0.385252 -0.082080
5.42735 2.38311 4.21950 0.030331 -0.542154 0.730173
7.19344 2.52697 0.73271 -0.075053 0.256686 -0.747997
0.38359 1.98167 5.69637 -0.119056 0.093745 0.077132
2.23058 4.82165 2.11808 -0.036487 0.264313 -0.076043
6.57017 9.28347 8.42280 -0.022208 0.235076 0.331055
8.05184 0.90568 3.64957 0.051739 0.020677 -0.210803
1.04270 4.46872 10.08317 -0.071134 0.072870 -0.105645
8.37954 0.96619 7.01120 -0.013421 -0.036981 0.141970
7.68963 8.87364 6.19769 -0.024522 -0.006481 -0.087368
9.42502 4.59672 1.02485 0.006827 -0.002504 0.000639
7.59289 0.12954 9.45506 -0.074684 0.010970 -0.051702
9.74050 0.73626 3.81039 0.136654 -0.085433 -0.043562
0.51662 3.32461 1.18249 -0.102985 -0.053759 -0.001256
8.72100 9.71205 8.04565 0.077568 0.191704 -0.070459
4.19165 5.84518 4.08312 0.024869 0.505040 -0.003125
6.86947 10.03260 5.18952 -0.057360 -0.062921 0.009867
8.05121 5.57838 0.58613 0.034399 -0.003270 0.101861
4.21794 8.13491 9.04787 -0.081268 -0.004743 0.043954
8.01280 5.88324 5.64141 -0.023024 0.002110 -0.019741
2.98456 6.33501 2.61022 0.019885 -0.022676 -0.054668
1.00966 9.54831 1.95425 -0.039328 -0.058613 -0.077726
9.34097 2.71083 2.09207 0.151010 -0.038747 -0.228625
1.80025 8.17985 3.61450 0.012480 0.004567 0.021335
0.76609 1.75229 2.29894 -0.130260 0.131785 0.039989
7.48537 2.07092 2.24896 0.109967 0.804639 0.640127
1.62957 4.75273 3.55208 0.032428 0.039577 -0.226796
3.71385 2.51698 3.81420 0.432022 -0.311754 0.337383
-----------------------------------------------------------------------------------
total drift: -0.003001 -0.001405 -0.019886
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.6276803898 eV
energy without entropy= -656.6657818946 energy(sigma->0) = -656.64038089
d Force = 0.3428203E+00[ 0.645E-01, 0.621E+00] d Energy = 0.3441408E+00-0.132E-02
d Force =-0.3411016E+00[-0.768E+00, 0.858E-01] d Ewald =-0.3397899E+00-0.131E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.344141 1 .order -0.342820 -0.621142 -0.064499
(g-gl).g = 0.888E+00 g.g = 0.984E+00 gl.gl = 0.156E+01
g(Force) = 0.984E+00 g(Stress)= 0.000E+00 ortho =-0.593E-02
gamma = 0.57089
trial = 0.63326
opt step = 0.70549 (harmonic = 0.70663) maximal distance =0.12670982
next E = -656.631361 (d E = -0.34782)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) :-0.2549553E-02 (-0.8776100E-01)
number of electron 385.9999960 magnetization
augmentation part 18.9996402 magnetization
free energy = -0.656630232922E+03 energy without entropy= -0.656668421292E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1479926E-02 (-0.2035750E-02)
number of electron 385.9999960 magnetization
augmentation part 18.9992204 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8724
0.8724
free energy = -0.656631712848E+03 energy without entropy= -0.656669352745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.2843353E-03 (-0.6022860E-04)
number of electron 385.9999960 magnetization
augmentation part 18.9999667 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1303
1.1303 1.1303
free energy = -0.656631428513E+03 energy without entropy= -0.656669191099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.7791739E-04 (-0.4337972E-04)
number of electron 385.9999960 magnetization
augmentation part 18.9989941 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1469
1.8925 0.9849 0.5634
free energy = -0.656631350596E+03 energy without entropy= -0.656668614862E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.2091781E-04 (-0.1227743E-04)
number of electron 385.9999960 magnetization
augmentation part 18.9994619 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1987
2.1167 1.0666 1.0666 0.5451
free energy = -0.656631329678E+03 energy without entropy= -0.656668653102E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 13( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4168
total energy-change (2. order) : 0.1265300E-05 (-0.4621458E-05)
number of electron 385.9999960 magnetization
augmentation part 18.9994619 magnetization
free energy = -0.656631328413E+03 energy without entropy= -0.656668602460E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8523 2 -85.5474 3 -86.4193 4 -85.9848 5 -86.3521
6 -86.0087 7 -86.0279 8 -86.3339 9 -86.5739 10 -86.6788
11 -86.4490 12 -86.2590 13 -86.7636 14 -85.9034 15 -86.1938
16 -86.2713 17 -86.5505 18 -86.9562 19 -85.7833 20 -86.4389
21 -86.3107 22 -86.6910 23 -86.8982 24 -86.5883 25 -85.9272
26 -72.4819 27 -72.6373 28 -72.4479 29 -72.3926 30 -72.2489
31 -72.4348 32 -72.8721 33 -72.6181 34 -72.6399 35 -72.6402
36 -72.5980 37 -72.4648 38 -72.6639 39 -72.8524 40 -72.5249
41 -72.5735 42 -72.5390 43 -72.6942 44 -72.5581 45 -72.8128
46 -72.8610 47 -72.5212 48 -72.7660 49 -72.5826 50 -72.1884
51 -72.6983 52 -72.6715 53 -72.8163 54 -72.9063 55 -72.6951
56 -73.1045 57 -50.0817 58 -50.0174 59 -50.5798 60 -50.2138
61 -49.9118 62 -49.8075 63 -50.0285 64 -64.8041 65 -64.7267
66 -64.6135 67 -64.5639 68 -64.8949 69 -64.7066 70 -64.6714
71 -65.0141 72 -29.2864 73 -35.7852 74 -35.8369 75 -35.9790
76 -34.3523 77 -35.5141 78 -35.8123 79 -34.1812 80 -34.3252
81 -33.7196 82 -34.3222 83 -34.1530 84 -34.1317 85 -34.3788
86 -33.9695 87 -34.0391 88 -34.3473 89 -35.3550 90 -34.2086
91 -34.0722 92 -32.5747 93 -32.7090 94 -32.6721 95 -32.8376
96 -32.4375 97 -32.4505 98 -33.1058 99 -35.4587 100 -36.0836
101 -35.7538
E-fermi : 2.5431 XC(G=0): -9.1450 alpha+bet :-10.1318
Fermi energy: 2.5431433764
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.1799 2.00000
2 -17.9688 2.00000
3 -17.8794 2.00000
4 -17.7401 2.00000
5 -17.5952 2.00000
6 -17.4808 2.00000
7 -17.4037 2.00000
8 -17.3370 2.00000
9 -17.1663 2.00000
10 -17.1359 2.00000
11 -17.0214 2.00000
12 -16.9443 2.00000
13 -16.9349 2.00000
14 -16.8659 2.00000
15 -16.8345 2.00000
16 -16.7756 2.00000
17 -16.7087 2.00000
18 -16.5963 2.00000
19 -16.5650 2.00000
20 -16.5494 2.00000
21 -16.4854 2.00000
22 -16.4485 2.00000
23 -16.4224 2.00000
24 -16.4085 2.00000
25 -16.3875 2.00000
26 -16.3380 2.00000
27 -16.2238 2.00000
28 -16.2025 2.00000
29 -16.1736 2.00000
30 -16.0938 2.00000
31 -15.9909 2.00000
32 -14.1470 2.00000
33 -13.8680 2.00000
34 -13.3927 2.00000
35 -13.2652 2.00000
36 -12.9200 2.00000
37 -12.6951 2.00000
38 -12.5735 2.00000
39 -12.3807 2.00000
40 -10.8619 2.00000
41 -9.8006 2.00000
42 -9.6942 2.00000
43 -9.4158 2.00000
44 -9.2437 2.00000
45 -9.0063 2.00000
46 -8.4294 2.00000
47 -7.4367 2.00000
48 -7.3512 2.00000
49 -6.9116 2.00000
50 -6.8679 2.00000
51 -6.7494 2.00000
52 -6.6745 2.00000
53 -6.5155 2.00000
54 -6.4280 2.00000
55 -6.3723 2.00000
56 -6.0830 2.00000
57 -6.0380 2.00000
58 -5.8547 2.00000
59 -5.7670 2.00000
60 -5.5479 2.00000
61 -5.4890 2.00000
62 -5.3418 2.00000
63 -5.2589 2.00000
64 -5.1532 2.00000
65 -5.0774 2.00000
66 -4.9223 2.00000
67 -4.8190 2.00000
68 -4.7538 2.00000
69 -4.5872 2.00000
70 -4.5318 2.00000
71 -4.4501 2.00000
72 -4.4240 2.00000
73 -4.2936 2.00000
74 -4.2096 2.00000
75 -4.1729 2.00000
76 -4.0755 2.00000
77 -3.9950 2.00000
78 -3.9866 2.00000
79 -3.8620 2.00000
80 -3.8069 2.00000
81 -3.7246 2.00000
82 -3.7097 2.00000
83 -3.7021 2.00000
84 -3.6231 2.00000
85 -3.4915 2.00000
86 -3.4440 2.00000
87 -3.4260 2.00000
88 -3.3737 2.00000
89 -3.2428 2.00000
90 -3.2335 2.00000
91 -3.2077 2.00000
92 -3.1263 2.00000
93 -3.0550 2.00000
94 -3.0117 2.00000
95 -2.9442 2.00000
96 -2.8983 2.00000
97 -2.8040 2.00000
98 -2.7620 2.00000
99 -2.6905 2.00000
100 -2.6351 2.00000
101 -2.5715 2.00000
102 -2.5239 2.00000
103 -2.4686 2.00000
104 -2.3639 2.00000
105 -2.3375 2.00000
106 -2.2407 2.00000
107 -2.1817 2.00000
108 -2.1212 2.00000
109 -2.0707 2.00000
110 -2.0396 2.00000
111 -1.9844 2.00000
112 -1.9005 2.00000
113 -1.8777 2.00000
114 -1.8678 2.00000
115 -1.7558 2.00000
116 -1.7211 2.00000
117 -1.6921 2.00000
118 -1.6777 2.00000
119 -1.5866 2.00000
120 -1.5308 2.00000
121 -1.5006 2.00000
122 -1.4242 2.00000
123 -1.4048 2.00000
124 -1.3823 2.00000
125 -1.2882 2.00000
126 -1.2742 2.00000
127 -1.2067 2.00000
128 -1.1734 2.00000
129 -1.1604 2.00000
130 -1.0922 2.00000
131 -0.9961 2.00000
132 -0.9652 2.00000
133 -0.9543 2.00000
134 -0.8759 2.00000
135 -0.8490 2.00000
136 -0.8196 2.00000
137 -0.7808 2.00000
138 -0.7432 2.00000
139 -0.7239 2.00000
140 -0.6751 2.00000
141 -0.6253 2.00000
142 -0.5781 2.00000
143 -0.5610 2.00000
144 -0.5079 2.00000
145 -0.4896 2.00000
146 -0.4460 2.00000
147 -0.4123 2.00000
148 -0.3947 2.00000
149 -0.3510 2.00000
150 -0.3082 2.00000
151 -0.2955 2.00000
152 -0.2597 2.00000
153 -0.1808 2.00000
154 -0.1595 2.00000
155 -0.1484 2.00000
156 -0.0981 2.00000
157 -0.0463 2.00000
158 -0.0097 2.00000
159 -0.0004 2.00000
160 0.0539 2.00000
161 0.0799 2.00000
162 0.1570 2.00000
163 0.1879 2.00000
164 0.2043 2.00000
165 0.2955 2.00000
166 0.3406 2.00000
167 0.3722 2.00000
168 0.4196 2.00000
169 0.4844 2.00000
170 0.4966 2.00000
171 0.5449 2.00000
172 0.5860 2.00000
173 0.6255 2.00000
174 0.6732 2.00000
175 0.7186 2.00000
176 0.7398 2.00000
177 0.8119 2.00000
178 0.8995 2.00000
179 0.9953 2.00000
180 1.0250 2.00000
181 1.0884 2.00000
182 1.1886 2.00000
183 1.2845 2.00000
184 1.3991 2.00000
185 1.5060 2.00000
186 1.6410 2.00000
187 1.6764 2.00000
188 1.7645 2.00000
189 1.8980 2.00005
190 2.1011 2.00766
191 2.2297 2.04916
192 2.3675 2.01491
193 2.4021 1.92351
194 6.3284 -0.00000
195 6.7206 -0.00000
196 6.9817 -0.00000
197 7.0673 -0.00000
198 7.3517 -0.00000
199 7.6011 -0.00000
200 7.7265 -0.00000
201 7.8109 -0.00000
202 8.0166 0.00000
203 8.0706 0.00000
204 8.1049 0.00000
205 8.2486 0.00000
206 8.2914 0.00000
207 8.3551 0.00000
208 8.4238 0.00000
209 8.4578 0.00000
210 8.5804 0.00000
211 8.6854 0.00000
212 8.7414 0.00000
213 8.8095 0.00000
214 8.8768 0.00000
215 8.9367 0.00000
216 9.0291 0.00000
217 9.0860 0.00000
218 9.1708 0.00000
219 9.2109 0.00000
220 9.2523 0.00000
221 9.3463 0.00000
222 9.3832 0.00000
223 9.4414 0.00000
224 9.5575 0.00000
225 9.5892 0.00000
226 9.6329 0.00000
227 9.6920 0.00000
228 9.7580 0.00000
229 9.7753 0.00000
230 9.8106 0.00000
231 9.8622 0.00000
232 9.9264 0.00000
233 9.9462 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
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 492.47108 492.47108 492.47108
Ewald -4314.93329 -4160.97463 -3617.63069 529.07643 -241.93247 217.16883
Hartree 2556.47203 2568.29843 2942.99742 64.64599 -131.64639 92.61048
E(xc) -1667.67871 -1667.96219 -1668.18227 0.57225 -0.35239 0.60645
Local -3559.78160 -3670.79834 -4581.74994 -539.66799 371.11413 -281.08076
n-local -137.69922 -122.16957 -124.19591 18.82715 -1.08842 -6.66325
augment 95.47170 91.98798 90.42765 -4.06627 -0.16754 -0.51116
Kinetic 6560.63110 6479.85557 6473.11866 -86.94219 3.42848 -15.97428
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.9530878 10.7083124 7.2559966 -17.5546321 -0.6445997 6.1562993
in kB 38.1200756 16.3587641 11.0847660 -26.8176791 -0.9847354 9.4047918
external PRESSURE = 21.8545352 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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0.491E+02 -.361E+02 -.959E+02 -.409E+02 0.209E+02 0.106E+03 -.808E+01 0.152E+02 -.984E+01 -.137E-02 -.288E-02 -.462E-03
0.196E+02 -.306E+02 -.626E+02 -.195E+02 0.309E+02 0.619E+02 0.396E+00 0.459E+00 0.252E+00 -.368E-03 -.292E-02 -.136E-02
-.279E+02 -.451E+02 0.667E+01 0.307E+02 0.518E+02 -.778E+01 -.267E+01 -.652E+01 0.989E+00 0.456E-03 0.602E-03 0.247E-03
0.270E+02 0.723E+02 -.290E+01 -.294E+02 -.783E+02 0.298E+01 0.241E+01 0.645E+01 -.168E+00 -.148E-03 0.912E-03 0.342E-03
-.693E+01 0.108E+02 -.606E+02 0.516E+01 -.133E+02 0.687E+02 0.177E+01 0.198E+01 -.719E+01 -.154E-03 -.819E-03 -.364E-04
-.164E+02 -.521E+02 0.190E+02 0.160E+02 0.570E+02 -.225E+02 0.408E+00 -.472E+01 0.280E+01 0.300E-03 -.383E-03 0.489E-03
0.268E+02 -.457E+02 0.318E+00 -.299E+02 0.519E+02 0.129E+01 0.299E+01 -.615E+01 -.154E+01 -.247E-04 -.114E-02 -.526E-04
0.259E+02 -.492E+02 -.372E+02 -.275E+02 0.549E+02 0.415E+02 0.155E+01 -.543E+01 -.441E+01 -.132E-03 -.534E-03 -.652E-03
-.647E+01 0.229E+02 0.351E+02 0.607E+01 -.248E+02 -.395E+02 0.377E+00 0.215E+01 0.475E+01 -.293E-03 0.632E-03 -.546E-04
0.204E+02 -.330E+02 -.256E+02 -.243E+02 0.355E+02 0.276E+02 0.388E+01 -.249E+01 -.221E+01 0.530E-03 0.946E-04 -.281E-03
0.216E+02 -.389E+02 0.331E+02 -.233E+02 0.430E+02 -.366E+02 0.166E+01 -.406E+01 0.344E+01 0.143E-03 -.468E-03 0.527E-04
0.279E+02 -.124E+02 0.272E+02 -.318E+02 0.150E+02 -.296E+02 0.392E+01 -.270E+01 0.258E+01 0.262E-03 0.810E-05 -.201E-05
-.132E+02 -.173E+00 -.367E+02 0.155E+02 -.387E+00 0.414E+02 -.233E+01 0.553E+00 -.482E+01 0.268E-04 0.733E-03 -.807E-04
-.736E+01 0.396E+02 0.523E+01 0.950E+01 -.447E+02 -.596E+01 -.213E+01 0.510E+01 0.729E+00 0.311E-03 -.781E-03 -.598E-04
-.377E+02 -.157E+02 0.334E+01 0.423E+02 0.185E+02 -.330E+01 -.468E+01 -.280E+01 -.876E-01 0.297E-03 0.309E-03 0.800E-04
-.215E+02 -.275E+02 -.139E+02 0.257E+02 0.293E+02 0.169E+02 -.407E+01 -.192E+01 -.306E+01 0.350E-03 0.154E-04 -.103E-03
0.461E+02 0.118E+01 -.311E+02 -.506E+02 -.304E+01 0.342E+02 0.443E+01 0.180E+01 -.313E+01 -.128E-04 -.940E-03 -.319E-05
0.180E+02 0.281E+02 -.174E+02 -.202E+02 -.322E+02 0.198E+02 0.228E+01 0.428E+01 -.250E+01 0.259E-03 0.503E-03 0.299E-03
0.180E+02 -.597E+02 -.952E+01 -.191E+02 0.679E+02 0.103E+02 0.107E+01 -.751E+01 -.755E+00 0.193E-03 0.441E-03 -.612E-03
-.192E+01 -.467E+02 0.105E+01 0.235E+00 0.517E+02 -.112E+01 0.162E+01 -.504E+01 0.796E-01 0.763E-05 0.320E-03 -.136E-03
0.299E+02 0.193E+02 0.278E+02 -.344E+02 -.195E+02 -.304E+02 0.455E+01 0.177E+00 0.273E+01 0.266E-03 -.110E-03 -.821E-04
0.272E+02 -.729E+01 0.651E+01 -.287E+02 0.102E+02 -.671E+01 0.144E+01 -.296E+01 0.246E+00 -.329E-03 0.914E-03 -.294E-04
0.714E+01 0.491E+01 0.132E+02 -.718E+01 -.509E+01 -.162E+02 0.167E-01 0.180E+00 0.297E+01 0.223E-03 0.896E-04 0.159E-03
0.108E+01 0.833E+01 -.742E+01 0.395E+00 -.111E+02 0.801E+01 -.146E+01 0.280E+01 -.639E+00 -.235E-03 0.415E-03 -.437E-03
0.177E+02 0.176E+02 -.124E+01 -.195E+02 -.204E+02 0.987E+00 0.171E+01 0.279E+01 0.168E+00 0.473E-04 0.733E-03 0.252E-04
-.724E+00 -.265E+02 -.188E+02 0.141E+01 0.292E+02 0.198E+02 -.508E+00 -.273E+01 -.115E+01 -.104E-03 -.925E-03 -.389E-05
0.101E+02 0.459E+01 -.237E+02 -.113E+02 -.342E+01 0.265E+02 0.125E+01 -.117E+01 -.280E+01 -.776E-04 0.107E-02 -.922E-04
0.201E+02 -.224E+02 -.196E+02 -.219E+02 0.251E+02 0.204E+02 0.167E+01 -.254E+01 -.829E+00 -.107E-03 -.626E-03 -.102E-03
-.271E+02 -.325E+02 -.417E+02 0.280E+02 0.359E+02 0.470E+02 -.772E+00 -.263E+01 -.461E+01 0.509E-03 -.693E-03 -.227E-03
0.247E+02 0.204E+01 0.547E+02 -.269E+02 -.278E+01 -.617E+02 0.215E+01 0.770E+00 0.667E+01 -.263E-03 -.522E-03 -.161E-02
-.138E+02 0.476E+01 0.420E+02 0.171E+02 -.625E+01 -.476E+02 -.285E+01 0.118E+01 0.597E+01 0.122E-04 -.958E-03 -.112E-02
-----------------------------------------------------------------------------------------------
0.537E+02 -.935E+02 -.295E+02 -.199E-12 0.384E-12 0.497E-12 -.537E+02 0.935E+02 0.295E+02 -.148E-01 -.950E-02 -.135E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84548 6.80224 9.14449 0.117914 0.117204 -0.151577
7.97445 5.96707 7.13222 0.046069 -0.172088 0.039641
3.84576 4.40259 0.52880 0.415128 -0.235447 0.264748
2.35332 7.63343 2.36009 -0.150003 -0.089659 -0.114335
7.04134 8.26955 0.34481 -0.100205 -0.073232 0.068507
5.68058 5.75383 7.26860 -0.169707 -0.045335 0.095854
2.43060 1.22286 4.88007 -0.047334 0.071488 -0.251882
5.63259 4.32429 3.02114 0.015724 0.800359 -0.495825
5.42654 0.96866 9.50439 -0.174259 -0.042649 -0.156532
0.45305 5.03227 5.29214 0.232904 0.112594 0.036911
4.48076 0.26624 6.90158 0.536684 -0.028660 -0.205694
2.24307 2.34446 9.80008 -0.014260 -0.211114 -0.124069
9.96995 1.56355 8.76680 -0.059030 -0.056111 -0.442777
8.64215 8.87289 4.02635 0.054972 -0.254254 0.219534
5.69979 1.43419 2.07132 -0.185495 -0.504731 0.398606
9.99081 6.99202 0.40671 -0.041394 -0.173340 -0.055689
8.86880 3.85500 7.29269 -0.296308 -0.021209 -0.023468
6.08936 2.75853 7.25524 0.024064 -0.013151 -0.595519
1.71561 0.67127 2.01706 0.012831 -0.153273 -0.329713
5.62848 8.11071 5.44814 -0.026057 0.089391 -0.168850
0.19427 9.86592 6.28661 0.053135 -0.252703 0.219902
4.99507 8.79669 2.62351 0.061480 -0.561692 -0.039104
0.27324 7.28161 7.55469 -0.231309 0.097694 0.199296
8.53873 5.85921 2.94478 -0.640839 -0.118378 0.068505
9.03302 1.33299 1.59214 0.099261 -0.129855 0.382079
6.37460 6.92807 9.79715 0.217328 0.127207 0.046253
3.82801 5.87921 10.01694 -0.259997 0.105101 -0.099284
5.24489 4.40757 1.39716 -0.042856 -0.228379 -0.217008
2.65629 0.68136 3.33146 0.081693 -0.367043 -0.047213
2.35092 0.98457 0.55925 0.197168 0.174744 -0.051726
3.59953 3.26576 9.48501 0.067545 -0.185518 0.117374
5.25502 4.16514 7.10621 0.053682 -0.368649 -0.017659
6.28791 8.20519 1.82873 0.155621 0.117591 -0.228279
5.37787 6.56108 5.87617 0.002896 0.006439 -0.035096
4.19174 0.58480 8.46746 -0.139689 0.052641 0.455151
4.71481 1.38845 0.77300 0.479008 -0.095855 -0.293175
8.62099 7.46146 3.22441 0.007829 -0.062663 -0.069348
6.19513 2.27371 8.80034 -0.078519 -0.074863 0.273297
5.46818 1.50442 6.37692 -0.051656 0.143348 0.205890
0.56985 6.74592 9.07584 -0.193598 -0.016145 -0.113106
1.41828 1.82926 8.46754 -0.165125 0.055604 0.088480
0.99283 8.73307 7.26531 0.084881 0.059534 -0.016559
8.76359 7.38510 7.50643 0.198194 -0.068590 0.134285
1.14522 7.38064 1.28673 0.280599 0.048505 0.322059
7.58362 3.03211 6.61958 -0.091082 0.053808 0.150787
9.25622 3.06359 8.67357 0.184374 -0.218567 0.097761
6.99745 5.24952 3.20156 0.213894 -0.282093 0.036416
4.73209 8.08900 4.06669 -0.015624 -0.105046 0.154719
5.16035 8.93300 6.81222 -0.123735 -0.080007 -0.098557
9.91423 8.80816 5.09559 0.035167 0.120981 0.092012
3.60412 8.59755 1.79479 -0.424713 -0.138358 -0.252662
5.39364 0.13825 2.99624 0.114450 0.542485 0.133613
0.70237 6.20615 6.40949 -0.148143 0.171520 0.190911
10.08626 3.73814 6.17896 -0.012176 -0.237991 0.122368
9.57480 5.18625 4.02686 0.027412 0.027298 -0.031747
9.81209 0.98164 0.14579 -0.394135 -0.165066 0.248134
6.64735 9.73668 9.43832 0.037340 -0.007767 0.055298
8.90892 0.35895 3.19502 0.011444 -0.124578 -0.067306
1.36438 3.66077 0.59134 0.115559 0.166055 0.112966
9.17512 0.41022 7.52974 -0.025866 0.058169 -0.097495
7.22039 8.98449 5.20612 -0.008862 -0.001805 -0.039743
7.29092 1.59222 1.28776 0.224785 0.816327 0.088852
9.00261 5.59316 1.15349 -0.087007 -0.055895 -0.027622
8.78611 8.22524 0.34172 -0.446902 -0.061072 0.091422
3.21857 0.07599 5.85055 -0.164119 -0.227192 -0.156581
1.92970 4.86554 4.51860 -0.209264 -0.111434 0.484420
4.33407 4.85317 4.00214 -0.336284 -0.933187 0.290769
5.66586 2.64251 3.27930 0.283737 0.605661 -0.682634
0.82775 1.08841 5.46232 0.236049 0.117969 -0.010136
3.26631 2.70860 4.72625 -0.503110 -0.381845 0.016746
2.46878 4.05865 1.49485 0.114593 0.051591 -0.127427
3.18314 4.12004 4.54534 0.570848 0.772162 -0.421136
9.15854 9.16294 0.19605 0.112714 0.174830 -0.117462
2.84768 9.27431 5.87236 0.028204 0.435239 -0.086504
5.42915 2.38239 4.21700 0.007957 -0.578394 0.873419
7.19406 2.53015 0.73624 -0.080412 0.184339 -0.746007
0.38226 1.98127 5.69749 -0.110101 0.089153 0.074037
2.23160 4.82420 2.11627 -0.043450 0.263855 -0.073276
6.57009 9.28393 8.42322 -0.023746 0.237070 0.333664
8.05287 0.90509 3.64860 0.047079 0.025591 -0.209276
1.04241 4.46903 10.08245 -0.072398 0.074749 -0.104140
8.37870 0.96644 7.01081 0.016031 -0.055374 0.159546
7.68951 8.87356 6.19767 -0.025385 -0.005958 -0.096642
9.42492 4.59674 1.02489 0.007759 -0.003939 0.000050
7.59268 0.12917 9.45449 -0.069638 0.019143 -0.047337
9.74128 0.73573 3.81083 0.144490 -0.084931 -0.034742
0.51713 3.32463 1.18236 -0.115582 -0.054590 0.001427
8.72014 9.71182 8.04712 0.094810 0.210114 -0.092355
4.19228 5.84485 4.08232 0.009505 0.644977 0.011615
6.86927 10.03249 5.18959 -0.058935 -0.066698 0.009994
8.05096 5.57840 0.58585 0.043271 -0.004435 0.113973
4.21679 8.13459 9.04886 -0.074772 -0.010469 0.045385
8.01281 5.88335 5.64183 -0.022899 0.001123 -0.021861
2.98502 6.33494 2.60972 0.017746 -0.016267 -0.055555
1.00950 9.54797 1.95392 -0.043052 -0.059310 -0.080308
9.33970 2.70753 2.08932 0.179046 0.003918 -0.211474
1.80042 8.17981 3.61458 0.013773 0.006555 0.021132
0.76616 1.75182 2.29882 -0.140784 0.143966 0.043041
7.48567 2.08389 2.24850 0.136689 0.768853 0.658041
1.63120 4.75349 3.55456 -0.012962 0.032388 -0.347473
3.72125 2.51807 3.81443 0.427442 -0.322479 0.332058
-----------------------------------------------------------------------------------
total drift: -0.001780 -0.003197 -0.022674
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.6313284126 eV
energy without entropy= -656.6686024599 energy(sigma->0) = -656.64375310
d Force = 0.3665955E-02[-0.250E-04, 0.736E-02] d Energy = 0.3648023E-02 0.179E-04
d Force =-0.9324865E-01[-0.989E-01,-0.876E-01] d Ewald =-0.9324301E-01-0.564E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2293969E+00 (-0.6026299E+01)
number of electron 385.9999927 magnetization
augmentation part 18.9875545 magnetization
free energy = -0.656860726582E+03 energy without entropy= -0.656903391617E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.8925594E-01 (-0.1273315E+00)
number of electron 385.9999927 magnetization
augmentation part 19.0039952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8857
0.8857
free energy = -0.656949982522E+03 energy without entropy= -0.656993934052E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.1496452E-01 (-0.4335647E-02)
number of electron 385.9999927 magnetization
augmentation part 19.0023827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
1.0460 1.4844
free energy = -0.656935017998E+03 energy without entropy= -0.656983318473E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.5126479E-02 (-0.2171176E-02)
number of electron 385.9999927 magnetization
augmentation part 18.9927341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1914
1.9797 0.9878 0.6069
free energy = -0.656929891519E+03 energy without entropy= -0.656979610521E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.1292446E-02 (-0.9280943E-03)
number of electron 385.9999927 magnetization
augmentation part 18.9971116 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1177
2.1439 0.9253 0.9253 0.4764
free energy = -0.656928599073E+03 energy without entropy= -0.656980117421E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3624237E-03 (-0.2717157E-03)
number of electron 385.9999927 magnetization
augmentation part 18.9976291 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1551
2.3138 1.0917 1.0917 0.7906 0.4877
free energy = -0.656928236650E+03 energy without entropy= -0.656979182878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7955265E-04 (-0.9940377E-04)
number of electron 385.9999927 magnetization
augmentation part 18.9979644 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1955
2.4953 1.2331 1.2331 0.8659 0.8659 0.4800
free energy = -0.656928157097E+03 energy without entropy= -0.656979002477E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4816
total energy-change (2. order) : 0.5771330E-04 (-0.1212708E-04)
number of electron 385.9999927 magnetization
augmentation part 18.9982201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2173
2.5353 1.5737 1.0132 1.0132 1.1323 0.4882 0.7652
free energy = -0.656928099384E+03 energy without entropy= -0.656978910106E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.1316797E-04 (-0.1011153E-04)
number of electron 385.9999927 magnetization
augmentation part 18.9981697 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
2.5768 1.7869 1.0397 1.0397 1.0843 0.4851 0.7356 0.7356
free energy = -0.656928086216E+03 energy without entropy= -0.656978873209E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 14( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3168
total energy-change (2. order) : 0.3121175E-05 (-0.1817279E-05)
number of electron 385.9999927 magnetization
augmentation part 18.9981697 magnetization
free energy = -0.656928083095E+03 energy without entropy= -0.656978849749E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9326 2 -85.6043 3 -86.4497 4 -85.9947 5 -86.3714
6 -86.1036 7 -85.9474 8 -86.3834 9 -86.4500 10 -86.6734
11 -86.4361 12 -86.2347 13 -86.7262 14 -85.8745 15 -86.0441
16 -86.3006 17 -86.5809 18 -86.9539 19 -85.7631 20 -86.5147
21 -86.2211 22 -86.8344 23 -86.8960 24 -86.6138 25 -85.7826
26 -72.5631 27 -72.6625 28 -72.5273 29 -72.3305 30 -72.2631
31 -72.4040 32 -72.9200 33 -72.7713 34 -72.7152 35 -72.6180
36 -72.4353 37 -72.4389 38 -72.6094 39 -72.9256 40 -72.5498
41 -72.5467 42 -72.5519 43 -72.7357 44 -72.5638 45 -72.8694
46 -72.8516 47 -72.6544 48 -72.9232 49 -72.6377 50 -72.1274
51 -72.8341 52 -72.6465 53 -72.8068 54 -72.8626 55 -72.6622
56 -73.0274 57 -50.0566 58 -49.9651 59 -50.5784 60 -50.1550
61 -49.9350 62 -49.6084 63 -50.0343 64 -64.7728 65 -64.5755
66 -64.6318 67 -64.7207 68 -64.8829 69 -64.5166 70 -64.6647
71 -65.0273 72 -29.3118 73 -35.6759 74 -35.8325 75 -35.6924
76 -34.0520 77 -35.3077 78 -35.7357 79 -34.2735 80 -34.3112
81 -33.6972 82 -34.2523 83 -34.1605 84 -34.1278 85 -34.3990
86 -33.9159 87 -33.9785 88 -34.2818 89 -35.2936 90 -34.2374
91 -34.1023 92 -32.6309 93 -32.7561 94 -32.7181 95 -32.8393
96 -32.4122 97 -32.4328 98 -33.1122 99 -34.9370 100 -36.0745
101 -35.6336
E-fermi : 2.4947 XC(G=0): -9.1452 alpha+bet :-10.1318
Fermi energy: 2.4947005098
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2088 2.00000
2 -18.0450 2.00000
3 -17.8860 2.00000
4 -17.7240 2.00000
5 -17.5951 2.00000
6 -17.5005 2.00000
7 -17.4267 2.00000
8 -17.3488 2.00000
9 -17.1741 2.00000
10 -17.1404 2.00000
11 -17.0863 2.00000
12 -16.9768 2.00000
13 -16.9135 2.00000
14 -16.8726 2.00000
15 -16.8331 2.00000
16 -16.7801 2.00000
17 -16.7211 2.00000
18 -16.6752 2.00000
19 -16.6061 2.00000
20 -16.5903 2.00000
21 -16.4949 2.00000
22 -16.4637 2.00000
23 -16.4561 2.00000
24 -16.3959 2.00000
25 -16.3792 2.00000
26 -16.3620 2.00000
27 -16.2730 2.00000
28 -16.2314 2.00000
29 -16.1964 2.00000
30 -16.1716 2.00000
31 -15.9721 2.00000
32 -14.1514 2.00000
33 -13.8297 2.00000
34 -13.2680 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4312.73948 -4143.65668 -3639.63314 536.83831 -240.27233 201.64877
Hartree 2553.38008 2576.29326 2936.03013 67.78763 -125.12175 85.56276
E(xc) -1667.62128 -1667.89340 -1668.12191 0.55360 -0.32419 0.57542
Local -3557.00980 -3695.86291 -4556.47164 -549.83399 361.86479 -259.28901
n-local -136.51025 -120.89577 -124.51082 19.19362 -2.13828 -6.99591
augment 95.40173 92.03235 90.52769 -4.11538 -0.08416 -0.50322
Kinetic 6558.97903 6477.14331 6475.33754 -87.75276 5.32719 -15.14559
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.3511014 9.6312452 5.6289303 -17.3289586 -0.7487150 5.8532119
in kB 40.2557785 14.7133612 8.5991461 -26.4729245 -1.1437892 8.9417743
external PRESSURE = 21.1894286 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.241E+02 0.190E+01 0.550E+02 -.262E+02 -.260E+01 -.620E+02 0.201E+01 0.765E+00 0.670E+01 0.801E-03 0.117E-02 -.779E-03
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-----------------------------------------------------------------------------------------------
0.527E+02 -.915E+02 -.301E+02 -.220E-12 -.381E-12 -.284E-12 -.527E+02 0.916E+02 0.301E+02 -.107E-02 -.106E-01 -.400E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85086 6.80389 9.14175 0.013130 0.063430 -0.075611
7.97069 5.96257 7.13525 0.006941 -0.077511 0.049574
3.85910 4.39856 0.52539 0.008117 -0.355750 0.028555
2.35365 7.63429 2.35782 -0.347566 -0.240823 0.127339
7.03035 8.27068 0.34784 0.314336 0.114003 -0.240275
5.67110 5.74700 7.26371 -0.098836 -0.182176 0.026483
2.43790 1.22330 4.86442 -0.409470 -0.349300 0.053632
5.62251 4.33634 3.01613 0.214106 0.575689 -0.667117
5.42420 0.96533 9.48697 -0.305424 0.091337 0.345530
0.45190 5.03967 5.29956 0.032876 -0.025430 0.120181
4.49053 0.25713 6.89878 -0.113107 0.123982 -0.215280
2.24253 2.34323 9.79410 -0.014025 -0.040359 -0.062918
9.97362 1.56200 8.76146 -0.032606 -0.367368 -0.242296
8.64238 8.86892 4.02787 0.168232 -0.291422 0.219761
5.70719 1.41592 2.09234 -0.043923 -0.055079 -0.251924
9.98517 6.98792 0.41027 0.027711 -0.001123 0.121640
8.86349 3.85368 7.29598 -0.101033 -0.168670 0.047400
6.08939 2.75516 7.24784 0.007874 -0.274875 -0.027518
1.71062 0.66607 2.00824 0.020651 -0.086612 -0.168055
5.62580 8.10620 5.44146 0.146549 0.205919 0.092124
0.20871 9.86024 6.28825 -0.205366 0.139097 0.010757
4.98183 8.76772 2.61931 0.427590 0.567921 0.010662
0.25901 7.28752 7.56257 0.052020 0.091574 0.113487
8.52277 5.85014 2.94930 -0.152494 0.106011 0.115009
9.05413 1.31465 1.60673 -0.580811 0.005307 0.130204
6.38334 6.92655 9.79508 0.001721 0.067383 -0.013706
3.82802 5.87672 10.00989 -0.154197 0.077481 -0.107247
5.25223 4.40355 1.38682 0.056832 -0.055749 -0.050418
2.64842 0.65063 3.32448 0.087561 -0.292196 -0.003009
2.35206 0.98903 0.55883 0.274684 0.154262 -0.127500
3.60261 3.25648 9.47970 0.125392 -0.032076 0.252890
5.25547 4.14807 7.10083 -0.107460 0.193023 -0.041519
6.29276 8.21761 1.82500 -0.115989 0.007188 0.066812
5.37389 6.55843 5.87045 0.001715 -0.099274 0.041387
4.18024 0.58271 8.46783 -0.030032 -0.045241 0.199509
4.74571 1.38428 0.76985 0.299058 -0.187166 -0.211830
8.61826 7.45929 3.22014 -0.064153 -0.186286 -0.047417
6.18953 2.27170 8.80722 0.029341 0.163809 -0.281564
5.46427 1.50294 6.37884 0.014587 0.080585 0.072774
0.56087 6.74758 9.07897 -0.156946 -0.021970 -0.013454
1.42182 1.83726 8.45755 -0.228996 -0.024239 0.192072
0.98624 8.73703 7.26943 0.204650 -0.214764 0.167093
8.76004 7.38280 7.51292 -0.092078 -0.100624 0.104261
1.14739 7.37916 1.29641 -0.090970 -0.079113 -0.002115
7.57700 3.03331 6.62349 0.137244 0.062380 0.051581
9.26245 3.05076 8.67276 -0.030974 0.143501 -0.019843
6.99564 5.23807 3.20919 0.057967 -0.191449 0.054041
4.73325 8.08181 4.06528 -0.170989 -0.290381 0.095400
5.15615 8.92662 6.81029 0.059013 -0.304454 -0.126980
9.91350 8.80355 5.09773 0.063805 0.094405 0.126570
3.59509 8.59046 1.78858 -0.210529 -0.097411 -0.349507
5.37253 0.13472 3.00795 -0.038215 -0.285463 0.172310
0.69398 6.20881 6.42228 -0.137456 0.162939 0.147971
10.08655 3.73810 6.18653 -0.065088 -0.095452 0.093050
9.57192 5.18709 4.03337 -0.070244 0.067486 -0.084706
9.80408 0.96764 0.14714 -0.230517 -0.142901 -0.066651
6.64143 9.74514 9.44236 0.101396 -0.195049 0.235424
8.91796 0.34818 3.19851 0.083368 -0.137315 -0.016170
1.36487 3.66905 0.59067 0.145413 0.005269 0.045137
9.17560 0.40759 7.52514 -0.070085 0.058051 -0.064502
7.21980 8.98310 5.20226 -0.122461 -0.057338 0.029425
7.30161 1.63030 1.33059 0.540355 1.222933 0.179165
8.99744 5.58980 1.15839 -0.053062 -0.049940 0.010674
8.77810 8.22440 0.34541 -0.295624 0.112737 0.048480
3.21415 0.07148 5.85436 0.227375 0.323204 -0.216002
1.92388 4.87023 4.53181 0.291288 -0.177526 0.160729
4.33948 4.84822 4.01005 -0.262489 0.437583 0.095203
5.65588 2.66556 3.26065 -0.207564 -0.400539 0.904656
0.83685 1.09262 5.47306 0.175818 0.217275 -0.053145
3.24790 2.70636 4.69821 -0.072307 0.318178 -0.280288
2.47254 4.06310 1.49384 0.081537 0.315961 -0.067959
3.19071 4.13291 4.51380 -0.127972 -0.002045 0.267476
9.16025 9.16405 0.19049 -0.009424 -0.051199 -0.075139
2.84815 9.27904 5.87214 -0.112283 0.070026 -0.095530
5.44203 2.36023 4.22520 0.371764 -0.017139 -0.326282
7.19604 2.55798 0.73903 -0.088993 -0.283754 -0.603658
0.36970 1.98109 5.70759 0.059469 -0.126845 -0.021038
2.23745 4.84995 2.10141 0.007629 0.051681 -0.220506
6.56882 9.29411 8.43598 -0.030200 0.094918 0.083038
8.06154 0.90167 3.63560 0.015755 0.042181 -0.167321
1.03827 4.47343 10.07437 -0.016492 0.026947 -0.017212
8.37323 0.96654 7.01282 0.109571 -0.103526 0.168235
7.68788 8.87288 6.19468 -0.028996 -0.014685 -0.098488
9.42445 4.59678 1.02521 -0.002224 -0.044310 0.009543
7.58917 0.12715 9.44913 0.026328 0.108791 0.018032
9.75101 0.72949 3.81296 0.107409 -0.121821 0.001559
0.51726 3.32313 1.18152 -0.050588 0.009204 -0.033419
8.71688 9.71645 8.05473 0.135068 0.226967 -0.149236
4.19699 5.86156 4.07709 0.093571 -0.198264 0.010544
6.86614 10.02973 5.19036 -0.050681 -0.051292 -0.015219
8.05046 5.57842 0.58727 -0.012051 -0.024395 0.070310
4.20652 8.13205 9.05716 -0.009369 -0.028795 0.028901
8.01221 5.88416 5.64414 -0.023016 -0.000839 -0.005140
2.98879 6.33400 2.60459 0.020256 0.013652 -0.035881
1.00708 9.54380 1.94918 -0.078707 -0.086926 -0.127277
9.33609 2.68445 2.06376 0.434257 0.344496 -0.025896
1.80200 8.17970 3.61575 0.052457 -0.015638 -0.005306
0.76244 1.75277 2.29922 -0.061856 0.066099 0.022432
7.49184 2.19785 2.26471 0.197586 0.313908 0.246523
1.64223 4.75976 3.56168 -0.144874 0.069104 -0.348788
3.78592 2.51623 3.82582 0.199438 -0.355989 0.482315
-----------------------------------------------------------------------------------
total drift: 0.002180 0.000727 -0.021052
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.9280830946 eV
energy without entropy= -656.9788497485 energy(sigma->0) = -656.94500531
d Force = 0.2973632E+00[ 0.846E-01, 0.510E+00] d Energy = 0.2967547E+00 0.609E-03
d Force = 0.2478704E+01[ 0.280E+01, 0.216E+01] d Ewald = 0.2490754E+01-0.120E-01
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.296755 1 .order -0.297363 -0.510085 -0.084641
(g-gl).g = 0.817E+00 g.g = 0.833E+00 gl.gl = 0.984E+00
g(Force) = 0.833E+00 g(Stress)= 0.000E+00 ortho =-0.346E-03
gamma = 0.82970
trial = 0.61234
opt step = 0.73416 (harmonic = 0.73416) maximal distance =0.13663506
next E = -656.937111 (d E = -0.30578)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3920
total energy-change (2. order) :-0.5493265E-02 (-0.2383480E+00)
number of electron 385.9999938 magnetization
augmentation part 18.9952435 magnetization
free energy = -0.656933579481E+03 energy without entropy= -0.656984238615E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.3558244E-02 (-0.5018174E-02)
number of electron 385.9999938 magnetization
augmentation part 18.9969046 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8794
0.8794
free energy = -0.656937137725E+03 energy without entropy= -0.656987577656E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.5652999E-03 (-0.1752413E-03)
number of electron 385.9999938 magnetization
augmentation part 18.9976994 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
1.1542 1.1542
free energy = -0.656936572425E+03 energy without entropy= -0.656987191977E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1418612E-03 (-0.8636167E-04)
number of electron 385.9999938 magnetization
augmentation part 18.9962775 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
1.9263 0.9982 0.5465
free energy = -0.656936430564E+03 energy without entropy= -0.656986781138E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.6680717E-04 (-0.3087563E-04)
number of electron 385.9999938 magnetization
augmentation part 18.9971235 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1374
2.1636 0.9489 0.9489 0.4880
free energy = -0.656936363757E+03 energy without entropy= -0.656986964618E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.4046073E-05 (-0.1007941E-04)
number of electron 385.9999938 magnetization
augmentation part 18.9971936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1606
2.3372 1.1114 1.1114 0.7518 0.4910
free energy = -0.656936359711E+03 energy without entropy= -0.656986910230E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 15( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) :-0.8203860E-06 (-0.4028246E-05)
number of electron 385.9999938 magnetization
augmentation part 18.9971936 magnetization
free energy = -0.656936360531E+03 energy without entropy= -0.656986891432E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9399 2 -85.6051 3 -86.4526 4 -85.9966 5 -86.3741
6 -86.1110 7 -85.9433 8 -86.3896 9 -86.4262 10 -86.6659
11 -86.4440 12 -86.2303 13 -86.7206 14 -85.8729 15 -86.0169
16 -86.3059 17 -86.5815 18 -86.9508 19 -85.7621 20 -86.5300
21 -86.2152 22 -86.8646 23 -86.8944 24 -86.6175 25 -85.7572
26 -72.5748 27 -72.6591 28 -72.5418 29 -72.3245 30 -72.2675
31 -72.3967 32 -72.9215 33 -72.8018 34 -72.7220 35 -72.6189
36 -72.3994 37 -72.4338 38 -72.5979 39 -72.9423 40 -72.5527
41 -72.5457 42 -72.5597 43 -72.7403 44 -72.5641 45 -72.8773
46 -72.8476 47 -72.6792 48 -72.9576 49 -72.6545 50 -72.1224
51 -72.8633 52 -72.6428 53 -72.8000 54 -72.8493 55 -72.6505
56 -73.0138 57 -50.0517 58 -49.9630 59 -50.5778 60 -50.1485
61 -49.9416 62 -49.5734 63 -50.0340 64 -64.7661 65 -64.5742
66 -64.6212 67 -64.7451 68 -64.8785 69 -64.5117 70 -64.6527
71 -65.0279 72 -29.3102 73 -35.6547 74 -35.8518 75 -35.6406
76 -33.9949 77 -35.2879 78 -35.7169 79 -34.2923 80 -34.3140
81 -33.6917 82 -34.2418 83 -34.1637 84 -34.1265 85 -34.4034
86 -33.9172 87 -33.9659 88 -34.2721 89 -35.2792 90 -34.2451
91 -34.1072 92 -32.6360 93 -32.7581 94 -32.7264 95 -32.8417
96 -32.4088 97 -32.4309 98 -33.1162 99 -34.8328 100 -36.0629
101 -35.5947
E-fermi : 2.4965 XC(G=0): -9.1453 alpha+bet :-10.1318
Fermi energy: 2.4965453189
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -18.0624 2.00000
3 -17.8858 2.00000
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161 0.0889 2.00000
162 0.1500 2.00000
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164 0.2043 2.00000
165 0.2812 2.00000
166 0.3414 2.00000
167 0.3728 2.00000
168 0.4240 2.00000
169 0.4634 2.00000
170 0.5079 2.00000
171 0.5269 2.00000
172 0.5602 2.00000
173 0.6423 2.00000
174 0.6874 2.00000
175 0.7266 2.00000
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177 0.8077 2.00000
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184 1.4074 2.00000
185 1.4726 2.00000
186 1.6900 2.00000
187 1.7331 2.00000
188 1.7980 2.00001
189 1.9258 2.00041
190 2.2012 2.05734
191 2.2667 2.06897
192 2.3463 1.95285
193 2.3630 1.89632
194 6.2829 -0.00000
195 6.6756 -0.00000
196 6.9883 -0.00000
197 7.0383 -0.00000
198 7.3333 -0.00000
199 7.6537 -0.00000
200 7.7079 -0.00000
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203 8.0778 0.00000
204 8.0931 0.00000
205 8.3015 0.00000
206 8.3181 0.00000
207 8.3781 0.00000
208 8.4100 0.00000
209 8.4803 0.00000
210 8.6031 0.00000
211 8.6704 0.00000
212 8.7879 0.00000
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215 8.9248 0.00000
216 9.0450 0.00000
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219 9.2272 0.00000
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242 10.4848 0.00000
243 10.5415 0.00000
244 10.5681 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2085 2.00000
2 -18.0623 2.00000
3 -17.9023 2.00000
4 -17.7527 2.00000
5 -17.5829 2.00000
6 -17.4554 2.00000
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18 -16.6704 2.00000
19 -16.6232 2.00000
20 -16.5847 2.00000
21 -16.5003 2.00000
22 -16.4657 2.00000
23 -16.4532 2.00000
24 -16.4055 2.00000
25 -16.3762 2.00000
26 -16.3567 2.00000
27 -16.2737 2.00000
28 -16.2300 2.00000
29 -16.2127 2.00000
30 -16.1762 2.00000
31 -15.9686 2.00000
32 -14.1394 2.00000
33 -13.8198 2.00000
34 -13.2598 2.00000
35 -13.2161 2.00000
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51 -6.7462 2.00000
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60 -5.5988 2.00000
61 -5.4240 2.00000
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65 -4.9676 2.00000
66 -4.8844 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4312.26134 -4140.16280 -3644.17328 538.44512 -239.99101 198.79517
Hartree 2552.55245 2578.09700 2934.48805 68.43293 -123.84145 84.18387
E(xc) -1667.60029 -1667.87134 -1668.10253 0.55022 -0.31868 0.57042
Local -3556.25001 -3701.18821 -4551.07606 -551.90694 360.06773 -255.10939
n-local -136.22657 -120.58919 -124.51387 19.25742 -2.34035 -7.06957
augment 95.38393 92.03854 90.54372 -4.12419 -0.06893 -0.50198
Kinetic 6558.58373 6476.66317 6475.69202 -87.90704 5.69891 -15.07752
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.6529727 9.4582527 5.3291306 -17.2524750 -0.7937717 5.7909912
in kB 40.7169382 14.4490858 8.1411512 -26.3560829 -1.2126209 8.8467216
external PRESSURE = 21.1023917 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.525E+02 -.911E+02 -.302E+02 0.806E-12 -.115E-13 0.107E-12 -.525E+02 0.911E+02 0.302E+02 -.153E-01 -.379E-01 0.111E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85193 6.80422 9.14121 -0.008829 0.045289 -0.075049
7.96994 5.96168 7.13585 -0.010335 -0.067293 0.052778
3.86176 4.39775 0.52471 -0.074285 -0.373144 -0.020827
2.35371 7.63446 2.35737 -0.386782 -0.274451 0.175994
7.02816 8.27091 0.34844 0.395163 0.145688 -0.307718
5.66922 5.74564 7.26273 -0.077996 -0.201012 0.025049
2.43936 1.22339 4.86131 -0.456366 -0.401552 0.082067
5.62051 4.33874 3.01514 0.249739 0.536743 -0.697808
5.42373 0.96467 9.48351 -0.329013 0.118793 0.448385
0.45167 5.04114 5.30103 0.003131 -0.053395 0.131290
4.49248 0.25531 6.89823 -0.214756 0.162718 -0.193001
2.24242 2.34299 9.79291 -0.010847 -0.002784 -0.049924
9.97435 1.56170 8.76040 -0.028768 -0.424999 -0.201007
8.64243 8.86813 4.02818 0.186041 -0.306608 0.218747
5.70866 1.41228 2.09652 -0.016713 0.048660 -0.378001
9.98404 6.98711 0.41098 0.039703 0.031275 0.154531
8.86244 3.85342 7.29663 -0.063399 -0.185863 0.059467
6.08940 2.75449 7.24636 0.004647 -0.316749 0.082363
1.70962 0.66504 2.00649 0.023518 -0.073590 -0.140731
5.62526 8.10531 5.44013 0.184851 0.211233 0.145043
0.21159 9.85911 6.28857 -0.274145 0.190356 -0.018564
4.97920 8.76196 2.61847 0.498394 0.774839 0.012774
0.25617 7.28869 7.56414 0.103960 0.080968 0.095847
8.51959 5.84833 2.95020 -0.052449 0.146958 0.126201
9.05832 1.31101 1.60963 -0.709680 0.036860 0.072809
6.38508 6.92624 9.79467 -0.037034 0.059873 -0.020625
3.82802 5.87623 10.00849 -0.135343 0.071696 -0.101189
5.25369 4.40275 1.38477 0.079012 -0.022562 -0.016382
2.64685 0.64452 3.32309 0.085147 -0.281216 0.016581
2.35228 0.98992 0.55875 0.288901 0.148803 -0.141251
3.60323 3.25464 9.47864 0.135116 -0.004758 0.278848
5.25556 4.14468 7.09976 -0.143036 0.297099 -0.047339
6.29373 8.22008 1.82426 -0.174990 -0.012371 0.132892
5.37310 6.55791 5.86931 -0.000152 -0.109928 0.047810
4.17795 0.58230 8.46791 -0.012087 -0.066486 0.141438
4.75185 1.38345 0.76922 0.263753 -0.206886 -0.194121
8.61772 7.45885 3.21929 -0.078166 -0.204926 -0.041713
6.18842 2.27130 8.80859 0.051246 0.209328 -0.388825
5.46349 1.50265 6.37922 0.021819 0.058397 0.045095
0.55909 6.74791 9.07959 -0.148579 -0.021708 0.007479
1.42252 1.83886 8.45556 -0.241910 -0.042927 0.209635
0.98493 8.73781 7.27025 0.232807 -0.262749 0.201028
8.75933 7.38235 7.51422 -0.144742 -0.100509 0.098640
1.14782 7.37887 1.29833 -0.164516 -0.103285 -0.065587
7.57568 3.03355 6.62426 0.183695 0.060337 0.031154
9.26369 3.04821 8.67259 -0.073237 0.212144 -0.040322
6.99528 5.23580 3.21070 0.026882 -0.173157 0.056156
4.73348 8.08038 4.06500 -0.203479 -0.322737 0.083821
5.15532 8.92535 6.80990 0.086969 -0.339391 -0.137377
9.91336 8.80264 5.09816 0.074245 0.096971 0.134774
3.59329 8.58905 1.78735 -0.165678 -0.086353 -0.368162
5.36833 0.13401 3.01028 -0.065207 -0.439152 0.182907
0.69231 6.20934 6.42483 -0.134914 0.165101 0.142420
10.08661 3.73809 6.18804 -0.074016 -0.077504 0.086334
9.57135 5.18726 4.03466 -0.093652 0.076309 -0.099132
9.80249 0.96486 0.14741 -0.198956 -0.139765 -0.125873
6.64025 9.74682 9.44316 0.115105 -0.233440 0.269708
8.91976 0.34604 3.19921 0.096801 -0.138649 -0.002036
1.36497 3.67069 0.59054 0.151313 -0.026143 0.033453
9.17570 0.40706 7.52423 -0.076062 0.058834 -0.060984
7.21969 8.98282 5.20149 -0.145218 -0.065806 0.042778
7.30374 1.63788 1.33911 0.603397 1.310322 0.200853
8.99641 5.58913 1.15937 -0.046406 -0.048278 0.018198
8.77651 8.22423 0.34615 -0.265074 0.147924 0.040462
3.21327 0.07058 5.85512 0.283210 0.430251 -0.230057
1.92273 4.87117 4.53444 0.389433 -0.185918 0.095437
4.34055 4.84724 4.01162 -0.233224 0.701670 0.048958
5.65389 2.67014 3.25694 -0.289205 -0.611593 1.189321
0.83865 1.09346 5.47520 0.168746 0.233204 -0.060994
3.24424 2.70592 4.69263 0.028702 0.434506 -0.352980
2.47328 4.06399 1.49364 0.073838 0.368953 -0.056789
3.19221 4.13547 4.50752 -0.285667 -0.156368 0.404855
9.16058 9.16427 0.18938 -0.033682 -0.095358 -0.066356
2.84825 9.27998 5.87210 -0.141683 -0.010719 -0.097764
5.44459 2.35582 4.22683 0.428778 0.096618 -0.539181
7.19643 2.56352 0.73959 -0.089406 -0.376173 -0.570437
0.36720 1.98106 5.70960 0.093044 -0.160645 -0.036918
2.23861 4.85507 2.09846 0.018050 0.006425 -0.248871
6.56856 9.29614 8.43852 -0.030990 0.064754 0.031961
8.06326 0.90099 3.63301 0.010016 0.045711 -0.159114
1.03745 4.47431 10.07276 -0.005341 0.017381 -0.000306
8.37215 0.96656 7.01322 0.128047 -0.112078 0.169969
7.68756 8.87275 6.19409 -0.029774 -0.016998 -0.098533
9.42436 4.59678 1.02527 -0.004200 -0.051922 0.011528
7.58847 0.12675 9.44806 0.044847 0.126580 0.030707
9.75294 0.72824 3.81338 0.100938 -0.128356 0.007700
0.51728 3.32284 1.18135 -0.037754 0.022234 -0.040398
8.71623 9.71737 8.05625 0.144299 0.229528 -0.161397
4.19793 5.86489 4.07605 0.108073 -0.354131 0.014543
6.86552 10.02919 5.19052 -0.048518 -0.047623 -0.020175
8.05036 5.57842 0.58755 -0.022997 -0.028096 0.061328
4.20448 8.13154 9.05881 0.004075 -0.031827 0.028019
8.01209 5.88432 5.64460 -0.021016 -0.001480 -0.002063
2.98954 6.33381 2.60358 0.021413 0.019306 -0.031592
1.00660 9.54297 1.94824 -0.086055 -0.092548 -0.136244
9.33537 2.67986 2.05868 0.485543 0.414180 0.009942
1.80231 8.17967 3.61598 0.060274 -0.019671 -0.010348
0.76170 1.75296 2.29930 -0.045899 0.050746 0.019094
7.49306 2.22053 2.26793 0.203145 0.207684 0.160771
1.64443 4.76101 3.56310 -0.171725 0.076268 -0.346904
3.79879 2.51586 3.82809 0.134127 -0.355886 0.531027
-----------------------------------------------------------------------------------
total drift: 0.003959 -0.001307 -0.022622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -656.9363605309 eV
energy without entropy= -656.9868914318 energy(sigma->0) = -656.95320416
d Force = 0.8316695E-02[-0.206E-03, 0.168E-01] d Energy = 0.8277436E-02 0.393E-04
d Force = 0.5680041E+00[ 0.579E+00, 0.557E+00] d Ewald = 0.5681139E+00-0.110E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1637556E+00 (-0.7413807E+01)
number of electron 385.9999965 magnetization
augmentation part 18.9917629 magnetization
free energy = -0.657100115341E+03 energy without entropy= -0.657149321617E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.1084976E+00 (-0.1511213E+00)
number of electron 385.9999965 magnetization
augmentation part 19.0138698 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
0.9094
free energy = -0.657208612949E+03 energy without entropy= -0.657257410382E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.1936448E-01 (-0.4319237E-02)
number of electron 385.9999965 magnetization
augmentation part 19.0048231 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
1.0099 1.7760
free energy = -0.657189248468E+03 energy without entropy= -0.657235802303E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.6114232E-02 (-0.3008198E-02)
number of electron 385.9999965 magnetization
augmentation part 19.0026447 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2141
2.0028 0.9802 0.6594
free energy = -0.657183134235E+03 energy without entropy= -0.657227783731E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) : 0.6567257E-03 (-0.8777482E-03)
number of electron 385.9999965 magnetization
augmentation part 19.0002034 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1234
2.1193 0.9216 0.9216 0.5310
free energy = -0.657182477510E+03 energy without entropy= -0.657223669300E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.5077173E-03 (-0.2390954E-03)
number of electron 385.9999965 magnetization
augmentation part 19.0017543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1422
2.2569 1.0769 1.0769 0.7349 0.5654
free energy = -0.657181969792E+03 energy without entropy= -0.657221454987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.4842720E-03 (-0.6736888E-04)
number of electron 385.9999965 magnetization
augmentation part 19.0019937 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2320
2.4665 1.3233 1.3233 0.8674 0.8674 0.5443
free energy = -0.657181485520E+03 energy without entropy= -0.657219104081E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) : 0.5210247E-03 (-0.6085559E-04)
number of electron 385.9999965 magnetization
augmentation part 19.0023812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2868
2.6469 1.9483 1.0529 1.0529 0.9298 0.8106 0.5664
free energy = -0.657180964496E+03 energy without entropy= -0.657216442998E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5168
total energy-change (2. order) : 0.1593536E-03 (-0.7594076E-04)
number of electron 385.9999965 magnetization
augmentation part 19.0026834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
2.7380 2.0518 1.1675 1.1675 0.8553 0.8553 0.5703 0.7160
free energy = -0.657180805142E+03 energy without entropy= -0.657215378893E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.5036141E-05 (-0.2737364E-04)
number of electron 385.9999965 magnetization
augmentation part 19.0022222 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.6468 2.2897 1.1705 1.1705 0.8053 0.8053 0.5680 0.7767 0.7767
free energy = -0.657180800106E+03 energy without entropy= -0.657215301865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) : 0.1426017E-04 (-0.1465333E-05)
number of electron 385.9999965 magnetization
augmentation part 19.0023098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3961
3.4522 2.1607 1.8191 1.1014 1.1014 1.0360 1.0360 0.5684 0.8427 0.8427
free energy = -0.657180785846E+03 energy without entropy= -0.657215185845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) : 0.1354134E-04 (-0.4546626E-05)
number of electron 385.9999965 magnetization
augmentation part 19.0023545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3758
3.5849 2.5263 1.7766 0.9817 0.9817 1.1193 1.0437 1.0437 0.5678 0.7538
0.7538
free energy = -0.657180772304E+03 energy without entropy= -0.657215043692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 16( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2640
total energy-change (2. order) : 0.6161499E-06 (-0.1059209E-05)
number of electron 385.9999965 magnetization
augmentation part 19.0023545 magnetization
free energy = -0.657180771688E+03 energy without entropy= -0.657215025740E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8668 2 -85.5161 3 -86.4668 4 -85.9463 5 -86.3545
6 -85.9982 7 -85.9918 8 -86.4076 9 -86.4475 10 -86.6536
11 -86.5836 12 -86.2525 13 -86.7576 14 -85.9590 15 -86.0788
16 -86.3306 17 -86.4982 18 -86.9446 19 -85.7804 20 -86.5039
21 -86.3564 22 -86.8629 23 -86.8523 24 -86.6132 25 -85.7022
26 -72.5494 27 -72.5253 28 -72.6937 29 -72.3050 30 -72.3214
31 -72.4481 32 -72.8445 33 -72.8328 34 -72.5837 35 -72.6748
36 -72.5467 37 -72.4928 38 -72.6180 39 -73.0661 40 -72.5434
41 -72.6179 42 -72.6227 43 -72.7001 44 -72.5954 45 -72.8868
46 -72.7919 47 -72.7983 48 -72.9032 49 -72.7275 50 -72.2504
51 -72.7506 52 -72.7332 53 -72.7579 54 -72.7799 55 -72.5902
56 -72.9605 57 -50.0802 58 -50.0427 59 -50.5502 60 -50.2295
61 -49.9963 62 -49.5236 63 -50.0070 64 -64.7697 65 -64.7423
66 -64.5299 67 -64.6259 68 -64.7655 69 -64.6896 70 -64.5005
71 -64.9633 72 -29.1224 73 -35.6359 74 -35.9204 75 -35.7998
76 -34.0216 77 -35.4346 78 -35.6951 79 -34.3878 80 -34.3804
81 -33.6015 82 -34.3912 83 -34.2409 84 -34.0884 85 -34.4526
86 -34.0128 87 -33.8624 88 -34.4063 89 -35.2811 90 -34.3276
91 -34.1040 92 -32.5904 93 -32.6900 94 -32.6942 95 -32.8517
96 -32.3147 97 -32.4570 98 -33.0670 99 -34.6170 100 -35.8180
101 -35.3807
E-fermi : 2.6183 XC(G=0): -9.1451 alpha+bet :-10.1318
Fermi energy: 2.6183127039
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2520 2.00000
2 -18.0533 2.00000
3 -17.8770 2.00000
4 -17.7270 2.00000
5 -17.6188 2.00000
6 -17.5083 2.00000
7 -17.4520 2.00000
8 -17.3235 2.00000
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10 -17.1515 2.00000
11 -17.0762 2.00000
12 -16.9997 2.00000
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16 -16.7618 2.00000
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18 -16.6568 2.00000
19 -16.6074 2.00000
20 -16.5873 2.00000
21 -16.5401 2.00000
22 -16.4824 2.00000
23 -16.4550 2.00000
24 -16.4167 2.00000
25 -16.3867 2.00000
26 -16.3509 2.00000
27 -16.3099 2.00000
28 -16.2496 2.00000
29 -16.2328 2.00000
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31 -16.0632 2.00000
32 -14.0377 2.00000
33 -13.7597 2.00000
34 -13.3790 2.00000
35 -13.1022 2.00000
36 -12.8496 2.00000
37 -12.5390 2.00000
38 -12.4293 2.00000
39 -12.3889 2.00000
40 -10.3986 2.00000
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42 -9.7042 2.00000
43 -9.4328 2.00000
44 -9.2691 2.00000
45 -9.0118 2.00000
46 -8.3254 2.00000
47 -7.4837 2.00000
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49 -6.9589 2.00000
50 -6.9037 2.00000
51 -6.7635 2.00000
52 -6.6676 2.00000
53 -6.5400 2.00000
54 -6.3972 2.00000
55 -6.3452 2.00000
56 -6.1312 2.00000
57 -6.0629 2.00000
58 -5.9017 2.00000
59 -5.7685 2.00000
60 -5.5546 2.00000
61 -5.4858 2.00000
62 -5.3207 2.00000
63 -5.2701 2.00000
64 -5.1442 2.00000
65 -5.0886 2.00000
66 -4.9040 2.00000
67 -4.7927 2.00000
68 -4.7253 2.00000
69 -4.5809 2.00000
70 -4.5015 2.00000
71 -4.4713 2.00000
72 -4.4665 2.00000
73 -4.3008 2.00000
74 -4.1812 2.00000
75 -4.1429 2.00000
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77 -4.0040 2.00000
78 -3.9516 2.00000
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80 -3.8612 2.00000
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82 -3.7350 2.00000
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90 -3.2317 2.00000
91 -3.2086 2.00000
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94 -3.0329 2.00000
95 -2.9331 2.00000
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98 -2.7702 2.00000
99 -2.6857 2.00000
100 -2.6492 2.00000
101 -2.5935 2.00000
102 -2.5289 2.00000
103 -2.4224 2.00000
104 -2.3694 2.00000
105 -2.3497 2.00000
106 -2.2746 2.00000
107 -2.1720 2.00000
108 -2.1396 2.00000
109 -2.0714 2.00000
110 -2.0213 2.00000
111 -2.0022 2.00000
112 -1.9328 2.00000
113 -1.9086 2.00000
114 -1.8725 2.00000
115 -1.7521 2.00000
116 -1.7357 2.00000
117 -1.6942 2.00000
118 -1.6268 2.00000
119 -1.6067 2.00000
120 -1.5292 2.00000
121 -1.5052 2.00000
122 -1.4141 2.00000
123 -1.3829 2.00000
124 -1.3603 2.00000
125 -1.3088 2.00000
126 -1.2564 2.00000
127 -1.2150 2.00000
128 -1.2087 2.00000
129 -1.1611 2.00000
130 -1.1408 2.00000
131 -1.0420 2.00000
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136 -0.8376 2.00000
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138 -0.8024 2.00000
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149 -0.3795 2.00000
150 -0.3457 2.00000
151 -0.3380 2.00000
152 -0.3216 2.00000
153 -0.2329 2.00000
154 -0.1950 2.00000
155 -0.1645 2.00000
156 -0.1242 2.00000
157 -0.0750 2.00000
158 -0.0354 2.00000
159 -0.0029 2.00000
160 0.0662 2.00000
161 0.0865 2.00000
162 0.1370 2.00000
163 0.1830 2.00000
164 0.2080 2.00000
165 0.2792 2.00000
166 0.3148 2.00000
167 0.3489 2.00000
168 0.4128 2.00000
169 0.4220 2.00000
170 0.4662 2.00000
171 0.4905 2.00000
172 0.5511 2.00000
173 0.6127 2.00000
174 0.6550 2.00000
175 0.7094 2.00000
176 0.7280 2.00000
177 0.7830 2.00000
178 0.8493 2.00000
179 0.9625 2.00000
180 0.9981 2.00000
181 1.0931 2.00000
182 1.2457 2.00000
183 1.3063 2.00000
184 1.3571 2.00000
185 1.5175 2.00000
186 1.6952 2.00000
187 1.8063 2.00000
188 1.8709 2.00000
189 2.0108 2.00015
190 2.1358 2.00339
191 2.2770 2.03654
192 2.4462 2.00802
193 2.4707 1.94494
194 6.3657 -0.00000
195 6.7142 -0.00000
196 7.0009 -0.00000
197 7.0597 -0.00000
198 7.3634 -0.00000
199 7.7000 -0.00000
200 7.7315 -0.00000
201 7.8644 -0.00000
202 7.9955 0.00000
203 8.0791 0.00000
204 8.1394 0.00000
205 8.2711 0.00000
206 8.3274 0.00000
207 8.3730 0.00000
208 8.3994 0.00000
209 8.4774 0.00000
210 8.6074 0.00000
211 8.6643 0.00000
212 8.7803 0.00000
213 8.8391 0.00000
214 8.8943 0.00000
215 8.9250 0.00000
216 9.0482 0.00000
217 9.0618 0.00000
218 9.1714 0.00000
219 9.2067 0.00000
220 9.2864 0.00000
221 9.3388 0.00000
222 9.3902 0.00000
223 9.4652 0.00000
224 9.5298 0.00000
225 9.6235 0.00000
226 9.6519 0.00000
227 9.6774 0.00000
228 9.7484 0.00000
229 9.7792 0.00000
230 9.8402 0.00000
231 9.8569 0.00000
232 9.8984 0.00000
233 9.9412 0.00000
234 10.0013 0.00000
235 10.0879 0.00000
236 10.1835 0.00000
237 10.2519 0.00000
238 10.2915 0.00000
239 10.3336 0.00000
240 10.3902 0.00000
241 10.4385 0.00000
242 10.4773 0.00000
243 10.5512 0.00000
244 10.5665 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2428 2.00000
2 -18.0550 2.00000
3 -17.8945 2.00000
4 -17.7595 2.00000
5 -17.5974 2.00000
6 -17.4640 2.00000
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19 -16.6264 2.00000
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23 -16.4538 2.00000
24 -16.4081 2.00000
25 -16.3888 2.00000
26 -16.3533 2.00000
27 -16.3022 2.00000
28 -16.2477 2.00000
29 -16.2255 2.00000
30 -16.2202 2.00000
31 -16.0604 2.00000
32 -14.0313 2.00000
33 -13.7595 2.00000
34 -13.3773 2.00000
35 -13.1106 2.00000
36 -12.8510 2.00000
37 -12.5384 2.00000
38 -12.4311 2.00000
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40 -10.3996 2.00000
41 -9.8696 2.00000
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45 -9.0068 2.00000
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48 -7.3099 2.00000
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70 -4.5654 2.00000
71 -4.4693 2.00000
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100 -2.6194 2.00000
101 -2.5739 2.00000
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185 1.5268 2.00000
186 1.7079 2.00000
187 1.7897 2.00000
188 1.8616 2.00000
189 1.9409 2.00002
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191 2.2517 2.02637
192 2.4368 2.02531
193 2.4579 1.98112
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197 7.1289 -0.00000
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199 7.7306 -0.00000
200 7.8408 -0.00000
201 7.8737 -0.00000
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204 8.1286 0.00000
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206 8.2815 0.00000
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211 8.6436 0.00000
212 8.7916 0.00000
213 8.8225 0.00000
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220 9.2412 0.00000
221 9.3124 0.00000
222 9.3233 0.00000
223 9.3981 0.00000
224 9.4791 0.00000
225 9.5291 0.00000
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227 9.6566 0.00000
228 9.7287 0.00000
229 9.7618 0.00000
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232 9.9640 0.00000
233 9.9939 0.00000
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235 10.1337 0.00000
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237 10.2153 0.00000
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239 10.3563 0.00000
240 10.3689 0.00000
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243 10.5320 0.00000
244 10.5978 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.710 26.105 -0.005 0.011 0.004 -0.009 0.021 0.008
26.105 36.429 -0.007 0.015 0.006 -0.012 0.029 0.012
-0.005 -0.007 4.216 -0.002 0.002 7.859 -0.003 0.004
0.011 0.015 -0.002 4.217 0.000 -0.003 7.860 0.000
0.004 0.006 0.002 0.000 4.220 0.004 0.000 7.865
-0.009 -0.012 7.859 -0.003 0.004 14.659 -0.006 0.007
0.021 0.029 -0.003 7.860 0.000 -0.006 14.662 0.000
0.008 0.012 0.004 0.000 7.865 0.007 0.000 14.671
total augmentation occupancy for first ion, spin component: 1
9.506 -4.614 -0.855 1.895 0.267 0.385 -0.751 -0.122
-4.614 2.434 0.652 -1.369 -0.233 -0.272 0.491 0.095
-0.855 0.652 4.352 -0.507 0.518 -1.190 0.242 -0.281
1.895 -1.369 -0.507 3.816 -0.252 0.242 -1.051 0.077
0.267 -0.233 0.518 -0.252 5.517 -0.281 0.078 -1.795
0.385 -0.272 -1.190 0.242 -0.281 0.343 -0.097 0.124
-0.751 0.491 0.242 -1.051 0.078 -0.097 0.311 -0.027
-0.122 0.095 -0.281 0.077 -1.795 0.124 -0.027 0.605
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4309.98391 -4133.70869 -3659.51325 546.62249 -225.73674 193.00300
Hartree 2544.84578 2589.99609 2922.01914 70.93228 -117.81695 76.26584
E(xc) -1667.68113 -1667.84980 -1668.20958 0.50743 -0.36594 0.49754
Local -3548.39800 -3720.54249 -4523.78054 -562.12767 339.68556 -240.09898
n-local -135.41040 -122.57712 -124.88580 20.07220 -1.58886 -6.03863
augment 95.23371 92.16641 90.55341 -4.22054 -0.11485 -0.58864
Kinetic 6556.96754 6478.09604 6477.03330 -88.58488 6.37461 -16.77096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 28.0446614 8.0515171 5.6877519 -16.7986984 0.4368393 6.2691655
in kB 42.8429789 12.3000586 8.6890061 -25.6628622 0.6673461 9.5772140
external PRESSURE = 21.2773479 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.272E+02 -.738E+01 0.667E+01 -.287E+02 0.103E+02 -.683E+01 0.153E+01 -.290E+01 0.176E+00 -.203E-04 0.539E-03 -.359E-04
0.699E+01 0.463E+01 0.130E+02 -.700E+01 -.479E+01 -.159E+02 0.391E-02 0.160E+00 0.294E+01 0.151E-03 0.207E-03 0.206E-03
0.968E+00 0.871E+01 -.727E+01 0.511E+00 -.115E+02 0.787E+01 -.149E+01 0.275E+01 -.594E+00 -.174E-03 0.297E-03 0.670E-04
0.177E+02 0.171E+02 -.893E+00 -.195E+02 -.200E+02 0.584E+00 0.170E+01 0.281E+01 0.123E+00 -.984E-04 0.393E-03 0.243E-05
-.183E+01 -.277E+02 -.184E+02 0.289E+01 0.311E+02 0.195E+02 -.410E+00 -.293E+01 -.979E+00 -.923E-05 -.545E-03 0.174E-04
0.104E+02 0.490E+01 -.242E+02 -.116E+02 -.371E+01 0.270E+02 0.122E+01 -.120E+01 -.281E+01 -.129E-03 0.444E-03 0.124E-04
0.188E+02 -.230E+02 -.196E+02 -.202E+02 0.255E+02 0.205E+02 0.158E+01 -.252E+01 -.859E+00 -.106E-03 -.373E-03 -.840E-05
-.277E+02 -.345E+02 -.386E+02 0.287E+02 0.377E+02 0.428E+02 -.685E+00 -.309E+01 -.415E+01 0.353E-03 -.549E-03 -.106E-03
0.239E+02 0.127E+01 0.539E+02 -.258E+02 -.180E+01 -.600E+02 0.186E+01 0.664E+00 0.638E+01 -.171E-03 -.296E-03 -.494E-03
-.193E+02 0.768E+01 0.338E+02 0.231E+02 -.917E+01 -.384E+02 -.380E+01 0.120E+01 0.514E+01 -.553E-04 -.531E-03 -.189E-03
-----------------------------------------------------------------------------------------------
0.514E+02 -.880E+02 -.265E+02 0.476E-12 0.108E-12 -.654E-12 -.514E+02 0.880E+02 0.265E+02 0.485E-03 -.235E-02 0.400E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85614 6.80681 9.13691 -0.125905 -0.130029 -0.058140
7.96654 5.95613 7.13980 -0.143790 -0.123390 0.049095
3.87077 4.38426 0.52132 -0.353790 0.259593 -0.233893
2.34346 7.62770 2.36028 0.018869 -0.172328 0.173077
7.02983 8.27581 0.34257 0.161641 -0.058765 -0.118052
5.65925 5.73451 7.25937 0.083616 0.035240 -0.000225
2.43298 1.21282 4.85061 0.074925 0.390469 -0.353031
5.61897 4.36332 2.99200 -0.297189 -0.504117 0.296578
5.41284 0.96515 9.48130 0.131513 0.013863 -0.043503
0.45081 5.04582 5.31074 0.056596 -0.142258 0.015845
4.49472 0.25220 6.89067 -0.103755 0.026548 0.305414
2.24167 2.34189 9.78660 -0.061984 0.268631 0.089416
9.97660 1.54885 8.75051 -0.217669 -0.105965 0.228046
8.64769 8.85651 4.03539 0.007218 -0.271653 0.067171
5.71432 1.39849 2.10361 0.314792 0.509284 0.094611
9.98046 6.98457 0.41813 -0.138152 0.086184 0.118544
8.85632 3.84727 7.30097 0.123400 0.051279 0.076262
6.08956 2.74307 7.24248 -0.014156 0.300471 0.122819
1.70613 0.65875 1.99537 0.040053 0.027992 0.005761
5.62807 8.10733 5.43855 -0.003189 -0.405489 0.008507
0.21607 9.85959 6.28942 -0.254975 0.093359 0.067311
4.98181 8.75910 2.61534 -0.335374 0.253826 0.034626
0.24723 7.29578 7.57327 0.038043 -0.125556 0.087230
8.50496 5.84483 2.95738 0.363727 -0.000031 -0.010547
9.05646 1.29684 1.62368 -0.364761 0.323772 -0.284139
6.39131 6.92661 9.79239 -0.101300 0.120996 0.007926
3.82434 5.87612 9.99990 0.007619 -0.248794 0.066821
5.26192 4.39881 1.37578 0.139666 0.000057 -0.198446
2.64266 0.61144 3.31777 -0.032556 -0.211738 0.119343
2.36109 0.99765 0.55455 0.308434 0.006628 -0.045023
3.60945 3.24684 9.48184 0.156116 -0.147568 0.176563
5.25203 4.13865 7.09402 -0.118717 0.000333 -0.040693
6.29298 8.23002 1.82479 0.024570 -0.102277 -0.078070
5.36981 6.55273 5.86588 0.092604 0.069235 0.051209
4.16812 0.57876 8.47207 0.052542 -0.155066 -0.262339
4.78459 1.37438 0.76133 -0.147547 -0.115601 0.292122
8.61334 7.45148 3.21463 -0.093647 0.079989 0.103273
6.18518 2.27534 8.80370 -0.010633 -0.049319 -0.183099
5.46086 1.50302 6.38204 -0.040446 -0.215123 -0.138153
0.54761 6.74869 9.08239 -0.117035 -0.004022 0.215113
1.41887 1.84431 8.45300 -0.169326 -0.154441 0.122513
0.98581 8.73393 7.27913 0.207794 0.071292 0.068915
8.75245 7.37772 7.52228 -0.177601 0.029271 0.086838
1.14513 7.37483 1.30455 -0.422989 -0.149720 -0.234853
7.57520 3.03619 6.62834 0.037913 -0.132776 -0.083576
9.26686 3.04338 8.67082 -0.040697 -0.011329 0.043837
6.99451 5.22161 3.21854 0.142983 0.057832 0.022072
4.72889 8.06565 4.06611 -0.120128 -0.143159 -0.172826
5.15421 8.91084 6.80456 -0.124489 0.190927 0.090786
9.91478 8.80147 5.10360 0.149903 0.083608 0.162151
3.58131 8.58084 1.77219 0.255093 -0.046636 -0.041565
5.34909 0.11914 3.02495 0.175869 0.251991 -0.009976
0.68170 6.21603 6.43928 -0.084639 -0.014569 -0.078452
10.08483 3.73595 6.19665 -0.022002 -0.007455 -0.028404
9.56642 5.19003 4.03735 0.011593 0.052751 0.044995
9.79045 0.94948 0.14510 -0.175402 -0.121065 -0.210716
6.63848 9.74746 9.45385 0.040690 0.103945 0.184303
8.92987 0.33335 3.20204 0.027582 -0.141162 0.096363
1.36949 3.67683 0.59089 0.051433 -0.063021 -0.067434
9.17402 0.40648 7.51876 0.121337 0.011103 -0.093318
7.21525 8.97988 5.19947 0.043591 -0.008470 -0.037839
7.32901 1.70504 1.38001 -0.143658 0.786559 0.296633
8.99088 5.58504 1.16392 0.002384 0.002991 0.103951
8.76267 8.22756 0.35030 0.270200 0.076045 0.030864
3.21732 0.07857 5.85201 0.028381 0.008820 -0.269410
1.92852 4.86999 4.54796 -0.238151 0.039635 -0.458629
4.33868 4.86224 4.01949 0.289099 0.200917 -0.505944
5.63776 2.67255 3.27388 -0.098060 -0.243960 -0.221494
0.85077 1.10329 5.48243 -0.157676 -0.186563 0.083933
3.22979 2.71590 4.65983 -0.089712 -0.218597 -0.167123
2.47840 4.07771 1.49125 0.045125 0.149047 -0.188610
3.19069 4.14186 4.49245 -0.239061 -0.335059 0.510050
9.16108 9.16259 0.18298 -0.097246 -0.145146 -0.039800
2.84478 9.28360 5.86926 -0.012531 0.190645 -0.098681
5.46692 2.34011 4.21894 0.268944 -0.002732 0.338971
7.19563 2.57630 0.72637 -0.042614 -0.192796 -0.650535
0.35935 1.97654 5.71695 0.110981 0.027790 -0.050121
2.24395 4.87654 2.07939 0.002416 0.118534 -0.143088
6.56667 9.30632 8.44994 -0.039228 -0.036652 -0.103143
8.07070 0.89941 3.61792 0.034229 -0.002868 -0.089914
1.03388 4.47842 10.06607 0.063353 -0.083183 0.098896
8.37111 0.96359 7.01951 0.001133 0.010808 0.041485
7.68540 8.87172 6.18894 -0.020690 -0.038278 -0.013713
9.42386 4.59540 1.02585 -0.018889 -0.060446 0.027917
7.58679 0.12852 9.44446 0.043614 0.152836 0.087814
9.76373 0.71959 3.81535 0.053738 -0.129100 -0.027069
0.51636 3.32220 1.17955 0.097807 0.075829 -0.092435
8.71746 9.72744 8.05815 0.083651 0.045268 -0.105085
4.20476 5.86907 4.07212 -0.031952 0.134892 0.133054
6.86161 10.02561 5.19060 -0.022228 -0.015654 -0.051428
8.04933 5.57767 0.59039 -0.093281 -0.040149 -0.003569
4.19609 8.12857 9.06644 0.047191 -0.001992 0.016186
8.01102 5.88496 5.64645 -0.005757 0.000603 0.027958
2.99324 6.33355 2.59848 -0.007744 -0.004060 0.006434
1.00226 9.53701 1.94062 -0.096160 -0.076370 -0.185171
9.34560 2.67204 2.03781 0.647868 0.417256 0.100388
1.80526 8.17905 3.61667 0.009026 -0.008411 0.056658
0.75738 1.75512 2.30016 0.108866 -0.087833 -0.018715
7.50369 2.32045 2.28572 0.218743 0.132663 0.092033
1.64888 4.76828 3.55955 -0.060079 0.139086 0.246628
3.85593 2.50464 3.85196 0.040085 -0.287954 0.494683
-----------------------------------------------------------------------------------
total drift: 0.001451 -0.002425 -0.024871
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1807716882 eV
energy without entropy= -657.2150257404 energy(sigma->0) = -657.19218971
d Force = 0.2424973E+00[ 0.501E-01, 0.435E+00] d Energy = 0.2444112E+00-0.191E-02
d Force = 0.6609180E+01[ 0.690E+01, 0.632E+01] d Ewald = 0.6608478E+01 0.702E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.244411 1 .order -0.242497 -0.434914 -0.050081
(g-gl).g = 0.748E+00 g.g = 0.772E+00 gl.gl = 0.833E+00
g(Force) = 0.772E+00 g(Stress)= 0.000E+00 ortho =-0.169E-02
gamma = 0.89770
trial = 0.56423
opt step = 0.63527 (harmonic = 0.63765) maximal distance =0.11249946
next E = -657.183928 (d E = -0.24757)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3932
total energy-change (2. order) :-0.2006924E-02 (-0.1176544E+00)
number of electron 385.9999960 magnetization
augmentation part 19.0015637 magnetization
free energy = -0.657182779228E+03 energy without entropy= -0.657216665266E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.1700840E-02 (-0.2377772E-02)
number of electron 385.9999960 magnetization
augmentation part 19.0028812 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9077
0.9077
free energy = -0.657184480069E+03 energy without entropy= -0.657218212866E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.3118833E-03 (-0.6957059E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0027913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3946
1.0490 1.7403
free energy = -0.657184168185E+03 energy without entropy= -0.657217747284E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1023943E-03 (-0.5051396E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0025242 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2992
1.9873 0.9552 0.9552
free energy = -0.657184065791E+03 energy without entropy= -0.657217489430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.2750054E-05 (-0.1261744E-04)
number of electron 385.9999960 magnetization
augmentation part 19.0025566 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2369
2.1884 1.0288 1.0288 0.7016
free energy = -0.657184068541E+03 energy without entropy= -0.657217410651E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 17( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) : 0.1041550E-05 (-0.2998310E-05)
number of electron 385.9999960 magnetization
augmentation part 19.0025566 magnetization
free energy = -0.657184067500E+03 energy without entropy= -0.657217400587E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8602 2 -85.5072 3 -86.4718 4 -85.9407 5 -86.3518
6 -85.9869 7 -85.9930 8 -86.4123 9 -86.4490 10 -86.6547
11 -86.5964 12 -86.2564 13 -86.7615 14 -85.9680 15 -86.0875
16 -86.3343 17 -86.4892 18 -86.9440 19 -85.7823 20 -86.4998
21 -86.3690 22 -86.8623 23 -86.8472 24 -86.6132 25 -85.6954
26 -72.5474 27 -72.5106 28 -72.7152 29 -72.3009 30 -72.3287
31 -72.4567 32 -72.8363 33 -72.8367 34 -72.5676 35 -72.6804
36 -72.5651 37 -72.5000 38 -72.6203 39 -73.0808 40 -72.5428
41 -72.6267 42 -72.6286 43 -72.6959 44 -72.6002 45 -72.8886
46 -72.7850 47 -72.8147 48 -72.8957 49 -72.7343 50 -72.2639
51 -72.7366 52 -72.7441 53 -72.7535 54 -72.7716 55 -72.5837
56 -72.9536 57 -50.0828 58 -50.0507 59 -50.5504 60 -50.2375
61 -50.0021 62 -49.5189 63 -50.0043 64 -64.7701 65 -64.7531
66 -64.5229 67 -64.6137 68 -64.7523 69 -64.7005 70 -64.4831
71 -64.9615 72 -29.1017 73 -35.6332 74 -35.9209 75 -35.8226
76 -34.0219 77 -35.4440 78 -35.6971 79 -34.3985 80 -34.3873
81 -33.5945 82 -34.4079 83 -34.2492 84 -34.0844 85 -34.4576
86 -34.0207 87 -33.8521 88 -34.4211 89 -35.2847 90 -34.3365
91 -34.1043 92 -32.5863 93 -32.6838 94 -32.6922 95 -32.8529
96 -32.3033 97 -32.4603 98 -33.0607 99 -34.5893 100 -35.7931
101 -35.3504
E-fermi : 2.6306 XC(G=0): -9.1451 alpha+bet :-10.1318
Fermi energy: 2.6306344025
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2573 2.00000
2 -18.0527 2.00000
3 -17.8765 2.00000
4 -17.7289 2.00000
5 -17.6236 2.00000
6 -17.5096 2.00000
7 -17.4602 2.00000
8 -17.3223 2.00000
9 -17.2178 2.00000
10 -17.1526 2.00000
11 -17.0748 2.00000
12 -17.0032 2.00000
13 -16.9624 2.00000
14 -16.9179 2.00000
15 -16.8346 2.00000
16 -16.7584 2.00000
17 -16.7497 2.00000
18 -16.6552 2.00000
19 -16.6045 2.00000
20 -16.5851 2.00000
21 -16.5457 2.00000
22 -16.4863 2.00000
23 -16.4563 2.00000
24 -16.4279 2.00000
25 -16.3834 2.00000
26 -16.3435 2.00000
27 -16.3109 2.00000
28 -16.2522 2.00000
29 -16.2332 2.00000
30 -16.2002 2.00000
31 -16.0718 2.00000
32 -14.0269 2.00000
33 -13.7561 2.00000
34 -13.3867 2.00000
35 -13.0916 2.00000
36 -12.8510 2.00000
37 -12.5475 2.00000
38 -12.4141 2.00000
39 -12.3731 2.00000
40 -10.3895 2.00000
41 -9.8757 2.00000
42 -9.7072 2.00000
43 -9.4381 2.00000
44 -9.2727 2.00000
45 -9.0145 2.00000
46 -8.3220 2.00000
47 -7.4808 2.00000
48 -7.3680 2.00000
49 -6.9609 2.00000
50 -6.9069 2.00000
51 -6.7649 2.00000
52 -6.6666 2.00000
53 -6.5397 2.00000
54 -6.4004 2.00000
55 -6.3419 2.00000
56 -6.1359 2.00000
57 -6.0621 2.00000
58 -5.9003 2.00000
59 -5.7711 2.00000
60 -5.5585 2.00000
61 -5.4824 2.00000
62 -5.3224 2.00000
63 -5.2674 2.00000
64 -5.1437 2.00000
65 -5.0891 2.00000
66 -4.9035 2.00000
67 -4.7935 2.00000
68 -4.7227 2.00000
69 -4.5830 2.00000
70 -4.5016 2.00000
71 -4.4720 2.00000
72 -4.4694 2.00000
73 -4.2985 2.00000
74 -4.1816 2.00000
75 -4.1393 2.00000
76 -4.0818 2.00000
77 -4.0013 2.00000
78 -3.9496 2.00000
79 -3.8732 2.00000
80 -3.8615 2.00000
81 -3.7551 2.00000
82 -3.7381 2.00000
83 -3.6729 2.00000
84 -3.6144 2.00000
85 -3.4963 2.00000
86 -3.4496 2.00000
87 -3.4126 2.00000
88 -3.3493 2.00000
89 -3.2700 2.00000
90 -3.2354 2.00000
91 -3.2097 2.00000
92 -3.1391 2.00000
93 -3.0488 2.00000
94 -3.0318 2.00000
95 -2.9351 2.00000
96 -2.8990 2.00000
97 -2.7954 2.00000
98 -2.7694 2.00000
99 -2.6853 2.00000
100 -2.6512 2.00000
101 -2.5952 2.00000
102 -2.5274 2.00000
103 -2.4229 2.00000
104 -2.3694 2.00000
105 -2.3455 2.00000
106 -2.2762 2.00000
107 -2.1712 2.00000
108 -2.1416 2.00000
109 -2.0721 2.00000
110 -2.0203 2.00000
111 -2.0028 2.00000
112 -1.9358 2.00000
113 -1.9079 2.00000
114 -1.8746 2.00000
115 -1.7532 2.00000
116 -1.7372 2.00000
117 -1.6966 2.00000
118 -1.6241 2.00000
119 -1.6066 2.00000
120 -1.5293 2.00000
121 -1.5038 2.00000
122 -1.4146 2.00000
123 -1.3819 2.00000
124 -1.3620 2.00000
125 -1.3096 2.00000
126 -1.2549 2.00000
127 -1.2181 2.00000
128 -1.2088 2.00000
129 -1.1614 2.00000
130 -1.1419 2.00000
131 -1.0449 2.00000
132 -0.9905 2.00000
133 -0.9548 2.00000
134 -0.8816 2.00000
135 -0.8759 2.00000
136 -0.8388 2.00000
137 -0.8114 2.00000
138 -0.8052 2.00000
139 -0.7267 2.00000
140 -0.7196 2.00000
141 -0.6446 2.00000
142 -0.6039 2.00000
143 -0.5854 2.00000
144 -0.5137 2.00000
145 -0.5028 2.00000
146 -0.4919 2.00000
147 -0.4430 2.00000
148 -0.4212 2.00000
149 -0.3813 2.00000
150 -0.3515 2.00000
151 -0.3405 2.00000
152 -0.3248 2.00000
153 -0.2368 2.00000
154 -0.1986 2.00000
155 -0.1627 2.00000
156 -0.1252 2.00000
157 -0.0761 2.00000
158 -0.0367 2.00000
159 -0.0023 2.00000
160 0.0655 2.00000
161 0.0866 2.00000
162 0.1345 2.00000
163 0.1835 2.00000
164 0.2096 2.00000
165 0.2797 2.00000
166 0.3113 2.00000
167 0.3458 2.00000
168 0.4100 2.00000
169 0.4166 2.00000
170 0.4643 2.00000
171 0.4863 2.00000
172 0.5502 2.00000
173 0.6100 2.00000
174 0.6522 2.00000
175 0.7059 2.00000
176 0.7259 2.00000
177 0.7805 2.00000
178 0.8477 2.00000
179 0.9609 2.00000
180 0.9968 2.00000
181 1.0896 2.00000
182 1.2448 2.00000
183 1.3090 2.00000
184 1.3541 2.00000
185 1.5232 2.00000
186 1.6946 2.00000
187 1.8161 2.00000
188 1.8796 2.00000
189 2.0229 2.00015
190 2.1287 2.00222
191 2.2833 2.03395
192 2.4566 2.01171
193 2.4826 1.94635
194 6.3744 -0.00000
195 6.7172 -0.00000
196 7.0018 -0.00000
197 7.0612 -0.00000
198 7.3664 -0.00000
199 7.7021 -0.00000
200 7.7333 -0.00000
201 7.8677 -0.00000
202 7.9903 0.00000
203 8.0789 0.00000
204 8.1458 0.00000
205 8.2666 0.00000
206 8.3244 0.00000
207 8.3719 0.00000
208 8.4020 0.00000
209 8.4772 0.00000
210 8.6070 0.00000
211 8.6631 0.00000
212 8.7790 0.00000
213 8.8386 0.00000
214 8.8976 0.00000
215 8.9258 0.00000
216 9.0427 0.00000
217 9.0634 0.00000
218 9.1697 0.00000
219 9.2044 0.00000
220 9.2869 0.00000
221 9.3353 0.00000
222 9.3892 0.00000
223 9.4672 0.00000
224 9.5273 0.00000
225 9.6235 0.00000
226 9.6524 0.00000
227 9.6779 0.00000
228 9.7466 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4309.79573 -4132.83273 -3661.45063 547.60571 -223.87001 192.47073
Hartree 2543.87641 2591.45416 2920.48226 71.23424 -117.03852 75.30821
E(xc) -1667.68421 -1667.84092 -1668.21713 0.50203 -0.37178 0.48822
Local -3547.31188 -3722.96203 -4520.38974 -563.36884 337.02302 -238.42812
n-local -135.30277 -122.79523 -124.91291 20.17462 -1.49244 -5.90152
augment 95.21413 92.17956 90.55337 -4.23248 -0.11983 -0.60065
Kinetic 6556.76451 6478.21654 6477.21694 -88.66957 6.47676 -17.00186
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 28.2315333 7.8904419 5.7532476 -16.7542991 0.6072025 6.3349996
in kB 43.1284573 12.0539889 8.7890619 -25.5950346 0.9276049 9.6777867
external PRESSURE = 21.3238360 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.462E+02 -.214E+02 -.894E+02 -.482E+02 0.229E+02 0.101E+03 0.182E+01 -.179E+01 -.119E+02 0.151E-02 -.308E-02 -.427E-02
0.499E+02 -.331E+02 -.956E+02 -.422E+02 0.179E+02 0.106E+03 -.769E+01 0.152E+02 -.107E+02 0.902E-03 -.598E-03 -.459E-02
0.233E+02 -.252E+02 -.562E+02 -.235E+02 0.249E+02 0.563E+02 -.715E-01 -.180E-01 0.379E+00 0.197E-02 -.496E-03 -.813E-03
-.285E+02 -.431E+02 0.766E+01 0.311E+02 0.492E+02 -.879E+01 -.274E+01 -.620E+01 0.110E+01 -.311E-03 0.748E-03 -.849E-04
0.275E+02 0.723E+02 -.303E+01 -.299E+02 -.787E+02 0.308E+01 0.247E+01 0.653E+01 -.145E+00 -.179E-03 0.538E-03 0.300E-03
-.111E+02 0.142E+02 -.595E+02 0.102E+02 -.167E+02 0.668E+02 0.115E+01 0.246E+01 -.684E+01 0.112E-02 -.108E-02 -.370E-03
-.155E+02 -.478E+02 0.226E+02 0.149E+02 0.520E+02 -.265E+02 0.603E+00 -.433E+01 0.324E+01 0.397E-03 0.514E-04 0.512E-03
0.289E+02 -.440E+02 0.136E+01 -.320E+02 0.500E+02 0.113E+00 0.327E+01 -.592E+01 -.153E+01 -.593E-03 -.142E-02 0.365E-03
0.258E+02 -.499E+02 -.354E+02 -.274E+02 0.556E+02 0.393E+02 0.153E+01 -.556E+01 -.407E+01 0.993E-04 -.346E-03 -.153E-02
-.615E+01 0.230E+02 0.368E+02 0.575E+01 -.252E+02 -.418E+02 0.357E+00 0.219E+01 0.494E+01 0.238E-03 0.454E-03 -.509E-04
0.213E+02 -.331E+02 -.248E+02 -.252E+02 0.358E+02 0.267E+02 0.395E+01 -.263E+01 -.201E+01 0.334E-04 -.187E-03 0.969E-04
0.212E+02 -.373E+02 0.328E+02 -.228E+02 0.411E+02 -.361E+02 0.168E+01 -.387E+01 0.342E+01 -.119E-03 -.329E-03 0.478E-04
0.285E+02 -.124E+02 0.270E+02 -.326E+02 0.151E+02 -.295E+02 0.402E+01 -.274E+01 0.251E+01 0.261E-04 -.598E-03 0.151E-03
-.135E+02 -.489E+00 -.369E+02 0.158E+02 -.886E-01 0.417E+02 -.236E+01 0.536E+00 -.484E+01 -.370E-04 0.723E-03 -.103E-03
-.844E+01 0.396E+02 0.550E+01 0.106E+02 -.448E+02 -.625E+01 -.221E+01 0.508E+01 0.780E+00 -.542E-03 -.357E-03 -.141E-03
-.377E+02 -.163E+02 0.347E+01 0.425E+02 0.192E+02 -.345E+01 -.474E+01 -.275E+01 0.792E-01 0.190E-03 -.125E-03 -.262E-03
-.212E+02 -.278E+02 -.141E+02 0.253E+02 0.296E+02 0.171E+02 -.403E+01 -.194E+01 -.301E+01 -.330E-03 -.453E-03 0.235E-04
0.449E+02 0.183E+01 -.305E+02 -.491E+02 -.360E+01 0.334E+02 0.431E+01 0.186E+01 -.300E+01 -.503E-03 -.762E-03 -.404E-03
0.185E+02 0.279E+02 -.178E+02 -.207E+02 -.321E+02 0.203E+02 0.232E+01 0.423E+01 -.266E+01 -.610E-04 0.608E-03 -.697E-04
0.181E+02 -.579E+02 -.742E+01 -.191E+02 0.654E+02 0.808E+01 0.942E+00 -.730E+01 -.514E+00 0.816E-03 0.687E-03 -.476E-03
-.213E+01 -.470E+02 0.981E+00 0.473E+00 0.521E+02 -.108E+01 0.164E+01 -.505E+01 0.404E-01 0.162E-03 0.564E-04 0.113E-03
0.297E+02 0.190E+02 0.282E+02 -.344E+02 -.192E+02 -.310E+02 0.459E+01 0.135E+00 0.281E+01 -.149E-03 -.926E-04 0.216E-03
0.272E+02 -.739E+01 0.668E+01 -.287E+02 0.103E+02 -.684E+01 0.153E+01 -.289E+01 0.172E+00 0.178E-03 0.735E-03 -.537E-04
0.698E+01 0.462E+01 0.130E+02 -.699E+01 -.477E+01 -.159E+02 0.391E-02 0.159E+00 0.294E+01 -.190E-03 0.429E-03 0.242E-03
0.948E+00 0.872E+01 -.725E+01 0.534E+00 -.115E+02 0.785E+01 -.149E+01 0.275E+01 -.591E+00 0.232E-03 0.760E-03 -.936E-03
0.177E+02 0.171E+02 -.873E+00 -.195E+02 -.200E+02 0.560E+00 0.170E+01 0.281E+01 0.121E+00 -.405E-03 0.414E-03 0.543E-04
-.191E+01 -.278E+02 -.184E+02 0.299E+01 0.311E+02 0.195E+02 -.407E+00 -.294E+01 -.966E+00 -.112E-02 -.936E-03 -.405E-03
0.104E+02 0.490E+01 -.242E+02 -.116E+02 -.371E+01 0.271E+02 0.122E+01 -.120E+01 -.281E+01 -.465E-03 0.111E-02 -.723E-04
0.187E+02 -.230E+02 -.196E+02 -.201E+02 0.255E+02 0.205E+02 0.158E+01 -.252E+01 -.859E+00 -.804E-03 -.893E-03 -.534E-03
-.277E+02 -.345E+02 -.385E+02 0.286E+02 0.378E+02 0.427E+02 -.679E+00 -.312E+01 -.415E+01 0.651E-03 -.390E-03 -.792E-03
0.239E+02 0.120E+01 0.537E+02 -.258E+02 -.170E+01 -.597E+02 0.184E+01 0.652E+00 0.634E+01 -.508E-03 -.131E-03 -.192E-02
-.195E+02 0.788E+01 0.333E+02 0.234E+02 -.937E+01 -.379E+02 -.384E+01 0.121E+01 0.508E+01 0.949E-03 -.107E-02 -.989E-03
-----------------------------------------------------------------------------------------------
0.513E+02 -.876E+02 -.260E+02 0.817E-13 0.284E-13 0.355E-13 -.513E+02 0.876E+02 0.260E+02 -.326E-02 -.181E-01 0.676E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85667 6.80714 9.13637 -0.139418 -0.148495 -0.053408
7.96612 5.95543 7.14029 -0.158055 -0.128200 0.048332
3.87191 4.38256 0.52089 -0.383787 0.335835 -0.261660
2.34217 7.62685 2.36065 0.070005 -0.157240 0.173801
7.03004 8.27642 0.34183 0.130954 -0.082713 -0.093809
5.65800 5.73311 7.25894 0.102751 0.063889 -0.006056
2.43217 1.21149 4.84926 0.133130 0.476030 -0.395938
5.61878 4.36641 2.98909 -0.363068 -0.628233 0.421669
5.41147 0.96521 9.48102 0.190080 -0.002591 -0.111781
0.45070 5.04640 5.31196 0.059990 -0.153428 0.003935
4.49500 0.25181 6.88971 -0.099938 0.006693 0.357676
2.24158 2.34175 9.78580 -0.067956 0.298607 0.103173
9.97689 1.54723 8.74927 -0.240481 -0.068577 0.278287
8.64835 8.85504 4.03630 -0.013845 -0.265447 0.049400
5.71504 1.39676 2.10450 0.356133 0.567292 0.151145
9.98001 6.98425 0.41903 -0.160932 0.093643 0.114097
8.85555 3.84650 7.30152 0.147386 0.078078 0.078706
6.08958 2.74164 7.24199 -0.015274 0.373793 0.128337
1.70569 0.65795 1.99397 0.042994 0.039393 0.026762
5.62843 8.10759 5.43836 -0.027968 -0.476469 -0.009275
0.21664 9.85965 6.28952 -0.246525 0.091720 0.073107
4.98214 8.75873 2.61495 -0.436432 0.188591 0.039492
0.24610 7.29667 7.57442 0.031018 -0.146410 0.085810
8.50312 5.84439 2.95828 0.415599 -0.016060 -0.027930
9.05623 1.29506 1.62545 -0.322911 0.358165 -0.327951
6.39209 6.92666 9.79211 -0.110762 0.127113 0.010766
3.82387 5.87611 9.99882 0.024400 -0.288102 0.087455
5.26295 4.39831 1.37464 0.145538 0.002700 -0.223760
2.64213 0.60728 3.31709 -0.047622 -0.199180 0.127791
2.36220 0.99863 0.55403 0.309962 -0.010781 -0.032357
3.61024 3.24585 9.48224 0.158031 -0.164365 0.164445
5.25159 4.13789 7.09330 -0.116530 -0.034502 -0.039889
6.29289 8.23127 1.82486 0.050136 -0.114278 -0.105131
5.36940 6.55208 5.86545 0.104251 0.088127 0.053868
4.16688 0.57832 8.47259 0.063014 -0.164650 -0.308952
4.78871 1.37323 0.76034 -0.199235 -0.101398 0.361723
8.61278 7.45055 3.21404 -0.095331 0.114683 0.121158
6.18477 2.27585 8.80308 -0.018112 -0.080573 -0.157263
5.46053 1.50307 6.38239 -0.047055 -0.247436 -0.161224
0.54617 6.74878 9.08274 -0.112278 -0.002920 0.241837
1.41841 1.84500 8.45268 -0.160098 -0.167220 0.114829
0.98592 8.73344 7.28024 0.203092 0.109871 0.053512
8.75158 7.37713 7.52329 -0.183156 0.044100 0.084975
1.14479 7.37433 1.30534 -0.455631 -0.156088 -0.257112
7.57514 3.03652 6.62885 0.019225 -0.156500 -0.098374
9.26726 3.04277 8.67060 -0.037152 -0.037514 0.054545
6.99442 5.21983 3.21952 0.157520 0.086804 0.018841
4.72832 8.06380 4.06625 -0.109013 -0.121142 -0.204945
5.15407 8.90901 6.80389 -0.148159 0.254407 0.121669
9.91495 8.80132 5.10429 0.157449 0.079784 0.164779
3.57980 8.57981 1.77028 0.304402 -0.042409 -0.002113
5.34667 0.11726 3.02680 0.206979 0.340062 -0.034437
0.68036 6.21687 6.44110 -0.077077 -0.038827 -0.108220
10.08461 3.73568 6.19773 -0.015640 0.004202 -0.042962
9.56580 5.19038 4.03768 0.026117 0.049161 0.063359
9.78893 0.94754 0.14481 -0.172539 -0.117257 -0.220066
6.63826 9.74755 9.45519 0.031468 0.146082 0.172192
8.93115 0.33176 3.20239 0.018369 -0.141608 0.108070
1.37006 3.67760 0.59094 0.039718 -0.068716 -0.078042
9.17381 0.40641 7.51807 0.145702 0.004262 -0.096403
7.21469 8.97951 5.19921 0.067997 -0.001579 -0.048243
7.33219 1.71349 1.38515 -0.238448 0.728800 0.304407
8.99018 5.58452 1.16449 0.009236 0.009098 0.114567
8.76093 8.22798 0.35082 0.340293 0.067494 0.029475
3.21783 0.07957 5.85161 0.004307 -0.041832 -0.274251
1.92925 4.86984 4.54966 -0.315390 0.068517 -0.524961
4.33844 4.86413 4.02048 0.352099 0.135282 -0.573863
5.63573 2.67286 3.27601 -0.075857 -0.195992 -0.404803
0.85229 1.10452 5.48334 -0.202722 -0.237077 0.102029
3.22797 2.71716 4.65570 -0.090965 -0.298034 -0.156464
2.47904 4.07944 1.49095 0.037833 0.122514 -0.206217
3.19050 4.14267 4.49056 -0.230534 -0.360176 0.523021
9.16114 9.16238 0.18217 -0.105772 -0.152007 -0.036225
2.84435 9.28405 5.86890 0.003735 0.217286 -0.098513
5.46973 2.33814 4.21795 0.252561 -0.021623 0.457470
7.19553 2.57791 0.72471 -0.036431 -0.178815 -0.656285
0.35836 1.97597 5.71788 0.114020 0.046646 -0.053425
2.24462 4.87924 2.07699 0.000341 0.132644 -0.128856
6.56643 9.30760 8.45138 -0.040307 -0.049542 -0.120593
8.07163 0.89921 3.61602 0.037888 -0.009443 -0.081249
1.03343 4.47894 10.06523 0.072474 -0.095439 0.111257
8.37098 0.96322 7.02030 -0.015176 0.026196 0.025360
7.68513 8.87159 6.18829 -0.019553 -0.040701 -0.003189
9.42379 4.59523 1.02592 -0.020985 -0.061714 0.029955
7.58658 0.12875 9.44400 0.042970 0.155599 0.094781
9.76509 0.71850 3.81560 0.047738 -0.129441 -0.031020
0.51624 3.32213 1.17932 0.114138 0.082961 -0.098277
8.71762 9.72870 8.05839 0.075610 0.022431 -0.097556
4.20562 5.86960 4.07163 -0.049463 0.200133 0.147519
6.86111 10.02516 5.19062 -0.019132 -0.011888 -0.055244
8.04920 5.57758 0.59075 -0.102258 -0.041700 -0.011825
4.19504 8.12820 9.06740 0.052570 0.001238 0.014264
8.01089 5.88504 5.64668 -0.004360 0.000936 0.031840
2.99371 6.33352 2.59783 -0.011368 -0.007456 0.011125
1.00172 9.53626 1.93966 -0.097421 -0.074281 -0.191349
9.34689 2.67105 2.03518 0.668624 0.417293 0.111157
1.80563 8.17897 3.61676 0.002711 -0.007394 0.065026
0.75684 1.75539 2.30026 0.127958 -0.104819 -0.023564
7.50503 2.33303 2.28796 0.219456 0.120235 0.083174
1.64944 4.76919 3.55910 -0.047751 0.146144 0.317270
3.86313 2.50323 3.85497 0.015902 -0.274253 0.501792
-----------------------------------------------------------------------------------
total drift: 0.003342 -0.000016 -0.027616
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.1840674995 eV
energy without entropy= -657.2174005873 energy(sigma->0) = -657.19517853
d Force = 0.3266951E-02[ 0.228E-03, 0.631E-02] d Energy = 0.3295811E-02-0.289E-04
d Force = 0.8731690E+00[ 0.878E+00, 0.869E+00] d Ewald = 0.8731755E+00-0.648E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1591887E+00 (-0.5097339E+01)
number of electron 385.9999911 magnetization
augmentation part 18.9987365 magnetization
free energy = -0.657343257217E+03 energy without entropy= -0.657383467218E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.6872567E-01 (-0.9748934E-01)
number of electron 385.9999911 magnetization
augmentation part 19.0037253 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8866
0.8866
free energy = -0.657411982885E+03 energy without entropy= -0.657452741948E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.1262315E-01 (-0.2734697E-02)
number of electron 385.9999911 magnetization
augmentation part 19.0040901 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2597
0.9907 1.5287
free energy = -0.657399359734E+03 energy without entropy= -0.657444464661E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.4539015E-02 (-0.1823834E-02)
number of electron 385.9999911 magnetization
augmentation part 18.9963146 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2024
2.0449 0.9812 0.5811
free energy = -0.657394820719E+03 energy without entropy= -0.657441121495E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) : 0.1120584E-02 (-0.6672291E-03)
number of electron 385.9999911 magnetization
augmentation part 18.9990334 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1360
2.1332 0.9267 0.9267 0.5574
free energy = -0.657393700136E+03 energy without entropy= -0.657444138291E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4736
total energy-change (2. order) : 0.5789275E-03 (-0.2087520E-03)
number of electron 385.9999911 magnetization
augmentation part 18.9992783 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1541
2.2874 1.0825 1.0825 0.7688 0.5491
free energy = -0.657393121208E+03 energy without entropy= -0.657444640484E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) : 0.4570279E-03 (-0.7102847E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9993258 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2214
2.4460 1.2535 1.2535 0.9089 0.9089 0.5576
free energy = -0.657392664180E+03 energy without entropy= -0.657444269193E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5096
total energy-change (2. order) : 0.1408595E-03 (-0.4128691E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9993487 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
2.4227 1.3860 1.3860 1.0441 1.0441 0.5739 0.7622
free energy = -0.657392523321E+03 energy without entropy= -0.657443975777E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4784
total energy-change (2. order) :-0.2391589E-05 (-0.2658968E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9994037 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
2.4522 1.4557 1.4557 1.0280 1.0280 0.7710 0.5854 0.5168
free energy = -0.657392525712E+03 energy without entropy= -0.657444091103E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) : 0.2269619E-04 (-0.5856979E-05)
number of electron 385.9999911 magnetization
augmentation part 18.9994058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2048
2.6153 1.5812 1.1707 1.1707 1.2790 0.8912 0.8912 0.5826 0.6617
free energy = -0.657392503016E+03 energy without entropy= -0.657444010486E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 18( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3448
total energy-change (2. order) : 0.7607028E-05 (-0.2875287E-05)
number of electron 385.9999911 magnetization
augmentation part 18.9994058 magnetization
free energy = -0.657392495409E+03 energy without entropy= -0.657443877843E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9477 2 -85.5772 3 -86.4714 4 -85.9994 5 -86.3257
6 -86.0936 7 -85.9112 8 -86.3826 9 -86.4862 10 -86.7093
11 -86.4784 12 -86.2683 13 -86.7496 14 -85.9454 15 -86.0572
16 -86.2819 17 -86.5259 18 -86.9748 19 -85.7636 20 -86.4958
21 -86.2860 22 -86.8138 23 -86.8445 24 -86.5747 25 -85.7004
26 -72.5745 27 -72.5884 28 -72.6569 29 -72.2545 30 -72.3050
31 -72.5212 32 -72.9323 33 -72.7186 34 -72.6613 35 -72.6970
36 -72.5503 37 -72.5263 38 -72.6975 39 -73.0313 40 -72.5313
41 -72.6067 42 -72.5454 43 -72.6916 44 -72.6085 45 -72.9163
46 -72.7935 47 -72.7238 48 -72.8363 49 -72.6528 50 -72.2455
51 -72.7061 52 -72.6911 53 -72.7832 54 -72.8080 55 -72.5930
56 -72.9773 57 -50.1059 58 -50.0242 59 -50.5914 60 -50.2178
61 -49.9847 62 -49.5121 63 -49.9855 64 -64.7629 65 -64.5027
66 -64.6012 67 -64.6087 68 -64.7647 69 -64.5197 70 -64.5717
71 -65.0185 72 -29.1884 73 -35.7132 74 -35.7429 75 -35.8331
76 -34.0602 77 -35.3207 78 -35.7509 79 -34.3838 80 -34.3601
81 -33.6481 82 -34.4337 83 -34.2429 84 -34.0670 85 -34.4982
86 -33.9624 87 -33.8813 88 -34.4562 89 -35.3219 90 -34.3068
91 -34.0716 92 -32.6245 93 -32.7228 94 -32.7905 95 -32.8043
96 -32.2316 97 -32.5266 98 -33.0219 99 -34.5969 100 -35.9777
101 -35.4316
E-fermi : 2.5376 XC(G=0): -9.1450 alpha+bet :-10.1318
Fermi energy: 2.5376148137
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2593 2.00000
2 -17.9896 2.00000
3 -17.8695 2.00000
4 -17.7185 2.00000
5 -17.6316 2.00000
6 -17.4879 2.00000
7 -17.4477 2.00000
8 -17.3394 2.00000
9 -17.2000 2.00000
10 -17.1640 2.00000
11 -17.0496 2.00000
12 -16.9825 2.00000
13 -16.9547 2.00000
14 -16.8966 2.00000
15 -16.8074 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4331.90867 -4104.09004 -3673.48927 539.79707 -209.07951 177.45112
Hartree 2533.85395 2604.19676 2914.24262 70.18754 -109.20341 68.30970
E(xc) -1667.66573 -1667.85193 -1668.23120 0.51227 -0.39491 0.49965
Local -3515.94798 -3762.76129 -4503.14315 -555.67771 314.77092 -216.80742
n-local -135.80925 -122.12504 -125.25678 19.73594 -1.03277 -6.40933
augment 95.06198 92.03754 90.52689 -4.22833 -0.15134 -0.55855
Kinetic 6556.87375 6476.84564 6478.75088 -88.09916 6.85558 -17.18988
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.9291319 8.7227202 5.8710662 -17.7723865 1.7645664 5.2952819
in kB 41.1388183 13.3254351 8.9690498 -27.1503360 2.6956745 8.0894415
external PRESSURE = 21.1444344 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.238E+02 0.101E+01 0.549E+02 -.259E+02 -.154E+01 -.618E+02 0.191E+01 0.639E+00 0.666E+01 -.528E-03 0.655E-04 -.987E-03
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-----------------------------------------------------------------------------------------------
0.515E+02 -.880E+02 -.235E+02 -.178E-12 -.394E-12 -.291E-12 -.515E+02 0.880E+02 0.235E+02 -.225E-04 0.167E-01 -.141E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85562 6.80475 9.13198 -0.125787 -0.071535 0.147670
7.95942 5.94811 7.14430 0.005310 0.053381 0.034866
3.86728 4.38284 0.51130 0.132611 0.207467 0.042771
2.33721 7.61790 2.36746 -0.008428 0.080627 -0.243926
7.03481 8.27742 0.33525 -0.037418 -0.067470 0.256661
5.65415 5.72739 7.25651 0.068854 0.046128 -0.072207
2.43159 1.21765 4.83100 -0.141440 -0.165774 0.161075
5.60761 4.36546 2.98526 0.109409 -0.528130 0.218175
5.40943 0.96546 9.47642 0.041181 -0.049953 -0.047699
0.45179 5.04527 5.31862 -0.111463 -0.079193 -0.045711
4.49372 0.24990 6.89459 -0.412010 -0.155548 -0.266717
2.23918 2.34935 9.78442 -0.080916 -0.016762 0.023453
9.97169 1.53665 8.75037 -0.145399 0.095721 0.164755
8.65151 8.83979 4.04255 0.000797 0.104845 0.106799
5.72879 1.40329 2.11350 0.110580 0.214338 0.100785
9.97310 6.98516 0.42703 -0.380419 -0.032918 -0.035604
8.85554 3.84454 7.30664 0.116668 -0.020331 0.043073
6.08925 2.74437 7.24295 -0.074247 0.035233 -0.239708
1.70454 0.65481 1.98721 0.116023 -0.009710 0.023137
5.62954 8.09565 5.43703 -0.175277 0.066094 -0.114181
0.21278 9.86253 6.29213 0.156316 0.102407 0.061619
4.97173 8.76206 2.61394 -0.087447 0.034518 -0.014243
0.24093 7.29737 7.58298 0.017053 0.066680 0.080359
8.50485 5.84158 2.96234 0.205908 -0.072827 -0.098718
9.04597 1.29551 1.62577 0.037498 0.385918 -0.198488
6.39320 6.93045 9.79087 -0.242408 0.011078 -0.141378
3.82207 5.86800 9.99547 0.094010 0.009669 -0.147202
5.27256 4.39573 1.36234 -0.090518 -0.022379 -0.209194
2.63798 0.57942 3.31707 -0.120246 -0.117261 -0.096794
2.37679 1.00354 0.55030 0.159116 0.012561 0.077501
3.61885 3.23601 9.48898 0.105030 -0.179505 0.011693
5.24596 4.13286 7.08831 -0.159643 0.098693 -0.042259
6.29378 8.23478 1.82229 -0.086883 -0.020634 -0.093312
5.37008 6.55104 5.86463 0.084546 -0.233653 0.209935
4.16200 0.57134 8.46677 0.189166 -0.035645 0.120130
4.80523 1.36428 0.76512 -0.122711 -0.097229 0.325921
8.60717 7.44878 3.21428 -0.042324 -0.043238 0.066976
6.18208 2.27632 8.79539 -0.013065 -0.162898 0.093977
5.45743 1.49641 6.37979 0.152244 0.103455 -0.024069
0.53530 6.74923 9.09137 -0.075092 -0.044493 0.138508
1.41148 1.84401 8.45416 -0.078556 -0.116514 0.219941
0.99218 8.73389 7.28772 -0.017112 0.058961 0.035964
8.74183 7.37524 7.53110 -0.174765 -0.050884 0.059438
1.13026 7.36725 1.30236 0.161291 -0.021448 0.262158
7.57535 3.03393 6.62885 0.018634 -0.101936 -0.074110
9.26835 3.03847 8.67092 -0.069886 -0.064188 0.106519
6.99830 5.21269 3.22533 -0.022126 -0.027019 -0.023453
4.72218 8.05049 4.06129 -0.002853 -0.073669 -0.133672
5.14919 8.90633 6.80368 -0.010405 0.061014 0.050379
9.92030 8.80276 5.11256 -0.000615 -0.104555 -0.003456
3.58021 8.57309 1.76001 0.022103 -0.180695 0.076385
5.33947 0.11672 3.03573 0.339766 0.557679 -0.195177
0.67105 6.22030 6.44783 -0.027947 -0.193777 -0.222298
10.08297 3.73435 6.20234 0.024405 0.096812 -0.072770
9.56320 5.19362 4.04126 0.212405 -0.010332 0.251104
9.77599 0.93390 0.13711 -0.259375 -0.084899 0.023719
6.63795 9.75206 9.46720 0.061173 0.163836 -0.180170
8.93848 0.31925 3.20732 -0.060152 0.004050 -0.156710
1.37421 3.67982 0.58900 -0.010744 0.027120 -0.048777
9.17675 0.40613 7.51170 0.026279 0.050973 0.047695
7.21359 8.97749 5.19650 0.022618 -0.079226 -0.017343
7.34258 1.77911 1.42122 -0.405970 0.189401 -0.125107
8.98671 5.58202 1.17076 -0.009876 -0.002135 -0.014535
8.76109 8.23211 0.35444 0.208248 -0.220509 0.054650
3.22068 0.08379 5.84186 0.215117 0.177002 -0.206114
1.92435 4.87095 4.54413 -0.089561 0.061010 0.077206
4.34700 4.87803 4.00978 -0.459168 -0.440826 -0.113925
5.62274 2.66902 3.27614 -0.190405 0.006114 0.009977
0.85480 1.10454 5.49106 -0.149437 -0.125078 -0.023413
3.21570 2.71557 4.62922 -0.084873 -0.019103 0.110944
2.48355 4.09211 1.48359 -0.163903 0.059723 -0.128193
3.18304 4.13692 4.49499 0.287707 0.069087 0.031991
9.15852 9.15701 0.17684 0.031249 0.134735 -0.077849
2.84212 9.29255 5.86424 -0.026664 0.163412 -0.117819
5.49183 2.32695 4.22539 0.303512 0.053003 0.304839
7.19398 2.58154 0.69748 -0.015459 -0.021357 -0.562622
0.35624 1.97423 5.72134 0.126358 0.000537 -0.071112
2.24822 4.89742 2.06054 -0.012920 0.129996 -0.086969
6.56403 9.31309 8.45572 -0.013227 0.018379 0.034175
8.07771 0.89788 3.60358 0.047347 -0.057065 0.007067
1.03304 4.47905 10.06382 0.066139 -0.079934 0.088055
8.36986 0.96195 7.02525 -0.056804 0.069714 -0.045490
7.68313 8.86976 6.18472 -0.014775 -0.041024 0.050085
9.42287 4.59257 1.02715 -0.045937 -0.004743 0.043455
7.58665 0.13429 9.44422 0.035961 0.149839 0.112286
9.77370 0.70905 3.81606 0.037605 -0.110660 -0.028411
0.51881 3.32402 1.17536 0.128355 0.073676 -0.071073
8.72056 9.73612 8.05695 0.022544 -0.095208 -0.056401
4.20885 5.87800 4.07309 -0.035672 0.350703 0.144424
6.85794 10.02242 5.18913 -0.012668 -0.031682 -0.075848
8.04564 5.57591 0.59233 -0.052219 -0.053748 0.057100
4.19085 8.12623 9.07295 0.061963 -0.035879 -0.013312
8.01004 5.88549 5.64881 -0.023713 -0.011487 0.065896
2.99589 6.33314 2.59471 -0.007118 -0.098627 0.029500
0.99607 9.53016 1.92918 -0.045528 0.004812 -0.215446
9.37245 2.67742 2.02421 0.669781 0.221765 0.085015
1.80770 8.17834 3.61904 -0.031849 -0.010490 0.092372
0.75749 1.75393 2.30018 0.203563 -0.139046 -0.040763
7.51832 2.40376 2.30227 0.259326 0.371401 0.221810
1.65111 4.77817 3.56556 -0.192018 0.100618 -0.201486
3.90211 2.48802 3.88507 0.111673 -0.219354 0.271250
-----------------------------------------------------------------------------------
total drift: -0.004056 0.001300 -0.022915
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.3924954091 eV
energy without entropy= -657.4438778430 energy(sigma->0) = -657.40962289
d Force = 0.2091145E+00[ 0.101E+00, 0.317E+00] d Energy = 0.2084279E+00 0.687E-03
d Force = 0.5411140E+01[ 0.572E+01, 0.510E+01] d Ewald = 0.5408895E+01 0.225E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.208428 1 .order -0.209115 -0.316886 -0.101343
(g-gl).g = 0.508E+00 g.g = 0.546E+00 gl.gl = 0.772E+00
g(Force) = 0.546E+00 g(Stress)= 0.000E+00 ortho = 0.322E-02
gamma = 0.65772
trial = 0.57843
opt step = 0.85834 (harmonic = 0.85040) maximal distance =0.10495365
next E = -657.416937 (d E = -0.23287)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1319733E-01 (-0.1196108E+01)
number of electron 385.9999912 magnetization
augmentation part 18.9958235 magnetization
free energy = -0.657405700350E+03 energy without entropy= -0.657457449392E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.1614302E-01 (-0.2293046E-01)
number of electron 385.9999911 magnetization
augmentation part 18.9971746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8652
0.8652
free energy = -0.657421843366E+03 energy without entropy= -0.657473612443E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4712
total energy-change (2. order) : 0.2910955E-02 (-0.7569501E-03)
number of electron 385.9999911 magnetization
augmentation part 18.9984029 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0536
0.9395 1.1677
free energy = -0.657418932411E+03 energy without entropy= -0.657470883550E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.1027491E-02 (-0.4380753E-03)
number of electron 385.9999911 magnetization
augmentation part 18.9957556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1812
1.9995 0.9891 0.5549
free energy = -0.657417904920E+03 energy without entropy= -0.657469312445E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1432777E-03 (-0.1676046E-03)
number of electron 385.9999911 magnetization
augmentation part 18.9965345 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1861
2.1302 1.0350 1.0350 0.5441
free energy = -0.657417761642E+03 energy without entropy= -0.657469400702E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.2589448E-05 (-0.3653602E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9965287 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1948
2.3322 1.1945 1.1945 0.7008 0.5520
free energy = -0.657417764231E+03 energy without entropy= -0.657469344514E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 19( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.3186702E-05 (-0.9132621E-05)
number of electron 385.9999911 magnetization
augmentation part 18.9965287 magnetization
free energy = -0.657417767418E+03 energy without entropy= -0.657469382757E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.1080 7 -85.9126 8 -86.3530 9 -86.5084 10 -86.7172
11 -86.4574 12 -86.2754 13 -86.7519 14 -85.9482 15 -86.0439
16 -86.2535 17 -86.5267 18 -86.9832 19 -85.7652 20 -86.4948
21 -86.2865 22 -86.7922 23 -86.8413 24 -86.5496 25 -85.7149
26 -72.5719 27 -72.6005 28 -72.6161 29 -72.2534 30 -72.2981
31 -72.5464 32 -72.9560 33 -72.6575 34 -72.6815 35 -72.7210
36 -72.5400 37 -72.5429 38 -72.7327 39 -73.0155 40 -72.5208
41 -72.6073 42 -72.5228 43 -72.6767 44 -72.6107 45 -72.9202
46 -72.7936 47 -72.6682 48 -72.8128 49 -72.6328 50 -72.2621
51 -72.6912 52 -72.6693 53 -72.7845 54 -72.8153 55 -72.5840
56 -72.9963 57 -50.1186 58 -50.0371 59 -50.6053 60 -50.2261
61 -49.9831 62 -49.5167 63 -49.9708 64 -64.7593 65 -64.4838
66 -64.5957 67 -64.5764 68 -64.7578 69 -64.5468 70 -64.5820
71 -65.0275 72 -29.2038 73 -35.7540 74 -35.7256 75 -35.8238
76 -34.0618 77 -35.3340 78 -35.7610 79 -34.3790 80 -34.3638
81 -33.6673 82 -34.4591 83 -34.2453 84 -34.0552 85 -34.5190
86 -33.9715 87 -33.8921 88 -34.4866 89 -35.3172 90 -34.2989
91 -34.0504 92 -32.6235 93 -32.7190 94 -32.8302 95 -32.7880
96 -32.2026 97 -32.5624 98 -33.0123 99 -34.6031 100 -36.0374
101 -35.4314
E-fermi : 2.5286 XC(G=0): -9.1452 alpha+bet :-10.1318
Fermi energy: 2.5286080534
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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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 492.47108 492.47108 492.47108
Ewald -4342.82490 -4089.89831 -3679.60730 536.08240 -201.64972 170.57573
Hartree 2528.37623 2611.09439 2910.73875 69.71932 -105.53675 64.92382
E(xc) -1667.63554 -1667.83913 -1668.22126 0.51927 -0.40802 0.50939
Local -3499.82906 -3783.33902 -4493.82962 -551.95426 303.94653 -206.46525
n-local -135.96315 -121.67438 -125.28210 19.46155 -0.74237 -6.70327
augment 94.98418 91.96736 90.50900 -4.22126 -0.17427 -0.53839
Kinetic 6556.76207 6476.36536 6479.20386 -87.78258 6.86826 -17.50718
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.3409132 9.1473398 5.9824300 -18.1755576 2.3036611 4.7948398
in kB 40.2402144 13.9741137 9.1391769 -27.7662482 3.5192333 7.3249313
external PRESSURE = 21.1178350 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.516E+02 -.880E+02 -.222E+02 -.259E-12 -.282E-12 0.149E-12 -.515E+02 0.880E+02 0.222E+02 -.124E-01 0.727E-03 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85511 6.80359 9.12985 -0.124280 -0.058158 0.206544
7.95617 5.94457 7.14624 0.053831 0.113901 0.031911
3.86504 4.38297 0.50666 0.377708 0.159325 0.187077
2.33480 7.61357 2.37076 -0.041019 0.180234 -0.441855
7.03712 8.27790 0.33207 -0.125870 -0.076242 0.415399
5.65228 5.72462 7.25533 0.072949 0.059032 -0.070632
2.43130 1.22064 4.82216 -0.193044 -0.367914 0.311431
5.60220 4.36499 2.98340 0.321868 -0.484435 0.124514
5.40844 0.96558 9.47419 -0.015856 -0.064369 -0.005717
0.45232 5.04472 5.32184 -0.157551 -0.045888 -0.090415
4.49310 0.24898 6.89696 -0.466776 -0.212407 -0.495002
2.23801 2.35303 9.78376 -0.073775 -0.150920 -0.005463
9.96918 1.53153 8.75090 -0.108381 0.195795 0.122722
8.65304 8.83241 4.04557 -0.007615 0.262066 0.131351
5.73545 1.40645 2.11786 0.000131 0.067616 0.074182
9.96975 6.98559 0.43090 -0.496252 -0.102146 -0.115387
8.85553 3.84358 7.30912 0.096481 -0.028659 0.021347
6.08910 2.74569 7.24342 -0.101506 -0.084159 -0.419128
1.70398 0.65328 1.98395 0.154963 -0.033779 0.005633
5.63008 8.08988 5.43639 -0.230656 0.274261 -0.170060
0.21092 9.86393 6.29340 0.297191 0.015123 0.100956
4.96669 8.76368 2.61345 0.078419 -0.044437 -0.046208
0.23843 7.29770 7.58712 -0.008899 0.133903 0.078220
8.50569 5.84021 2.96430 0.103756 -0.114355 -0.125814
9.04100 1.29572 1.62593 0.199077 0.412771 -0.152004
6.39373 6.93229 9.79028 -0.293666 -0.033620 -0.201457
3.82120 5.86408 9.99385 0.122678 0.157983 -0.244920
5.27721 4.39448 1.35638 -0.200062 -0.037086 -0.197812
2.63597 0.56594 3.31706 -0.165879 -0.088191 -0.168169
2.38385 1.00592 0.54849 0.083153 0.017971 0.134417
3.62301 3.23124 9.49225 0.071074 -0.199602 -0.065557
5.24324 4.13043 7.08590 -0.182807 0.133768 -0.045301
6.29422 8.23648 1.82104 -0.149971 0.025428 -0.082580
5.37042 6.55054 5.86424 0.069863 -0.363155 0.263565
4.15964 0.56796 8.46395 0.231171 0.022928 0.306958
4.81322 1.35995 0.76743 -0.086718 -0.096347 0.307364
8.60445 7.44792 3.21440 -0.014609 -0.104362 0.043258
6.18078 2.27655 8.79167 -0.013791 -0.212991 0.220409
5.45594 1.49319 6.37854 0.228057 0.238562 0.033992
0.53004 6.74944 9.09555 -0.053951 -0.059647 0.087978
1.40813 1.84353 8.45487 -0.040444 -0.101640 0.255818
0.99521 8.73411 7.29134 -0.110482 0.063695 0.013696
8.73711 7.37432 7.53488 -0.149169 -0.075017 0.048727
1.12323 7.36383 1.30091 0.462945 0.048504 0.514771
7.57546 3.03268 6.62885 0.016457 -0.089499 -0.064003
9.26888 3.03639 8.67108 -0.078735 -0.097395 0.138472
7.00017 5.20923 3.22814 -0.096575 -0.073852 -0.047591
4.71922 8.04404 4.05888 0.042778 -0.036197 -0.098117
5.14683 8.90503 6.80358 0.026749 0.004523 0.003941
9.92289 8.80346 5.11656 -0.060315 -0.168154 -0.079866
3.58042 8.56984 1.75503 -0.109652 -0.238600 0.117239
5.33599 0.11646 3.04005 0.402764 0.655974 -0.264730
0.66655 6.22196 6.45109 -0.003459 -0.256894 -0.268007
10.08218 3.73371 6.20456 0.049571 0.109578 -0.089541
9.56194 5.19519 4.04299 0.292528 -0.036313 0.332779
9.76974 0.92730 0.13339 -0.300747 -0.068289 0.142467
6.63780 9.75424 9.47301 0.075648 0.175778 -0.355706
8.94203 0.31320 3.20970 -0.097796 0.079483 -0.270166
1.37623 3.68089 0.58807 -0.033876 0.075796 -0.033839
9.17817 0.40600 7.50861 -0.023335 0.078631 0.106363
7.21306 8.97651 5.19519 0.001722 -0.109050 -0.003321
7.34760 1.81087 1.43867 -0.489327 -0.044504 -0.386168
8.98503 5.58081 1.17379 -0.018951 -0.005879 -0.078468
8.76117 8.23410 0.35620 0.144548 -0.358007 0.071599
3.22207 0.08583 5.83714 0.239251 0.265913 -0.177206
1.92198 4.87149 4.54145 0.005647 0.072782 0.393614
4.35114 4.88475 4.00460 -0.811254 -0.695241 0.088934
5.61645 2.66716 3.27620 -0.236239 0.091279 0.222046
0.85602 1.10454 5.49479 -0.101988 -0.083868 -0.083983
3.20975 2.71480 4.61640 -0.062533 0.050941 0.211518
2.48573 4.09825 1.48003 -0.262949 0.023805 -0.088789
3.17944 4.13414 4.49714 0.488331 0.259470 -0.193111
9.15725 9.15441 0.17427 0.099422 0.275590 -0.100914
2.84104 9.29667 5.86198 -0.045022 0.124693 -0.124965
5.50253 2.32153 4.22899 0.321985 0.098626 0.214509
7.19323 2.58329 0.68431 0.005084 0.003670 -0.472430
0.35522 1.97338 5.72302 0.128626 0.009889 -0.068261
2.24997 4.90622 2.05258 -0.019596 0.126890 -0.068101
6.56286 9.31574 8.45782 0.000667 0.047693 0.107784
8.08064 0.89723 3.59756 0.053919 -0.081163 0.049136
1.03285 4.47911 10.06314 0.061588 -0.072894 0.076166
8.36932 0.96133 7.02765 -0.077379 0.093865 -0.078964
7.68216 8.86888 6.18300 -0.012673 -0.043186 0.077250
9.42242 4.59129 1.02774 -0.057441 0.023489 0.050129
7.58668 0.13697 9.44432 0.029773 0.147000 0.120682
9.77786 0.70448 3.81629 0.033949 -0.100709 -0.032793
0.52005 3.32493 1.17345 0.134325 0.069661 -0.058414
8.72198 9.73971 8.05625 -0.000493 -0.155596 -0.037596
4.21041 5.88207 4.07380 -0.030716 0.418916 0.144341
6.85641 10.02109 5.18842 -0.007699 -0.039312 -0.085950
8.04392 5.57510 0.59310 -0.028492 -0.059413 0.089794
4.18882 8.12527 9.07563 0.067232 -0.051294 -0.019937
8.00963 5.88571 5.64985 -0.026892 -0.018322 0.081452
2.99694 6.33295 2.59319 -0.003455 -0.142179 0.039211
0.99334 9.52722 1.92411 -0.021282 0.042768 -0.225667
9.38481 2.68051 2.01890 0.664937 0.122812 0.073653
1.80870 8.17803 3.62014 -0.048948 -0.009764 0.106256
0.75781 1.75322 2.30014 0.240015 -0.155060 -0.046889
7.52475 2.43798 2.30919 0.277722 0.501101 0.298730
1.65192 4.78251 3.56868 -0.266052 0.078674 -0.466661
3.92097 2.48065 3.89964 0.116350 -0.181992 0.213328
-----------------------------------------------------------------------------------
total drift: -0.001722 0.007050 -0.023791
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.4177674182 eV
energy without entropy= -657.4693827567 energy(sigma->0) = -657.43497253
d Force = 0.2519287E-01[ 0.135E-02, 0.490E-01] d Energy = 0.2527201E-01-0.791E-04
d Force = 0.2842525E+01[ 0.292E+01, 0.277E+01] d Ewald = 0.2842607E+01-0.818E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1214942E+00 (-0.4060268E+01)
number of electron 385.9999985 magnetization
augmentation part 18.9833809 magnetization
free energy = -0.657539258440E+03 energy without entropy= -0.657592817446E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.6250504E-01 (-0.8216034E-01)
number of electron 385.9999984 magnetization
augmentation part 18.9949383 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9115
0.9115
free energy = -0.657601763478E+03 energy without entropy= -0.657655084350E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.8691314E-02 (-0.2349230E-02)
number of electron 385.9999985 magnetization
augmentation part 18.9916983 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4095
1.0154 1.8036
free energy = -0.657593072164E+03 energy without entropy= -0.657646225279E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2626324E-02 (-0.1471420E-02)
number of electron 385.9999985 magnetization
augmentation part 18.9882086 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
2.0851 0.9418 0.9418
free energy = -0.657590445840E+03 energy without entropy= -0.657643381602E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1501454E-03 (-0.3126026E-03)
number of electron 385.9999985 magnetization
augmentation part 18.9896453 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.3167 1.0534 1.0534 0.7971
free energy = -0.657590595986E+03 energy without entropy= -0.657643687380E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.1710633E-04 (-0.8575406E-04)
number of electron 385.9999985 magnetization
augmentation part 18.9894426 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2559
2.3997 1.0983 1.0983 0.8416 0.8416
free energy = -0.657590613092E+03 energy without entropy= -0.657643497793E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1439319E-04 (-0.7938366E-05)
number of electron 385.9999985 magnetization
augmentation part 18.9899372 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
2.4473 1.1986 1.1986 1.0206 1.0206 0.6124
free energy = -0.657590598699E+03 energy without entropy= -0.657643676572E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 20( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4296
total energy-change (2. order) : 0.8667448E-05 (-0.6208869E-05)
number of electron 385.9999985 magnetization
augmentation part 18.9899372 magnetization
free energy = -0.657590590032E+03 energy without entropy= -0.657643545534E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9335 2 -85.5714 3 -86.4321 4 -85.9785 5 -86.3354
6 -86.0794 7 -85.9092 8 -86.3893 9 -86.4626 10 -86.6378
11 -86.4692 12 -86.2530 13 -86.7591 14 -85.9533 15 -85.9826
16 -86.2666 17 -86.5407 18 -86.9717 19 -85.7260 20 -86.5567
21 -86.2875 22 -86.8620 23 -86.8954 24 -86.5761 25 -85.7455
26 -72.5689 27 -72.6353 28 -72.6085 29 -72.2268 30 -72.2735
31 -72.4999 32 -72.9497 33 -72.6814 34 -72.7113 35 -72.7007
36 -72.4707 37 -72.5435 38 -72.6907 39 -72.9887 40 -72.5485
41 -72.6249 42 -72.5551 43 -72.6757 44 -72.5794 45 -72.9159
46 -72.8231 47 -72.6604 48 -72.8726 49 -72.6458 50 -72.2662
51 -72.6928 52 -72.6688 53 -72.7438 54 -72.8069 55 -72.5818
56 -73.0486 57 -50.0983 58 -50.0390 59 -50.5988 60 -50.2247
61 -50.0054 62 -49.5452 63 -50.0111 64 -64.8040 65 -64.5209
66 -64.5293 67 -64.5847 68 -64.7822 69 -64.5218 70 -64.5442
71 -65.0092 72 -29.1355 73 -35.7303 74 -35.7425 75 -35.8515
76 -34.0247 77 -35.3299 78 -35.7231 79 -34.3834 80 -34.3672
81 -33.7135 82 -34.4584 83 -34.2568 84 -34.1004 85 -34.5195
86 -33.9320 87 -33.9270 88 -34.5035 89 -35.1247 90 -34.3016
91 -34.0974 92 -32.5969 93 -32.7076 94 -32.7704 95 -32.7208
96 -32.2096 97 -32.4856 98 -32.9937 99 -34.4691 100 -35.8734
101 -35.3185
E-fermi : 2.5492 XC(G=0): -9.1463 alpha+bet :-10.1318
Fermi energy: 2.5492210620
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2374 2.00000
2 -17.9587 2.00000
3 -17.8542 2.00000
4 -17.7177 2.00000
5 -17.6169 2.00000
6 -17.4852 2.00000
7 -17.4442 2.00000
8 -17.3366 2.00000
9 -17.1795 2.00000
10 -17.1616 2.00000
11 -17.0306 2.00000
12 -16.9634 2.00000
13 -16.9409 2.00000
14 -16.8836 2.00000
15 -16.7986 2.00000
16 -16.7699 2.00000
17 -16.6908 2.00000
18 -16.6601 2.00000
19 -16.5842 2.00000
20 -16.5757 2.00000
21 -16.4957 2.00000
22 -16.4699 2.00000
23 -16.4583 2.00000
24 -16.3966 2.00000
25 -16.3790 2.00000
26 -16.3621 2.00000
27 -16.2665 2.00000
28 -16.2303 2.00000
29 -16.1934 2.00000
30 -16.1653 2.00000
31 -16.0587 2.00000
32 -14.0354 2.00000
33 -13.8365 2.00000
34 -13.2222 2.00000
35 -13.1500 2.00000
36 -12.9574 2.00000
37 -12.4206 2.00000
38 -12.3754 2.00000
39 -12.3303 2.00000
40 -10.2407 2.00000
41 -9.9293 2.00000
42 -9.6718 2.00000
43 -9.4874 2.00000
44 -9.3062 2.00000
45 -8.9318 2.00000
46 -8.4152 2.00000
47 -7.4780 2.00000
48 -7.3659 2.00000
49 -6.9130 2.00000
50 -6.8695 2.00000
51 -6.7433 2.00000
52 -6.5968 2.00000
53 -6.5408 2.00000
54 -6.4218 2.00000
55 -6.3487 2.00000
56 -6.1139 2.00000
57 -6.0493 2.00000
58 -5.8929 2.00000
59 -5.7337 2.00000
60 -5.5315 2.00000
61 -5.4729 2.00000
62 -5.3273 2.00000
63 -5.2615 2.00000
64 -5.1419 2.00000
65 -5.0853 2.00000
66 -4.8974 2.00000
67 -4.7668 2.00000
68 -4.7341 2.00000
69 -4.5339 2.00000
70 -4.5083 2.00000
71 -4.4770 2.00000
72 -4.4341 2.00000
73 -4.3141 2.00000
74 -4.1904 2.00000
75 -4.1718 2.00000
76 -4.0498 2.00000
77 -3.9722 2.00000
78 -3.9662 2.00000
79 -3.8687 2.00000
80 -3.8425 2.00000
81 -3.7528 2.00000
82 -3.7217 2.00000
83 -3.6475 2.00000
84 -3.5924 2.00000
85 -3.4776 2.00000
86 -3.4089 2.00000
87 -3.3618 2.00000
88 -3.3333 2.00000
89 -3.2700 2.00000
90 -3.2564 2.00000
91 -3.1876 2.00000
92 -3.1112 2.00000
93 -3.0402 2.00000
94 -3.0224 2.00000
95 -2.9398 2.00000
96 -2.8845 2.00000
97 -2.7984 2.00000
98 -2.7455 2.00000
99 -2.6822 2.00000
100 -2.6343 2.00000
101 -2.5997 2.00000
102 -2.5415 2.00000
103 -2.4246 2.00000
104 -2.3911 2.00000
105 -2.3555 2.00000
106 -2.2842 2.00000
107 -2.1843 2.00000
108 -2.1510 2.00000
109 -2.0784 2.00000
110 -2.0237 2.00000
111 -1.9763 2.00000
112 -1.9403 2.00000
113 -1.9114 2.00000
114 -1.8789 2.00000
115 -1.7725 2.00000
116 -1.7370 2.00000
117 -1.6765 2.00000
118 -1.6259 2.00000
119 -1.6090 2.00000
120 -1.5353 2.00000
121 -1.4947 2.00000
122 -1.4233 2.00000
123 -1.4046 2.00000
124 -1.3519 2.00000
125 -1.2902 2.00000
126 -1.2576 2.00000
127 -1.2103 2.00000
128 -1.1905 2.00000
129 -1.1537 2.00000
130 -1.1191 2.00000
131 -1.0169 2.00000
132 -1.0048 2.00000
133 -0.9655 2.00000
134 -0.8648 2.00000
135 -0.8417 2.00000
136 -0.8174 2.00000
137 -0.8010 2.00000
138 -0.7648 2.00000
139 -0.6915 2.00000
140 -0.6857 2.00000
141 -0.6401 2.00000
142 -0.6153 2.00000
143 -0.5904 2.00000
144 -0.5427 2.00000
145 -0.5117 2.00000
146 -0.4629 2.00000
147 -0.4402 2.00000
148 -0.4203 2.00000
149 -0.3703 2.00000
150 -0.3457 2.00000
151 -0.3287 2.00000
152 -0.3047 2.00000
153 -0.2150 2.00000
154 -0.1808 2.00000
155 -0.1431 2.00000
156 -0.1125 2.00000
157 -0.0801 2.00000
158 -0.0523 2.00000
159 -0.0092 2.00000
160 0.0599 2.00000
161 0.1036 2.00000
162 0.1333 2.00000
163 0.1748 2.00000
164 0.2244 2.00000
165 0.2823 2.00000
166 0.3070 2.00000
167 0.3363 2.00000
168 0.4273 2.00000
169 0.4458 2.00000
170 0.4641 2.00000
171 0.4811 2.00000
172 0.5433 2.00000
173 0.6121 2.00000
174 0.6513 2.00000
175 0.7367 2.00000
176 0.7564 2.00000
177 0.7819 2.00000
178 0.8337 2.00000
179 0.9527 2.00000
180 1.0210 2.00000
181 1.0978 2.00000
182 1.2320 2.00000
183 1.3206 2.00000
184 1.3787 2.00000
185 1.4899 2.00000
186 1.6412 2.00000
187 1.7567 2.00000
188 1.8770 2.00002
189 2.1027 2.00702
190 2.2700 2.06381
191 2.3032 2.07091
192 2.3964 1.96053
193 2.4166 1.89247
194 6.3151 -0.00000
195 6.6726 -0.00000
196 6.9884 -0.00000
197 7.0485 -0.00000
198 7.3425 -0.00000
199 7.6799 -0.00000
200 7.7242 -0.00000
201 7.8510 -0.00000
202 7.9313 0.00000
203 8.0673 0.00000
204 8.1401 0.00000
205 8.2635 0.00000
206 8.3125 0.00000
207 8.3549 0.00000
208 8.4213 0.00000
209 8.4829 0.00000
210 8.6276 0.00000
211 8.6762 0.00000
212 8.7909 0.00000
213 8.8561 0.00000
214 8.8751 0.00000
215 8.9655 0.00000
216 9.0329 0.00000
217 9.0938 0.00000
218 9.1950 0.00000
219 9.2067 0.00000
220 9.3227 0.00000
221 9.3453 0.00000
222 9.3998 0.00000
223 9.4278 0.00000
224 9.5482 0.00000
225 9.6033 0.00000
226 9.6348 0.00000
227 9.6677 0.00000
228 9.7601 0.00000
229 9.7860 0.00000
230 9.8474 0.00000
231 9.8954 0.00000
232 9.9075 0.00000
233 10.0109 0.00000
234 10.0234 0.00000
235 10.1039 0.00000
236 10.1906 0.00000
237 10.2341 0.00000
238 10.3033 0.00000
239 10.3715 0.00000
240 10.4059 0.00000
241 10.4591 0.00000
242 10.4916 0.00000
243 10.5184 0.00000
244 10.5754 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2263 2.00000
2 -17.9708 2.00000
3 -17.8733 2.00000
4 -17.7387 2.00000
5 -17.5771 2.00000
6 -17.4708 2.00000
7 -17.4182 2.00000
8 -17.3334 2.00000
9 -17.2409 2.00000
10 -17.1464 2.00000
11 -17.0341 2.00000
12 -16.9687 2.00000
13 -16.9427 2.00000
14 -16.8742 2.00000
15 -16.7935 2.00000
16 -16.7869 2.00000
17 -16.6893 2.00000
18 -16.6173 2.00000
19 -16.6086 2.00000
20 -16.5840 2.00000
21 -16.4930 2.00000
22 -16.4780 2.00000
23 -16.4252 2.00000
24 -16.4144 2.00000
25 -16.3837 2.00000
26 -16.3633 2.00000
27 -16.2465 2.00000
28 -16.2210 2.00000
29 -16.2139 2.00000
30 -16.1749 2.00000
31 -16.0544 2.00000
32 -14.0297 2.00000
33 -13.8351 2.00000
34 -13.2204 2.00000
35 -13.1582 2.00000
36 -12.9588 2.00000
37 -12.4161 2.00000
38 -12.3726 2.00000
39 -12.3410 2.00000
40 -10.2415 2.00000
41 -9.9334 2.00000
42 -9.6723 2.00000
43 -9.4846 2.00000
44 -9.3105 2.00000
45 -8.9282 2.00000
46 -8.3981 2.00000
47 -7.4453 2.00000
48 -7.3008 2.00000
49 -7.0354 2.00000
50 -6.8570 2.00000
51 -6.7167 2.00000
52 -6.6324 2.00000
53 -6.4474 2.00000
54 -6.3887 2.00000
55 -6.3129 2.00000
56 -6.1507 2.00000
57 -6.1158 2.00000
58 -6.0195 2.00000
59 -5.7776 2.00000
60 -5.5756 2.00000
61 -5.4282 2.00000
62 -5.3398 2.00000
63 -5.2881 2.00000
64 -5.0953 2.00000
65 -4.9354 2.00000
66 -4.9121 2.00000
67 -4.8062 2.00000
68 -4.7722 2.00000
69 -4.5976 2.00000
70 -4.5652 2.00000
71 -4.4638 2.00000
72 -4.4068 2.00000
73 -4.2336 2.00000
74 -4.1809 2.00000
75 -4.1241 2.00000
76 -4.0887 2.00000
77 -4.0092 2.00000
78 -3.9383 2.00000
79 -3.8321 2.00000
80 -3.7986 2.00000
81 -3.7527 2.00000
82 -3.7215 2.00000
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84 -3.5501 2.00000
85 -3.4785 2.00000
86 -3.4110 2.00000
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88 -3.2998 2.00000
89 -3.2752 2.00000
90 -3.2354 2.00000
91 -3.1536 2.00000
92 -3.1365 2.00000
93 -3.0995 2.00000
94 -3.0272 2.00000
95 -2.9708 2.00000
96 -2.9059 2.00000
97 -2.8039 2.00000
98 -2.7114 2.00000
99 -2.6841 2.00000
100 -2.5938 2.00000
101 -2.5782 2.00000
102 -2.5382 2.00000
103 -2.4825 2.00000
104 -2.3910 2.00000
105 -2.3338 2.00000
106 -2.2789 2.00000
107 -2.2598 2.00000
108 -2.1786 2.00000
109 -2.1051 2.00000
110 -2.0316 2.00000
111 -2.0071 2.00000
112 -1.9547 2.00000
113 -1.8875 2.00000
114 -1.8755 2.00000
115 -1.8392 2.00000
116 -1.7025 2.00000
117 -1.6599 2.00000
118 -1.6139 2.00000
119 -1.5674 2.00000
120 -1.5150 2.00000
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122 -1.4668 2.00000
123 -1.4153 2.00000
124 -1.3754 2.00000
125 -1.3314 2.00000
126 -1.2768 2.00000
127 -1.2342 2.00000
128 -1.1824 2.00000
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130 -1.1130 2.00000
131 -1.0748 2.00000
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137 -0.7730 2.00000
138 -0.7554 2.00000
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150 -0.3230 2.00000
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160 0.0721 2.00000
161 0.1127 2.00000
162 0.1423 2.00000
163 0.1872 2.00000
164 0.2152 2.00000
165 0.2823 2.00000
166 0.3580 2.00000
167 0.3763 2.00000
168 0.4195 2.00000
169 0.4452 2.00000
170 0.4991 2.00000
171 0.5278 2.00000
172 0.5711 2.00000
173 0.6169 2.00000
174 0.6677 2.00000
175 0.6737 2.00000
176 0.7519 2.00000
177 0.8126 2.00000
178 0.8720 2.00000
179 0.9085 2.00000
180 1.0111 2.00000
181 1.1745 2.00000
182 1.1951 2.00000
183 1.3311 2.00000
184 1.3663 2.00000
185 1.4643 2.00000
186 1.6254 2.00000
187 1.7877 2.00000
188 1.9159 2.00007
189 1.9912 2.00058
190 2.2530 2.05699
191 2.2989 2.07070
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.717 26.115 -0.006 0.010 0.004 -0.011 0.020 0.008
26.115 36.443 -0.008 0.015 0.006 -0.015 0.028 0.012
-0.006 -0.008 4.217 -0.002 0.002 7.860 -0.004 0.004
0.010 0.015 -0.002 4.218 0.000 -0.004 7.862 0.000
0.004 0.006 0.002 0.000 4.220 0.004 0.000 7.867
-0.011 -0.015 7.860 -0.004 0.004 14.662 -0.007 0.008
0.020 0.028 -0.004 7.862 0.000 -0.007 14.665 0.000
0.008 0.012 0.004 0.000 7.867 0.008 0.000 14.674
total augmentation occupancy for first ion, spin component: 1
9.469 -4.594 -0.881 1.894 0.238 0.393 -0.750 -0.110
-4.594 2.424 0.670 -1.366 -0.217 -0.277 0.489 0.087
-0.881 0.670 4.365 -0.493 0.551 -1.195 0.237 -0.294
1.894 -1.366 -0.493 3.773 -0.261 0.238 -1.038 0.080
0.238 -0.217 0.551 -0.261 5.493 -0.294 0.081 -1.786
0.393 -0.277 -1.195 0.238 -0.294 0.345 -0.095 0.129
-0.750 0.489 0.237 -1.038 0.081 -0.095 0.307 -0.028
-0.110 0.087 -0.294 0.080 -1.786 0.129 -0.028 0.601
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4348.11735 -4076.90795 -3694.93216 538.06855 -202.32752 166.96700
Hartree 2519.95277 2620.80160 2903.19621 71.07093 -102.63796 59.08875
E(xc) -1667.46867 -1667.61789 -1668.03780 0.53517 -0.37462 0.48013
Local -3484.87476 -3806.74950 -4472.45031 -555.00920 300.65810 -196.13358
n-local -135.17995 -121.35795 -125.37717 19.33740 -1.37079 -6.09677
augment 94.85265 91.95167 90.54152 -4.23473 -0.14148 -0.57480
Kinetic 6555.00947 6474.92401 6479.34634 -88.18151 7.53252 -19.03118
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.6452363 7.5150760 4.7577049 -18.4133880 1.3382349 4.6995474
in kB 40.7051196 11.4805538 7.2682015 -28.1295745 2.0443809 7.1793560
external PRESSURE = 19.8179583 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.612E+02 -.341E+02 0.947E+02 -.627E+02 0.357E+02 -.974E+02 0.153E+01 -.153E+01 0.261E+01 0.662E-04 0.208E-02 0.237E-02
0.433E+02 0.563E+02 -.197E+02 -.460E+02 -.603E+02 0.148E+02 0.281E+01 0.413E+01 0.488E+01 0.422E-02 0.954E-03 -.126E-02
0.215E+01 -.418E+02 0.147E+02 -.718E+01 0.433E+02 -.122E+02 0.523E+01 -.156E+01 -.241E+01 0.220E-02 0.183E-03 0.238E-02
0.302E+02 0.424E+02 -.717E+02 -.299E+02 -.464E+02 0.775E+02 -.245E+00 0.415E+01 -.588E+01 -.978E-03 -.272E-03 0.144E-02
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0.679E+01 -.259E+02 -.761E+02 -.420E+01 0.299E+02 0.789E+02 -.254E+01 -.406E+01 -.266E+01 -.267E-03 -.234E-02 -.444E-02
0.501E+02 -.401E+02 -.313E+02 -.501E+02 0.396E+02 0.333E+02 -.150E+00 0.251E+00 -.176E+01 0.352E-02 0.404E-02 -.438E-03
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0.372E+02 0.189E+02 0.360E+01 -.415E+02 -.207E+02 -.684E+01 0.439E+01 0.190E+01 0.311E+01 0.111E-04 0.198E-02 -.322E-02
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0.922E+02 -.203E+02 -.259E+02 -.107E+03 0.453E+02 0.321E+02 0.150E+02 -.250E+02 -.608E+01 0.109E-02 0.407E-02 0.286E-02
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0.269E+02 -.116E+03 -.984E+02 -.313E+02 0.128E+03 0.122E+03 0.430E+01 -.115E+02 -.238E+02 -.191E-02 -.390E-02 0.372E-02
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0.103E+03 0.913E+02 -.444E+02 -.124E+03 -.106E+03 0.477E+02 0.207E+02 0.147E+02 -.329E+01 0.621E-03 -.322E-02 -.146E-02
0.218E+02 0.102E+03 -.928E+02 -.187E+02 -.116E+03 0.114E+03 -.312E+01 0.140E+02 -.213E+02 -.607E-03 0.558E-02 -.444E-02
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0.104E+02 0.497E+01 -.242E+02 -.116E+02 -.377E+01 0.270E+02 0.117E+01 -.125E+01 -.282E+01 -.303E-03 -.175E-03 0.409E-03
0.185E+02 -.227E+02 -.192E+02 -.199E+02 0.251E+02 0.200E+02 0.163E+01 -.251E+01 -.878E+00 -.855E-03 -.925E-04 0.452E-03
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0.233E+02 0.636E+00 0.550E+02 -.253E+02 -.110E+01 -.617E+02 0.187E+01 0.566E+00 0.665E+01 0.834E-04 0.487E-04 0.288E-02
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-----------------------------------------------------------------------------------------------
0.488E+02 -.905E+02 -.249E+02 -.533E-13 0.494E-12 -.188E-12 -.488E+02 0.905E+02 0.249E+02 0.103E-01 -.291E-01 0.112E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.85154 6.80038 9.13081 -0.023053 0.075146 -0.006547
7.95193 5.94114 7.15018 0.085999 0.063719 0.012836
3.86954 4.38668 0.50300 0.204304 -0.135963 0.110229
2.32989 7.61027 2.36662 0.072617 0.155882 -0.136814
7.03824 8.27704 0.33582 -0.209754 -0.017108 0.196878
5.65076 5.72128 7.25181 0.053257 -0.032061 0.224479
2.42661 1.21758 4.81419 -0.226934 -0.220925 0.168989
5.60020 4.35363 2.98302 0.263639 -0.117262 -0.040348
5.40644 0.96438 9.47034 -0.084947 0.014406 0.277739
0.44976 5.04281 5.32525 -0.008271 -0.017799 -0.053857
4.48186 0.24279 6.89009 0.005723 0.097659 -0.128031
2.23446 2.35587 9.78253 0.133851 -0.190980 0.064029
9.96261 1.52725 8.75447 -0.034543 0.174825 0.043313
8.65543 8.82581 4.05349 0.012911 0.299315 -0.025841
5.74658 1.41321 2.12676 -0.152417 0.133052 -0.171726
9.95332 6.98409 0.43486 0.105120 -0.125835 0.077269
8.85763 3.84137 7.31373 0.008598 -0.040236 -0.056883
6.08662 2.74607 7.23503 -0.098045 -0.114152 -0.115611
1.70644 0.65000 1.97860 0.095811 -0.132121 -0.089567
5.62594 8.08622 5.43160 -0.213281 0.162388 -0.023207
0.21430 9.86659 6.29771 0.254627 -0.064311 0.017887
4.95997 8.76540 2.61163 0.231903 0.252472 -0.045626
0.23406 7.30119 7.59574 -0.056411 -0.072088 -0.150206
8.50936 5.83544 2.96484 0.025475 -0.137212 0.087571
9.03704 1.30510 1.62286 0.126369 0.410755 0.056517
6.38821 6.93463 9.78488 -0.136755 0.040142 -0.088462
3.82243 5.86097 9.98579 -0.007470 0.136326 -0.181548
5.28061 4.39158 1.34210 -0.034829 -0.055479 0.240095
2.62898 0.54147 3.31336 -0.113528 -0.004725 0.034131
2.39746 1.01029 0.54841 -0.041811 0.018292 0.163197
3.63153 3.21891 9.49627 -0.011200 -0.081391 -0.024761
5.23469 4.12928 7.08088 -0.121429 0.055087 -0.050601
6.29167 8.23988 1.81716 -0.247774 0.060204 0.076041
5.37250 6.54177 5.86934 0.021957 0.006037 -0.090481
4.16075 0.56282 8.46596 0.134186 -0.039174 0.056833
4.82468 1.35061 0.77801 0.001587 -0.139606 0.072003
8.59959 7.44421 3.21553 0.004883 -0.121154 0.056746
6.17830 2.27227 8.79027 0.023837 -0.060734 0.002753
5.45842 1.49302 6.37718 0.040158 0.014594 -0.001248
0.52007 6.74850 9.10445 -0.023485 -0.051600 -0.010412
1.40163 1.84051 8.46166 -0.061274 -0.122878 0.200719
0.99787 8.73586 7.29769 -0.160768 0.008652 0.032058
8.72596 7.37115 7.54226 0.046033 -0.000927 0.069817
1.12160 7.35916 1.30975 -0.021084 -0.092240 0.143354
7.57599 3.02863 6.62746 0.080316 -0.014966 -0.031084
9.26805 3.03078 8.67437 -0.129677 -0.016422 0.145995
7.00120 5.20184 3.23180 -0.131023 -0.129708 -0.081410
4.71519 8.03248 4.05272 0.096382 0.052445 -0.062112
5.14346 8.90295 6.80350 0.024469 -0.081188 -0.118294
9.92590 8.80095 5.12150 -0.062574 -0.154587 -0.024697
3.57835 8.55919 1.74928 -0.021284 -0.134395 0.120944
5.33897 0.13036 3.04149 0.281799 -0.072024 -0.170587
0.65894 6.21912 6.45067 -0.062038 0.050757 0.064654
10.08194 3.73503 6.20634 -0.003226 -0.011241 0.006660
9.56624 5.19702 4.05316 0.013934 0.024666 0.026999
9.75270 0.91476 0.13027 -0.278645 -0.021597 0.184571
6.63920 9.76173 9.47495 0.160051 -0.009720 -0.208535
8.94582 0.30483 3.20778 -0.034516 0.201616 -0.368040
1.37885 3.68434 0.58576 0.008583 0.055247 -0.034851
9.18003 0.40750 7.50578 -0.117689 0.078457 0.150071
7.21222 8.97248 5.19293 -0.087172 -0.080415 0.059716
7.34531 1.86299 1.45942 -0.017350 0.042142 -0.359319
8.98180 5.57865 1.17714 -0.046156 -0.074804 -0.108611
8.76447 8.22962 0.36069 -0.065107 0.057796 0.012279
3.22960 0.09505 5.82538 -0.034660 -0.059545 -0.263295
1.91814 4.87399 4.54558 0.151848 -0.063419 0.045543
4.34034 4.88080 3.99788 -0.495765 0.190953 0.032674
5.60078 2.66604 3.28115 -0.203805 0.020709 0.509120
0.85582 1.10272 5.49921 -0.019598 -0.069476 -0.150812
3.19845 2.71463 4.59960 0.082270 -0.067728 0.216420
2.48363 4.10902 1.47213 -0.145609 0.044770 -0.047213
3.18408 4.13517 4.49650 0.009865 0.177681 -0.238788
9.15731 9.15608 0.16775 0.029878 0.040750 -0.039481
2.83825 9.30627 5.85548 0.006418 0.229420 -0.143225
5.52744 2.31463 4.23970 0.327483 0.165575 0.085974
7.19208 2.58631 0.65196 0.021219 -0.021130 -0.209141
0.35632 1.97219 5.72433 0.117559 0.026500 -0.054908
2.25245 4.92370 2.03778 -0.047382 0.110743 -0.053272
6.56093 9.32123 8.46368 0.028075 0.022740 0.029736
8.08674 0.89438 3.58856 0.018249 -0.072766 0.117417
1.03389 4.47760 10.06366 0.002137 0.027570 -0.035127
8.36672 0.96236 7.02992 -0.042819 0.077475 -0.088647
7.68027 8.86646 6.18181 -0.038028 -0.045688 0.083462
9.42042 4.58966 1.02983 -0.049711 0.032107 0.037195
7.58738 0.14466 9.44714 0.043455 0.150293 0.103334
9.78557 0.69463 3.81594 -0.051006 -0.109267 -0.102640
0.52506 3.32798 1.16897 0.061757 0.038870 0.000496
8.72435 9.74231 8.05427 -0.021877 -0.184440 -0.030201
4.21236 5.89803 4.07814 0.045115 -0.376888 0.067399
6.85368 10.01801 5.18534 0.017178 -0.079138 -0.086977
8.04043 5.57245 0.59635 -0.040528 -0.073074 0.111012
4.18690 8.12256 9.07968 0.055257 -0.042702 -0.030620
8.00837 5.88568 5.65336 -0.027500 -0.027031 0.089364
2.99863 6.32954 2.59152 -0.033002 -0.087317 0.037526
0.98831 9.52322 1.91070 0.022503 0.116054 -0.240308
9.42002 2.68835 2.01163 0.565078 -0.021806 0.046080
1.80930 8.17731 3.62431 -0.003353 -0.050565 0.014200
0.76359 1.74864 2.29905 0.250454 -0.135829 -0.049375
7.54157 2.50615 2.32730 0.165645 0.342988 -0.106074
1.64746 4.79149 3.56371 -0.148268 0.097100 -0.120158
3.95504 2.46437 3.92866 -0.091393 -0.077543 0.265253
-----------------------------------------------------------------------------------
total drift: -0.005399 -0.006201 -0.013486
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.5905900315 eV
energy without entropy= -657.6435455340 energy(sigma->0) = -657.60824187
d Force = 0.1722653E+00[ 0.880E-01, 0.257E+00] d Energy = 0.1728226E+00-0.557E-03
d Force = 0.7623010E+01[ 0.775E+01, 0.750E+01] d Ewald = 0.7626970E+01-0.396E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.172823 1 .order -0.172265 -0.256503 -0.088028
(g-gl).g = 0.564E+00 g.g = 0.561E+00 gl.gl = 0.546E+00
g(Force) = 0.561E+00 g(Stress)= 0.000E+00 ortho = 0.481E-02
gamma = 1.03308
trial = 0.45300
opt step = 0.68281 (harmonic = 0.68968) maximal distance =0.10275888
next E = -657.612992 (d E = -0.19522)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.8772877E-02 (-0.1044707E+01)
number of electron 386.0000045 magnetization
augmentation part 18.9822310 magnetization
free energy = -0.657599371576E+03 energy without entropy= -0.657651964064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.1590051E-01 (-0.2107794E-01)
number of electron 386.0000045 magnetization
augmentation part 18.9864477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
0.9121
free energy = -0.657615272082E+03 energy without entropy= -0.657666649931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2377523E-02 (-0.6150300E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9860721 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3964
1.0214 1.7713
free energy = -0.657612894559E+03 energy without entropy= -0.657663470715E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.9537604E-03 (-0.3597749E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9844944 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
2.0836 0.9168 0.9168
free energy = -0.657611940799E+03 energy without entropy= -0.657660266856E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.1000081E-03 (-0.1258720E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9854543 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1905
2.2236 0.9509 0.9509 0.6366
free energy = -0.657611840791E+03 energy without entropy= -0.657659123430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1456742E-03 (-0.3027022E-04)
number of electron 386.0000045 magnetization
augmentation part 18.9850974 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1874
2.3682 1.1011 1.1011 0.6833 0.6833
free energy = -0.657611695117E+03 energy without entropy= -0.657657741543E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5440
total energy-change (2. order) : 0.1688543E-03 (-0.1043106E-04)
number of electron 386.0000045 magnetization
augmentation part 18.9853415 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
2.4792 1.2506 1.2506 0.9690 0.9690 0.5579
free energy = -0.657611526262E+03 energy without entropy= -0.657656402558E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5512
total energy-change (2. order) : 0.2667906E-03 (-0.1953957E-04)
number of electron 386.0000045 magnetization
augmentation part 18.9853150 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5420
3.6845 2.3579 1.0937 1.0937 0.9948 0.9948 0.5748
free energy = -0.657611259472E+03 energy without entropy= -0.657654237097E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6104
total energy-change (2. order) : 0.4232571E-03 (-0.1317309E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9853743 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
3.1767 2.5431 1.6109 1.0402 1.0402 1.0321 0.8201 0.5765
free energy = -0.657610836215E+03 energy without entropy= -0.657649926129E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.1147365E-03 (-0.1046611E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9853759 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
3.2405 2.6121 1.4600 1.0134 1.0134 1.1565 0.8269 0.5744 0.1161
free energy = -0.657610950951E+03 energy without entropy= -0.657650925225E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 21( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) :-0.2504577E-05 (-0.7934064E-05)
number of electron 386.0000045 magnetization
augmentation part 18.9853759 magnetization
free energy = -0.657610953456E+03 energy without entropy= -0.657650904602E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8824 2 -85.5302 3 -86.3855 4 -85.9471 5 -86.3447
6 -86.0211 7 -85.9694 8 -86.3857 9 -86.4464 10 -86.5718
11 -86.5334 12 -86.2330 13 -86.7740 14 -85.9762 15 -85.9520
16 -86.2674 17 -86.5295 18 -86.9623 19 -85.7168 20 -86.5939
21 -86.3490 22 -86.9002 23 -86.9221 24 -86.5807 25 -85.7694
26 -72.5458 27 -72.6115 28 -72.5791 29 -72.2501 30 -72.2588
31 -72.4553 32 -72.9184 33 -72.6898 34 -72.6959 35 -72.7153
36 -72.4307 37 -72.5481 38 -72.6685 39 -72.9951 40 -72.5533
41 -72.6440 42 -72.6011 43 -72.6613 44 -72.5554 45 -72.9044
46 -72.8341 47 -72.6390 48 -72.9120 49 -72.6876 50 -72.3090
51 -72.6916 52 -72.6758 53 -72.7060 54 -72.7924 55 -72.5618
56 -73.0829 57 -50.0929 58 -50.0762 59 -50.5632 60 -50.2529
61 -50.0303 62 -49.5652 63 -50.0204 64 -64.8257 65 -64.6989
66 -64.4300 67 -64.5460 68 -64.7828 69 -64.6807 70 -64.4903
71 -64.9323 72 -29.0671 73 -35.7211 74 -35.8547 75 -35.8527
76 -33.9974 77 -35.4342 78 -35.6554 79 -34.3908 80 -34.3922
81 -33.6995 82 -34.4805 83 -34.2751 84 -34.1139 85 -34.5247
86 -33.9645 87 -33.9194 88 -34.5343 89 -35.0029 90 -34.3167
91 -34.1119 92 -32.5600 93 -32.6763 94 -32.7214 95 -32.6921
96 -32.2041 97 -32.4473 98 -32.9900 99 -34.4076 100 -35.7412
101 -35.2275
E-fermi : 2.6078 XC(G=0): -9.1469 alpha+bet :-10.1318
Fermi energy: 2.6077606003
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2283 2.00000
2 -17.9612 2.00000
3 -17.8496 2.00000
4 -17.7180 2.00000
5 -17.6019 2.00000
6 -17.4903 2.00000
7 -17.4274 2.00000
8 -17.3286 2.00000
9 -17.1759 2.00000
10 -17.1498 2.00000
11 -17.0245 2.00000
12 -16.9612 2.00000
13 -16.9404 2.00000
14 -16.8809 2.00000
15 -16.8069 2.00000
16 -16.7806 2.00000
17 -16.6841 2.00000
18 -16.6537 2.00000
19 -16.5821 2.00000
20 -16.5736 2.00000
21 -16.4960 2.00000
22 -16.4619 2.00000
23 -16.4542 2.00000
24 -16.3918 2.00000
25 -16.3728 2.00000
26 -16.3373 2.00000
27 -16.2562 2.00000
28 -16.2124 2.00000
29 -16.1849 2.00000
30 -16.1538 2.00000
31 -16.0837 2.00000
32 -13.9848 2.00000
33 -13.7984 2.00000
34 -13.3487 2.00000
35 -13.1034 2.00000
36 -12.9796 2.00000
37 -12.5235 2.00000
38 -12.3635 2.00000
39 -12.2599 2.00000
40 -10.2167 2.00000
41 -9.9501 2.00000
42 -9.6762 2.00000
43 -9.5071 2.00000
44 -9.3213 2.00000
45 -8.9304 2.00000
46 -8.3922 2.00000
47 -7.4701 2.00000
48 -7.3508 2.00000
49 -6.9112 2.00000
50 -6.8682 2.00000
51 -6.7412 2.00000
52 -6.5977 2.00000
53 -6.5284 2.00000
54 -6.4053 2.00000
55 -6.3499 2.00000
56 -6.1133 2.00000
57 -6.0450 2.00000
58 -5.8921 2.00000
59 -5.7423 2.00000
60 -5.5369 2.00000
61 -5.4745 2.00000
62 -5.3253 2.00000
63 -5.2550 2.00000
64 -5.1370 2.00000
65 -5.0726 2.00000
66 -4.8966 2.00000
67 -4.7585 2.00000
68 -4.7443 2.00000
69 -4.5402 2.00000
70 -4.4953 2.00000
71 -4.4804 2.00000
72 -4.4411 2.00000
73 -4.2993 2.00000
74 -4.1917 2.00000
75 -4.1742 2.00000
76 -4.0686 2.00000
77 -3.9776 2.00000
78 -3.9611 2.00000
79 -3.8669 2.00000
80 -3.8357 2.00000
81 -3.7550 2.00000
82 -3.7268 2.00000
83 -3.6496 2.00000
84 -3.5896 2.00000
85 -3.4922 2.00000
86 -3.4236 2.00000
87 -3.3546 2.00000
88 -3.3415 2.00000
89 -3.2686 2.00000
90 -3.2550 2.00000
91 -3.1913 2.00000
92 -3.1037 2.00000
93 -3.0397 2.00000
94 -3.0086 2.00000
95 -2.9390 2.00000
96 -2.8716 2.00000
97 -2.8020 2.00000
98 -2.7454 2.00000
99 -2.6865 2.00000
100 -2.6467 2.00000
101 -2.5901 2.00000
102 -2.5320 2.00000
103 -2.4105 2.00000
104 -2.3962 2.00000
105 -2.3610 2.00000
106 -2.3005 2.00000
107 -2.1845 2.00000
108 -2.1506 2.00000
109 -2.0812 2.00000
110 -2.0278 2.00000
111 -1.9748 2.00000
112 -1.9458 2.00000
113 -1.9107 2.00000
114 -1.8815 2.00000
115 -1.7752 2.00000
116 -1.7339 2.00000
117 -1.6866 2.00000
118 -1.6193 2.00000
119 -1.6062 2.00000
120 -1.5349 2.00000
121 -1.4913 2.00000
122 -1.4243 2.00000
123 -1.3978 2.00000
124 -1.3557 2.00000
125 -1.2861 2.00000
126 -1.2601 2.00000
127 -1.2131 2.00000
128 -1.1885 2.00000
129 -1.1558 2.00000
130 -1.1131 2.00000
131 -1.0263 2.00000
132 -1.0048 2.00000
133 -0.9595 2.00000
134 -0.8658 2.00000
135 -0.8421 2.00000
136 -0.8149 2.00000
137 -0.7997 2.00000
138 -0.7582 2.00000
139 -0.6923 2.00000
140 -0.6828 2.00000
141 -0.6350 2.00000
142 -0.6179 2.00000
143 -0.5797 2.00000
144 -0.5417 2.00000
145 -0.5047 2.00000
146 -0.4599 2.00000
147 -0.4387 2.00000
148 -0.4178 2.00000
149 -0.3708 2.00000
150 -0.3505 2.00000
151 -0.3147 2.00000
152 -0.2964 2.00000
153 -0.2234 2.00000
154 -0.1734 2.00000
155 -0.1406 2.00000
156 -0.1115 2.00000
157 -0.0799 2.00000
158 -0.0554 2.00000
159 0.0011 2.00000
160 0.0648 2.00000
161 0.1055 2.00000
162 0.1385 2.00000
163 0.1806 2.00000
164 0.2191 2.00000
165 0.2739 2.00000
166 0.2990 2.00000
167 0.3330 2.00000
168 0.4254 2.00000
169 0.4461 2.00000
170 0.4670 2.00000
171 0.4878 2.00000
172 0.5443 2.00000
173 0.6098 2.00000
174 0.6405 2.00000
175 0.7455 2.00000
176 0.7548 2.00000
177 0.7875 2.00000
178 0.8261 2.00000
179 0.9661 2.00000
180 1.0235 2.00000
181 1.0887 2.00000
182 1.2420 2.00000
183 1.3050 2.00000
184 1.3451 2.00000
185 1.5079 2.00000
186 1.6267 2.00000
187 1.7580 2.00000
188 1.9303 2.00002
189 2.1236 2.00327
190 2.1835 2.01060
191 2.3163 2.05902
192 2.4409 1.99661
193 2.4650 1.92916
194 6.3440 -0.00000
195 6.6916 -0.00000
196 6.9938 -0.00000
197 7.0540 -0.00000
198 7.3554 -0.00000
199 7.6905 -0.00000
200 7.7408 -0.00000
201 7.8534 -0.00000
202 7.9224 -0.00000
203 8.0553 0.00000
204 8.1606 0.00000
205 8.2460 0.00000
206 8.3056 0.00000
207 8.3476 0.00000
208 8.4199 0.00000
209 8.4733 0.00000
210 8.6250 0.00000
211 8.6817 0.00000
212 8.7933 0.00000
213 8.8504 0.00000
214 8.8700 0.00000
215 8.9679 0.00000
216 9.0253 0.00000
217 9.0968 0.00000
218 9.1902 0.00000
219 9.2073 0.00000
220 9.3219 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4350.92831 -4070.06624 -3702.92039 539.17321 -202.57720 165.37906
Hartree 2514.94281 2626.77421 2898.62821 71.80746 -101.38805 56.12205
E(xc) -1667.37402 -1667.49558 -1667.93754 0.54604 -0.36174 0.47032
Local -3476.25298 -3820.39571 -4460.40647 -556.64665 299.25753 -190.78882
n-local -134.63877 -121.12852 -125.28569 19.18742 -1.57382 -5.87131
augment 94.77230 91.94508 90.54968 -4.23181 -0.13880 -0.59021
Kinetic 6553.80029 6474.63161 6479.10219 -88.24027 7.53469 -19.99739
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.7924049 6.7359392 4.2010533 -18.4045898 0.7526019 4.7237091
in kB 40.9299445 10.2902901 6.4178217 -28.1161337 1.1497271 7.2162672
external PRESSURE = 19.2126855 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
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0.389E+02 -.489E+02 0.319E+02 -.380E+02 0.447E+02 -.361E+02 -.857E+00 0.411E+01 0.402E+01 -.356E-02 -.701E-02 -.225E-02
0.557E+02 -.217E+02 -.772E+02 -.603E+02 0.240E+02 0.848E+02 0.483E+01 -.247E+01 -.733E+01 -.519E-02 -.236E-01 0.560E-02
0.503E+02 -.318E+02 -.975E+02 -.425E+02 0.172E+02 0.109E+03 -.776E+01 0.146E+02 -.113E+02 -.489E-02 -.152E-01 -.620E-02
0.206E+02 -.279E+02 -.608E+02 -.209E+02 0.278E+02 0.602E+02 0.151E-01 0.257E+00 0.315E+00 -.719E-03 -.364E-02 0.188E-02
-.279E+02 -.430E+02 0.897E+01 0.306E+02 0.491E+02 -.103E+02 -.270E+01 -.625E+01 0.130E+01 0.956E-04 0.163E-02 -.354E-03
0.285E+02 0.717E+02 -.413E+01 -.311E+02 -.778E+02 0.422E+01 0.259E+01 0.641E+01 -.240E+00 -.275E-02 -.119E-02 0.218E-03
-.174E+02 0.140E+02 -.590E+02 0.174E+02 -.163E+02 0.656E+02 0.294E+00 0.248E+01 -.659E+01 0.130E-02 -.292E-02 0.170E-05
-.151E+02 -.410E+02 0.272E+02 0.144E+02 0.444E+02 -.314E+02 0.721E+00 -.349E+01 0.414E+01 0.743E-03 -.264E-02 -.347E-03
0.289E+02 -.443E+02 0.216E+01 -.321E+02 0.504E+02 -.724E+00 0.332E+01 -.595E+01 -.147E+01 -.227E-02 -.320E-03 0.512E-03
0.253E+02 -.502E+02 -.349E+02 -.269E+02 0.560E+02 0.388E+02 0.149E+01 -.570E+01 -.392E+01 0.225E-03 -.364E-02 -.311E-02
-.576E+01 0.229E+02 0.370E+02 0.540E+01 -.250E+02 -.418E+02 0.403E+00 0.215E+01 0.485E+01 0.354E-03 0.143E-02 -.143E-02
0.211E+02 -.329E+02 -.236E+02 -.251E+02 0.356E+02 0.256E+02 0.395E+01 -.273E+01 -.183E+01 0.361E-03 -.388E-03 0.155E-02
0.217E+02 -.371E+02 0.334E+02 -.235E+02 0.412E+02 -.370E+02 0.177E+01 -.394E+01 0.346E+01 0.347E-04 -.209E-02 0.223E-03
0.294E+02 -.120E+02 0.267E+02 -.335E+02 0.148E+02 -.292E+02 0.413E+01 -.275E+01 0.240E+01 0.114E-03 -.710E-03 -.186E-02
-.134E+02 -.743E+00 -.369E+02 0.157E+02 0.169E+00 0.418E+02 -.235E+01 0.522E+00 -.486E+01 0.107E-02 0.226E-02 0.359E-03
-.904E+01 0.395E+02 0.588E+01 0.112E+02 -.445E+02 -.666E+01 -.220E+01 0.503E+01 0.815E+00 -.509E-03 -.733E-03 -.106E-03
-.368E+02 -.163E+02 0.335E+01 0.416E+02 0.192E+02 -.342E+01 -.470E+01 -.273E+01 0.173E+00 0.736E-03 0.252E-03 -.950E-03
-.210E+02 -.274E+02 -.132E+02 0.249E+02 0.292E+02 0.160E+02 -.401E+01 -.191E+01 -.295E+01 0.168E-02 0.282E-03 0.274E-02
0.444E+02 0.284E+01 -.303E+02 -.487E+02 -.469E+01 0.333E+02 0.436E+01 0.188E+01 -.300E+01 0.426E-03 -.275E-02 -.304E-03
0.192E+02 0.284E+02 -.179E+02 -.216E+02 -.329E+02 0.206E+02 0.238E+01 0.423E+01 -.275E+01 0.536E-04 -.143E-03 -.837E-03
0.179E+02 -.540E+02 -.898E+01 -.186E+02 0.601E+02 0.970E+01 0.783E+00 -.679E+01 -.693E+00 0.134E-02 0.584E-03 0.550E-03
-.215E+01 -.464E+02 0.102E+01 0.522E+00 0.514E+02 -.114E+01 0.166E+01 -.502E+01 0.314E-01 0.964E-03 0.905E-03 0.467E-03
0.296E+02 0.186E+02 0.283E+02 -.342E+02 -.188E+02 -.310E+02 0.452E+01 0.135E+00 0.281E+01 0.879E-03 0.482E-03 -.644E-04
0.272E+02 -.772E+01 0.683E+01 -.287E+02 0.106E+02 -.697E+01 0.153E+01 -.289E+01 0.117E+00 -.907E-04 0.269E-02 -.128E-02
0.678E+01 0.427E+01 0.129E+02 -.677E+01 -.443E+01 -.157E+02 -.300E-01 0.123E+00 0.293E+01 0.210E-03 0.132E-02 0.886E-03
0.573E+00 0.859E+01 -.720E+01 0.970E+00 -.114E+02 0.783E+01 -.159E+01 0.274E+01 -.587E+00 -.270E-04 0.265E-02 -.225E-03
0.173E+02 0.159E+02 -.154E+00 -.189E+02 -.185E+02 -.235E+00 0.169E+01 0.272E+01 0.143E+00 -.695E-03 0.170E-02 0.102E-02
-.242E+01 -.256E+02 -.184E+02 0.350E+01 0.282E+02 0.193E+02 -.574E+00 -.277E+01 -.868E+00 -.207E-03 -.345E-02 0.722E-03
0.104E+02 0.502E+01 -.242E+02 -.115E+02 -.385E+01 0.270E+02 0.116E+01 -.124E+01 -.280E+01 -.702E-03 0.386E-02 0.165E-02
0.186E+02 -.226E+02 -.191E+02 -.200E+02 0.250E+02 0.199E+02 0.164E+01 -.251E+01 -.879E+00 -.897E-03 -.260E-02 0.119E-02
-.297E+02 -.332E+02 -.372E+02 0.307E+02 0.367E+02 0.410E+02 -.889E+00 -.324E+01 -.417E+01 0.131E-02 -.303E-02 0.641E-03
0.230E+02 0.503E+00 0.547E+02 -.250E+02 -.935E+00 -.612E+02 0.184E+01 0.533E+00 0.656E+01 -.831E-03 -.785E-03 0.192E-02
-.245E+02 0.105E+02 0.226E+02 0.290E+02 -.120E+02 -.263E+02 -.467E+01 0.145E+01 0.408E+01 0.219E-03 -.406E-02 0.244E-04
-----------------------------------------------------------------------------------------------
0.473E+02 -.915E+02 -.261E+02 0.185E-12 0.469E-12 -.217E-12 -.473E+02 0.915E+02 0.261E+02 0.271E-02 0.509E-02 -.388E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84973 6.79875 9.13130 0.017622 0.108253 -0.154748
7.94978 5.93940 7.15218 0.068138 0.005656 0.006115
3.87183 4.38856 0.50114 0.075431 -0.266885 0.095021
2.32740 7.60860 2.36452 0.139880 0.118587 0.017795
7.03880 8.27660 0.33773 -0.260369 -0.010621 0.075642
5.64999 5.71959 7.25003 0.066238 -0.058034 0.423476
2.42423 1.21603 4.81014 -0.126664 0.012115 -0.084936
5.59918 4.34787 2.98283 0.204097 0.086244 -0.110309
5.40543 0.96377 9.46838 -0.104985 0.069576 0.440752
0.44846 5.04183 5.32698 0.130836 -0.008770 -0.072467
4.47616 0.23965 6.88660 0.389040 0.278584 0.195741
2.23266 2.35732 9.78190 0.251684 -0.170074 0.132974
9.95928 1.52508 8.75629 -0.003966 0.192912 0.030466
8.65664 8.82245 4.05751 0.001096 0.284218 -0.120219
5.75223 1.41665 2.13128 -0.229487 0.192454 -0.302891
9.94498 6.98333 0.43686 0.414488 -0.161642 0.168323
8.85869 3.84024 7.31607 -0.038565 0.001341 -0.098824
6.08536 2.74626 7.23078 -0.097553 -0.072132 0.038742
1.70768 0.64833 1.97590 0.066306 -0.172869 -0.175256
5.62384 8.08437 5.42918 -0.184517 0.026379 0.041753
0.21601 9.86794 6.29990 0.152838 -0.247909 0.051805
4.95657 8.76627 2.61070 0.305843 0.378886 -0.068316
0.23184 7.30296 7.60012 -0.104400 -0.225404 -0.258154
8.51122 5.83302 2.96511 -0.010973 -0.171124 0.204248
9.03504 1.30986 1.62131 0.091475 0.451572 0.145574
6.38541 6.93581 9.78214 -0.037540 0.095518 -0.013888
3.82305 5.85939 9.98170 -0.072468 0.137157 -0.137580
5.28233 4.39011 1.33486 0.063918 -0.068683 0.457679
2.62544 0.52906 3.31149 -0.094764 0.024796 0.200967
2.40437 1.01251 0.54837 -0.108235 0.001353 0.184672
3.63585 3.21266 9.49831 -0.057640 -0.042385 -0.021266
5.23035 4.12870 7.07833 -0.090651 -0.023509 -0.056436
6.29037 8.24160 1.81518 -0.298616 0.084362 0.166131
5.37356 6.53732 5.87193 -0.007814 0.239685 -0.308508
4.16131 0.56021 8.46697 0.058633 -0.081380 -0.116065
4.83050 1.34587 0.78337 0.047821 -0.167520 -0.052387
8.59712 7.44232 3.21611 0.018340 -0.101227 0.073068
6.17704 2.27011 8.78956 0.040592 0.002254 -0.105769
5.45968 1.49294 6.37649 -0.083402 -0.142342 -0.031364
0.51501 6.74802 9.10897 -0.004839 -0.034975 -0.065601
1.39834 1.83898 8.46510 -0.078302 -0.154430 0.145436
0.99921 8.73675 7.30092 -0.170603 0.026529 0.016704
8.72031 7.36955 7.54600 0.168792 0.067775 0.081721
1.12077 7.35680 1.31423 -0.267145 -0.152308 -0.041740
7.57626 3.02657 6.62675 0.108857 0.001946 -0.017605
9.26763 3.02793 8.67604 -0.149253 -0.001804 0.154020
7.00172 5.19809 3.23366 -0.136134 -0.151174 -0.101383
4.71315 8.02662 4.04959 0.119147 0.119082 -0.032562
5.14175 8.90190 6.80346 -0.021552 -0.067522 -0.206181
9.92743 8.79967 5.12401 -0.038774 -0.103357 0.015165
3.57731 8.55379 1.74636 0.027092 -0.068135 0.128665
5.34048 0.13741 3.04222 0.216906 -0.437520 -0.106710
0.65509 6.21768 6.45046 -0.091483 0.224114 0.247287
10.08182 3.73570 6.20723 -0.026743 -0.120774 0.056900
9.56841 5.19794 4.05832 -0.147983 0.061295 -0.144014
9.74406 0.90841 0.12869 -0.268204 -0.000646 0.204256
6.63991 9.76553 9.47593 0.202340 -0.100604 -0.142367
8.94775 0.30058 3.20681 -0.000531 0.266117 -0.393870
1.38018 3.68609 0.58459 0.016413 0.048644 -0.049561
9.18098 0.40826 7.50434 -0.151420 0.081959 0.153021
7.21179 8.97044 5.19178 -0.132818 -0.055054 0.093106
7.34415 1.88943 1.46994 0.212428 0.090978 -0.388280
8.98016 5.57756 1.17884 -0.062214 -0.106953 -0.124531
8.76614 8.22734 0.36297 -0.181229 0.285202 -0.017608
3.23343 0.09973 5.81942 -0.298749 -0.243189 -0.322950
1.91619 4.87525 4.54767 0.199549 -0.103708 -0.105232
4.33486 4.87879 3.99447 -0.303148 0.604861 -0.007572
5.59283 2.66548 3.28367 -0.172242 -0.043636 0.671999
0.85572 1.10179 5.50144 0.061516 -0.079798 -0.185502
3.19272 2.71454 4.59107 0.168192 -0.228302 0.229429
2.48256 4.11449 1.46812 -0.052794 0.041342 -0.013022
3.18643 4.13569 4.49618 -0.260310 0.143600 -0.267131
9.15733 9.15693 0.16444 -0.003346 -0.077208 -0.006557
2.83683 9.31115 5.85218 0.026985 0.262935 -0.149860
5.54009 2.31113 4.24514 0.325400 0.211792 -0.002102
7.19150 2.58784 0.63555 0.037791 -0.056886 -0.037370
0.35687 1.97158 5.72499 0.107836 0.080081 -0.031396
2.25371 4.93257 2.03028 -0.060916 0.099838 -0.056634
6.55995 9.32401 8.46666 0.043341 0.007744 -0.007657
8.08983 0.89294 3.58400 0.001241 -0.068802 0.151617
1.03441 4.47684 10.06393 -0.031707 0.076477 -0.094449
8.36540 0.96288 7.03108 -0.025148 0.072884 -0.092843
7.67931 8.86523 6.18120 -0.051334 -0.049616 0.088231
9.41941 4.58883 1.03089 -0.043259 0.037283 0.030879
7.58774 0.14856 9.44856 0.048104 0.153167 0.095302
9.78948 0.68964 3.81577 -0.092718 -0.112767 -0.147656
0.52760 3.32953 1.16670 0.030505 0.020165 0.024589
8.72555 9.74363 8.05326 -0.028351 -0.202884 -0.029178
4.21334 5.90612 4.08035 0.068813 -0.755584 0.025849
6.85229 10.01645 5.18378 0.032626 -0.097100 -0.087951
8.03865 5.57111 0.59799 -0.047781 -0.079796 0.121302
4.18593 8.12118 9.08173 0.050361 -0.033875 -0.029225
8.00772 5.88566 5.65514 -0.020165 -0.032080 0.092048
2.99949 6.32780 2.59067 -0.047440 -0.055422 0.039236
0.98575 9.52119 1.90389 0.045059 0.152597 -0.245192
9.43788 2.69232 2.00795 0.505659 -0.108825 0.035234
1.80960 8.17695 3.62642 0.018333 -0.067230 -0.031259
0.76652 1.74632 2.29850 0.257827 -0.128734 -0.047015
7.55010 2.54074 2.33649 0.107772 0.257004 -0.304248
1.64519 4.79605 3.56119 -0.089495 0.100808 0.051997
3.97233 2.45610 3.94338 -0.242463 -0.014914 0.318455
-----------------------------------------------------------------------------------
total drift: -0.002381 0.002222 -0.017023
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.6109534556 eV
energy without entropy= -657.6509046023 energy(sigma->0) = -657.62427050
d Force = 0.2058491E-01[-0.349E-02, 0.447E-01] d Energy = 0.2036342E-01 0.221E-03
d Force = 0.3956771E+01[ 0.398E+01, 0.393E+01] d Ewald = 0.3957455E+01-0.684E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.8273551E-01 (-0.3541520E+01)
number of electron 386.0000053 magnetization
augmentation part 18.9877761 magnetization
free energy = -0.657693686456E+03 energy without entropy= -0.657735359475E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.5461655E-01 (-0.7093914E-01)
number of electron 386.0000053 magnetization
augmentation part 18.9978546 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8922
0.8922
free energy = -0.657748303004E+03 energy without entropy= -0.657789160769E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.7683923E-02 (-0.2017355E-02)
number of electron 386.0000053 magnetization
augmentation part 18.9953219 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3930
1.0042 1.7817
free energy = -0.657740619081E+03 energy without entropy= -0.657782778786E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2574145E-02 (-0.1241534E-02)
number of electron 386.0000053 magnetization
augmentation part 18.9909126 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.0804 0.9657 0.7032
free energy = -0.657738044937E+03 energy without entropy= -0.657779849261E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.3967814E-04 (-0.3374723E-03)
number of electron 386.0000053 magnetization
augmentation part 18.9929187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.2099 0.9733 0.9733 0.5716
free energy = -0.657738005258E+03 energy without entropy= -0.657780872243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.7214188E-04 (-0.8786484E-04)
number of electron 386.0000053 magnetization
augmentation part 18.9929122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
2.3614 1.1341 1.1341 0.7038 0.5984
free energy = -0.657737933117E+03 energy without entropy= -0.657780643055E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.1178657E-04 (-0.1863297E-04)
number of electron 386.0000053 magnetization
augmentation part 18.9930481 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2398
2.4908 1.2952 1.2952 0.8965 0.8965 0.5644
free energy = -0.657737921330E+03 energy without entropy= -0.657780772753E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.1992898E-04 (-0.3145123E-05)
number of electron 386.0000053 magnetization
augmentation part 18.9931173 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2563
2.5721 1.5770 1.2184 1.0331 1.0331 0.5869 0.7733
free energy = -0.657737901401E+03 energy without entropy= -0.657781023063E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 22( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.5867969E-05 (-0.3734476E-05)
number of electron 386.0000053 magnetization
augmentation part 18.9931173 magnetization
free energy = -0.657737895533E+03 energy without entropy= -0.657781202064E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8622 2 -85.5350 3 -86.4489 4 -85.9203 5 -86.3335
6 -86.0220 7 -85.8910 8 -86.4227 9 -86.4823 10 -86.6194
11 -86.5470 12 -86.2663 13 -86.7508 14 -85.9824 15 -86.0266
16 -86.2315 17 -86.5442 18 -86.9938 19 -85.6972 20 -86.5317
21 -86.3275 22 -86.8827 23 -86.9213 24 -86.5963 25 -85.7697
26 -72.5545 27 -72.6244 28 -72.6642 29 -72.2076 30 -72.3249
31 -72.5151 32 -72.9337 33 -72.7130 34 -72.6395 35 -72.7371
36 -72.5738 37 -72.4995 38 -72.6690 39 -73.0275 40 -72.5161
41 -72.6667 42 -72.5999 43 -72.6510 44 -72.5521 45 -72.9080
46 -72.8459 47 -72.6663 48 -72.8490 49 -72.6568 50 -72.2978
51 -72.6796 52 -72.7049 53 -72.7356 54 -72.8213 55 -72.6243
56 -73.0699 57 -50.0614 58 -50.0749 59 -50.5678 60 -50.2106
61 -49.9949 62 -49.6334 63 -50.0230 64 -64.7621 65 -64.6240
66 -64.4599 67 -64.5160 68 -64.8144 69 -64.6303 70 -64.4374
71 -64.9438 72 -29.0188 73 -35.6586 74 -35.9107 75 -36.0215
76 -34.0281 77 -35.3826 78 -35.6332 79 -34.4029 80 -34.4029
81 -33.7207 82 -34.4358 83 -34.2296 84 -34.1513 85 -34.4939
86 -33.9531 87 -33.9466 88 -34.4825 89 -35.1200 90 -34.2924
91 -34.1412 92 -32.5627 93 -32.6852 94 -32.6521 95 -32.6867
96 -32.2780 97 -32.3942 98 -32.9769 99 -34.3256 100 -35.7070
101 -35.1639
E-fermi : 2.6041 XC(G=0): -9.1466 alpha+bet :-10.1318
Fermi energy: 2.6040596282
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2399 2.00000
2 -17.9575 2.00000
3 -17.8634 2.00000
4 -17.7340 2.00000
5 -17.6247 2.00000
6 -17.4856 2.00000
7 -17.4493 2.00000
8 -17.3413 2.00000
9 -17.1984 2.00000
10 -17.1610 2.00000
11 -17.0365 2.00000
12 -16.9889 2.00000
13 -16.9551 2.00000
14 -16.8947 2.00000
15 -16.8031 2.00000
16 -16.7772 2.00000
17 -16.6949 2.00000
18 -16.6632 2.00000
19 -16.5919 2.00000
20 -16.5775 2.00000
21 -16.5092 2.00000
22 -16.4860 2.00000
23 -16.4559 2.00000
24 -16.4019 2.00000
25 -16.3667 2.00000
26 -16.3549 2.00000
27 -16.2828 2.00000
28 -16.2549 2.00000
29 -16.2204 2.00000
30 -16.1660 2.00000
31 -16.0668 2.00000
32 -13.9871 2.00000
33 -13.8184 2.00000
34 -13.3266 2.00000
35 -13.1481 2.00000
36 -12.9025 2.00000
37 -12.4790 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4356.79295 -4058.89119 -3709.36062 543.68031 -196.68263 161.98338
Hartree 2509.45211 2634.47284 2894.54041 72.70154 -99.02158 51.36137
E(xc) -1667.44479 -1667.52878 -1667.99172 0.53989 -0.36994 0.48564
Local -3464.20605 -3838.73710 -4450.07702 -561.38787 290.86868 -181.44369
n-local -135.01479 -121.75411 -126.04420 19.55627 -1.27141 -5.76915
augment 94.79785 91.97749 90.63578 -4.27754 -0.16848 -0.63195
Kinetic 6553.81290 6474.81027 6479.81666 -89.21154 7.54043 -22.09117
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.0753606 6.8204894 3.9903710 -18.3989339 0.8950721 3.8944342
in kB 41.3622073 10.4194548 6.0959687 -28.1074934 1.3673745 5.9494090
external PRESSURE = 19.2925436 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.291E+02 0.723E+02 -.497E+01 -.319E+02 -.791E+02 0.513E+01 0.271E+01 0.661E+01 -.306E+00 0.235E-03 -.160E-02 0.134E-03
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0.285E+02 -.442E+02 0.207E+01 -.316E+02 0.501E+02 -.663E+00 0.326E+01 -.590E+01 -.145E+01 -.889E-03 0.334E-02 0.148E-03
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0.105E+02 0.518E+01 -.243E+02 -.116E+02 -.404E+01 0.270E+02 0.114E+01 -.122E+01 -.279E+01 0.237E-03 -.155E-02 -.971E-03
0.186E+02 -.226E+02 -.190E+02 -.200E+02 0.250E+02 0.199E+02 0.165E+01 -.252E+01 -.898E+00 0.200E-03 0.165E-02 -.921E-03
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0.231E+02 0.102E+00 0.543E+02 -.250E+02 -.440E+00 -.605E+02 0.184E+01 0.460E+00 0.646E+01 0.527E-03 -.370E-03 0.519E-03
-.255E+02 0.110E+02 0.199E+02 0.301E+02 -.125E+02 -.235E+02 -.485E+01 0.151E+01 0.383E+01 0.600E-03 0.206E-02 -.492E-03
-----------------------------------------------------------------------------------------------
0.487E+02 -.949E+02 -.271E+02 0.572E-12 0.178E-13 -.103E-12 -.487E+02 0.949E+02 0.271E+02 -.143E-02 0.189E-01 -.550E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84723 6.79873 9.12836 0.061072 0.176584 -0.204685
7.94794 5.93673 7.15556 0.088346 0.028492 0.035721
3.87734 4.38517 0.50042 -0.075808 -0.071108 -0.021177
2.32675 7.60875 2.36155 0.105711 -0.030233 0.180071
7.03345 8.27564 0.34263 -0.079369 0.110659 -0.057888
5.65034 5.71546 7.25734 -0.005018 0.079472 0.076496
2.41734 1.21382 4.80157 -0.069208 0.047664 -0.081144
5.60246 4.34064 2.97986 -0.208426 0.285863 0.270010
5.40127 0.96446 9.47584 0.103095 -0.076413 0.010394
0.44951 5.04005 5.32803 0.166044 0.045981 0.076012
4.47632 0.24129 6.88569 0.095334 0.058817 -0.124906
2.23580 2.35556 9.78409 0.107233 -0.123281 0.077269
9.95380 1.52622 8.75994 -0.072633 -0.018827 0.098836
8.65862 8.82388 4.06110 -0.055898 0.113755 -0.248259
5.75583 1.42682 2.13128 -0.017156 0.228688 0.157422
9.94149 6.97821 0.44416 0.251211 0.006393 0.044675
8.85948 3.83846 7.31747 -0.087657 -0.033876 0.015043
6.08098 2.74483 7.22485 0.036109 -0.007311 0.137149
1.71129 0.64148 1.96730 0.012033 -0.218544 0.126344
5.61601 8.08200 5.42626 -0.074603 0.025457 -0.021202
0.22245 9.86416 6.30469 -0.022872 -0.063665 0.006049
4.95843 8.77680 2.60756 -0.039487 0.056305 0.126073
0.22574 7.30039 7.60098 -0.074187 -0.051825 0.006395
8.51396 5.82499 2.97046 -0.178721 0.015405 0.077417
9.03400 1.32842 1.62231 0.073655 0.260280 0.149406
6.37998 6.94002 9.77738 0.035910 0.088264 0.063936
3.82231 5.86014 9.97178 -0.126610 -0.209753 0.067920
5.28666 4.38608 1.33417 0.038085 -0.119437 0.415564
2.61743 0.50962 3.31330 -0.115054 0.037978 0.000780
2.41293 1.01612 0.55275 -0.016178 -0.012026 0.024704
3.64145 3.20154 9.50110 0.014990 0.033274 0.015535
5.22117 4.12720 7.07286 -0.009298 -0.098781 -0.033941
6.28109 8.24642 1.81600 -0.085493 -0.014810 0.015395
5.37508 6.53590 5.86869 0.033150 0.032278 -0.046537
4.16363 0.55404 8.46582 0.029174 -0.022880 -0.007591
4.84104 1.33418 0.79078 -0.166049 -0.075488 -0.078082
8.59358 7.43684 3.21880 0.020412 -0.027761 0.132797
6.17599 2.26666 8.78586 -0.015330 0.025138 -0.102828
5.45971 1.48937 6.37462 -0.055443 -0.082899 -0.075132
0.50672 6.74640 9.11469 0.030597 -0.024818 -0.190374
1.39114 1.83278 8.47417 0.061510 -0.117665 0.161157
0.99728 8.73883 7.30652 -0.155710 -0.148348 0.087846
8.71524 7.36858 7.55401 0.124865 0.041259 0.039806
1.11300 7.34931 1.32047 -0.156985 -0.131203 0.013985
7.57931 3.02330 6.62518 -0.053276 0.003800 0.017259
9.26335 3.02329 8.68244 -0.210991 0.191402 0.056772
6.99929 5.18840 3.23421 0.041182 -0.099896 -0.082065
4.71272 8.02001 4.04376 0.124255 0.250779 -0.146057
5.13848 8.89857 6.79843 -0.107681 0.068481 -0.108094
9.92896 8.79513 5.12842 -0.061028 -0.064601 -0.005877
3.57627 8.54342 1.74475 0.171774 0.117437 0.086489
5.34814 0.13827 3.04083 0.270265 -0.170484 -0.138803
0.64665 6.22075 6.45607 -0.027246 -0.018613 0.004228
10.08098 3.73387 6.21005 0.050286 -0.082678 0.004990
9.56837 5.20092 4.06318 -0.084189 -0.035753 -0.087927
9.72364 0.89813 0.13106 -0.165168 0.125891 0.113240
6.64593 9.76924 9.47410 0.063548 -0.038294 0.125568
8.95084 0.30012 3.19575 0.002108 0.221414 -0.286896
1.38272 3.69009 0.58151 0.042032 -0.019944 -0.093456
9.17886 0.41146 7.50570 -0.104723 -0.006901 0.082012
7.20789 8.96582 5.19216 -0.050134 -0.037586 0.068141
7.34738 1.93432 1.47758 0.249854 0.174417 -0.126147
8.97602 5.57322 1.17859 -0.050949 -0.052748 0.046196
8.76447 8.23053 0.36623 -0.227081 0.084073 0.023957
3.23241 0.10143 5.80201 0.266403 0.081674 0.099007
1.91785 4.87480 4.54852 -0.109157 -0.052567 -0.231478
4.31871 4.89011 3.98879 0.316677 -0.208190 -0.344404
5.57584 2.66352 3.30390 -0.004192 0.030664 -0.077132
0.85704 1.09838 5.50059 -0.112703 0.030041 -0.131384
3.18751 2.70891 4.58283 0.141505 0.136891 0.304144
2.47957 4.12431 1.46134 0.091191 0.069180 0.042340
3.18396 4.13999 4.48923 -0.256915 -0.254152 -0.230633
9.15730 9.15645 0.15895 -0.011107 -0.045589 0.004757
2.83520 9.32534 5.84324 -0.125592 -0.164253 -0.147197
5.56833 2.31058 4.25386 0.285213 0.034158 0.458333
7.19147 2.58894 0.60814 0.069299 0.014839 0.076550
0.36037 1.97253 5.72531 0.141151 -0.043852 -0.043831
2.25429 4.94930 2.01679 -0.054478 0.068221 -0.069747
6.55942 9.32868 8.47128 0.065056 -0.040907 -0.164682
8.09485 0.88894 3.58029 -0.029100 -0.036460 0.183116
1.03449 4.47745 10.06208 -0.059449 0.116722 -0.162511
8.36267 0.96547 7.03071 0.003210 0.039281 -0.082004
7.67652 8.86205 6.18234 -0.078667 -0.039868 0.063090
9.41672 4.58839 1.03334 -0.004045 -0.063177 -0.007914
7.58948 0.15855 9.45316 0.063969 0.122318 0.074434
9.79356 0.67886 3.81194 -0.107242 -0.077390 -0.176595
0.53244 3.33252 1.16363 0.000523 0.007642 0.039214
8.72681 9.74088 8.05093 -0.030591 -0.155200 -0.037265
4.21659 5.90101 4.08452 -0.050685 -0.104305 0.073692
6.85084 10.01159 5.17914 0.022521 -0.067449 -0.065226
8.03464 5.56702 0.60357 -0.116188 -0.084559 0.071677
4.18557 8.11815 9.08434 0.016720 0.027641 -0.054624
8.00620 5.88486 5.66023 -0.019601 -0.033067 0.070582
2.99973 6.32367 2.59024 -0.097899 0.019451 0.021744
0.98271 9.52159 1.88700 0.044486 0.101963 -0.254605
9.47889 2.69613 2.00284 0.391355 -0.095071 0.061817
1.81054 8.17474 3.62908 0.030198 -0.083102 -0.091889
0.77745 1.73947 2.29647 0.243860 -0.101345 -0.046293
7.56648 2.60278 2.34400 -0.040746 0.076455 -0.649963
1.63938 4.80584 3.55837 -0.008702 0.121240 0.213113
3.99441 2.44240 3.97482 -0.274457 0.024873 0.241783
-----------------------------------------------------------------------------------
total drift: -0.006393 0.002047 -0.010765
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.7378955331 eV
energy without entropy= -657.7812020638 energy(sigma->0) = -657.75233104
d Force = 0.1272948E+00[ 0.538E-01, 0.201E+00] d Energy = 0.1269421E+00 0.353E-03
d Force = 0.1129601E+01[ 0.124E+01, 0.102E+01] d Ewald = 0.1129907E+01-0.306E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.126942 1 .order -0.127295 -0.200759 -0.053831
(g-gl).g = 0.417E+00 g.g = 0.414E+00 gl.gl = 0.561E+00
g(Force) = 0.414E+00 g(Stress)= 0.000E+00 ortho =-0.152E-01
gamma = 0.74377
trial = 0.49896
opt step = 0.68545 (harmonic = 0.68176) maximal distance =0.08522401
next E = -657.747937 (d E = -0.13698)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.3590933E-02 (-0.4942095E+00)
number of electron 386.0000052 magnetization
augmentation part 18.9938091 magnetization
free energy = -0.657741492334E+03 energy without entropy= -0.657785788191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.7566107E-02 (-0.9832521E-02)
number of electron 386.0000052 magnetization
augmentation part 18.9961370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8895
0.8895
free energy = -0.657749058441E+03 energy without entropy= -0.657793312568E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.1086898E-02 (-0.2830739E-03)
number of electron 386.0000052 magnetization
augmentation part 18.9961280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3715
1.0087 1.7344
free energy = -0.657747971543E+03 energy without entropy= -0.657793052975E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.3805587E-03 (-0.1659523E-03)
number of electron 386.0000052 magnetization
augmentation part 18.9948180 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2255
2.0698 0.9810 0.6259
free energy = -0.657747590984E+03 energy without entropy= -0.657793042246E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.4384415E-04 (-0.5654463E-04)
number of electron 386.0000052 magnetization
augmentation part 18.9955889 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1612
2.1959 0.9596 0.9596 0.5296
free energy = -0.657747547140E+03 energy without entropy= -0.657793837710E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.3097203E-04 (-0.1472051E-04)
number of electron 386.0000052 magnetization
augmentation part 18.9955655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.3467 1.1288 1.1288 0.7245 0.5362
free energy = -0.657747516168E+03 energy without entropy= -0.657794134503E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2656147E-04 (-0.4245954E-05)
number of electron 386.0000052 magnetization
augmentation part 18.9955836 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.4895 1.2877 1.2877 0.8694 0.8694 0.5359
free energy = -0.657747489606E+03 energy without entropy= -0.657794612379E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3976
total energy-change (2. order) : 0.3361177E-04 (-0.2096109E-05)
number of electron 386.0000052 magnetization
augmentation part 18.9956033 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2102
2.5296 1.4371 1.2827 0.9957 0.9957 0.5510 0.6798
free energy = -0.657747455995E+03 energy without entropy= -0.657795245206E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.2041559E-04 (-0.3714070E-05)
number of electron 386.0000052 magnetization
augmentation part 18.9955918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0723
2.5353 1.5056 1.2330 0.9947 0.9947 0.5515 0.6757 0.0879
free energy = -0.657747435579E+03 energy without entropy= -0.657795663464E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 23( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) : 0.8792991E-05 (-0.5243579E-06)
number of electron 386.0000052 magnetization
augmentation part 18.9955918 magnetization
free energy = -0.657747426786E+03 energy without entropy= -0.657795820009E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8617 2 -85.5436 3 -86.4813 4 -85.9117 5 -86.3300
6 -86.0310 7 -85.8481 8 -86.4442 9 -86.4943 10 -86.6426
11 -86.5392 12 -86.2810 13 -86.7392 14 -85.9797 15 -86.0560
16 -86.2194 17 -86.5529 18 -87.0065 19 -85.6874 20 -86.5065
21 -86.3052 22 -86.8753 23 -86.9201 24 -86.6048 25 -85.7690
26 -72.5607 27 -72.6370 28 -72.7027 29 -72.1871 30 -72.3501
31 -72.5417 32 -72.9455 33 -72.7215 34 -72.6241 35 -72.7393
36 -72.6267 37 -72.4795 38 -72.6679 39 -73.0365 40 -72.5026
41 -72.6707 42 -72.5937 43 -72.6503 44 -72.5530 45 -72.9102
46 -72.8513 47 -72.6802 48 -72.8243 49 -72.6377 50 -72.2860
51 -72.6753 52 -72.7134 53 -72.7475 54 -72.8332 55 -72.6511
56 -73.0628 57 -50.0482 58 -50.0669 59 -50.5764 60 -50.1893
61 -49.9786 62 -49.6611 63 -50.0263 64 -64.7383 65 -64.5611
66 -64.4838 67 -64.5201 68 -64.8292 69 -64.5754 70 -64.4288
71 -64.9620 72 -29.0122 73 -35.6343 74 -35.9082 75 -36.0847
76 -34.0357 77 -35.3384 78 -35.6365 79 -34.4056 80 -34.4005
81 -33.7378 82 -34.4131 83 -34.2087 84 -34.1682 85 -34.4806
86 -33.9368 87 -33.9635 88 -34.4575 89 -35.1789 90 -34.2791
91 -34.1551 92 -32.5680 93 -32.6935 94 -32.6311 95 -32.6830
96 -32.3055 97 -32.3738 98 -32.9703 99 -34.2999 100 -35.7055
101 -35.1420
E-fermi : 2.5921 XC(G=0): -9.1465 alpha+bet :-10.1318
Fermi energy: 2.5921237101
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.8685 2.00000
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171 0.4830 2.00000
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188 1.9242 2.00002
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190 2.2632 2.04202
191 2.3122 2.06358
192 2.4380 1.96440
193 2.4526 1.91803
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204 8.1840 0.00000
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206 8.3157 0.00000
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212 8.8041 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -17.8860 2.00000
4 -17.7497 2.00000
5 -17.5922 2.00000
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25 -16.3791 2.00000
26 -16.3469 2.00000
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28 -16.2603 2.00000
29 -16.2288 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4358.97757 -4054.61221 -3711.93521 545.42678 -194.39414 160.86429
Hartree 2507.55393 2637.11835 2893.15750 73.03074 -98.06689 49.62642
E(xc) -1667.46253 -1667.53296 -1668.00413 0.53715 -0.37164 0.49045
Local -3459.89190 -3845.33762 -4446.27055 -563.20244 287.57421 -178.17647
n-local -135.16343 -121.96430 -126.31088 19.71001 -1.19067 -5.70879
augment 94.80632 91.98280 90.66274 -4.29673 -0.17568 -0.64962
Kinetic 6553.84146 6474.74060 6480.10017 -89.61461 7.61805 -22.87615
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.1773509 6.8657337 3.8707176 -18.4090937 0.9932466 3.5701173
in kB 41.5180149 10.4885731 5.9131780 -28.1230143 1.5173527 5.4539599
external PRESSURE = 19.3065887 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.610E+02 -.352E+02 0.959E+02 -.626E+02 0.367E+02 -.983E+02 0.169E+01 -.127E+01 0.221E+01 0.768E-03 -.142E-01 0.780E-03
0.429E+02 0.565E+02 -.192E+02 -.457E+02 -.606E+02 0.143E+02 0.290E+01 0.409E+01 0.495E+01 -.686E-02 -.761E-02 0.254E-02
0.242E+01 -.420E+02 0.161E+02 -.760E+01 0.434E+02 -.133E+02 0.506E+01 -.138E+01 -.285E+01 -.330E-02 0.458E-02 0.418E-02
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-----------------------------------------------------------------------------------------------
0.493E+02 -.962E+02 -.275E+02 -.274E-12 -.130E-12 -.192E-12 -.493E+02 0.962E+02 0.274E+02 -.132E-01 0.249E-01 0.150E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84630 6.79872 9.12726 0.080590 0.213314 -0.215017
7.94726 5.93573 7.15682 0.104766 0.045412 0.046435
3.87940 4.38390 0.50015 -0.122477 -0.004170 -0.071686
2.32650 7.60881 2.36045 0.090081 -0.079047 0.241192
7.03144 8.27528 0.34446 -0.009692 0.161914 -0.105773
5.65047 5.71391 7.26008 -0.035852 0.121593 -0.059353
2.41476 1.21299 4.79836 -0.076510 0.018979 -0.033881
5.60368 4.33793 2.97875 -0.344251 0.349715 0.398994
5.39971 0.96471 9.47862 0.178022 -0.135956 -0.157089
0.44990 5.03938 5.32842 0.167223 0.066870 0.139820
4.47638 0.24190 6.88535 -0.046924 -0.031882 -0.275611
2.23698 2.35490 9.78491 0.049999 -0.117169 0.048554
9.95175 1.52664 8.76131 -0.097826 -0.107294 0.117427
8.65936 8.82441 4.06245 -0.071643 0.059465 -0.290406
5.75717 1.43062 2.13128 0.064572 0.239167 0.329976
9.94019 6.97629 0.44688 0.188703 0.072904 -0.002576
8.85978 3.83779 7.31799 -0.105511 -0.057055 0.058027
6.07935 2.74429 7.22263 0.085959 0.004139 0.172996
1.71263 0.63892 1.96409 -0.008162 -0.239728 0.249800
5.61308 8.08112 5.42517 -0.038069 0.045582 -0.043002
0.22486 9.86274 6.30648 -0.069557 0.040552 -0.032205
4.95913 8.78074 2.60639 -0.172436 -0.062850 0.203665
0.22346 7.29943 7.60130 -0.059097 0.026962 0.105298
8.51499 5.82199 2.97246 -0.240869 0.092871 0.027402
9.03361 1.33535 1.62268 0.067748 0.184644 0.155365
6.37795 6.94160 9.77560 0.060140 0.081477 0.090650
3.82203 5.86043 9.96808 -0.148695 -0.342519 0.143501
5.28827 4.38458 1.33392 0.023389 -0.136166 0.401130
2.61444 0.50235 3.31398 -0.120673 0.048788 -0.089749
2.41612 1.01747 0.55439 0.019879 -0.012964 -0.037383
3.64353 3.19738 9.50214 0.042150 0.067600 0.033028
5.21774 4.12664 7.07081 0.022227 -0.118253 -0.024819
6.27762 8.24822 1.81630 -0.002263 -0.055849 -0.044017
5.37565 6.53537 5.86747 0.047253 -0.054190 0.054601
4.16450 0.55173 8.46538 0.024276 0.002012 0.042808
4.84499 1.32981 0.79355 -0.246021 -0.039290 -0.085468
8.59226 7.43479 3.21980 0.020852 -0.008174 0.151475
6.17559 2.26537 8.78448 -0.035977 0.036362 -0.101621
5.45972 1.48804 6.37392 -0.038349 -0.050039 -0.089390
0.50363 6.74580 9.11682 0.044677 -0.023955 -0.235507
1.38845 1.83047 8.47755 0.117193 -0.098942 0.172588
0.99656 8.73960 7.30862 -0.152363 -0.224309 0.119891
8.71334 7.36822 7.55701 0.103457 0.025043 0.022922
1.11009 7.34651 1.32280 -0.112968 -0.124160 0.035178
7.58046 3.02208 6.62459 -0.113412 0.008650 0.030792
9.26175 3.02156 8.68483 -0.235448 0.270781 0.019224
6.99838 5.18478 3.23442 0.103374 -0.080491 -0.072947
4.71256 8.01754 4.04158 0.126202 0.295840 -0.189584
5.13725 8.89733 6.79655 -0.130301 0.107706 -0.065341
9.92953 8.79343 5.13007 -0.074992 -0.058945 -0.017219
3.57588 8.53955 1.74414 0.226259 0.185925 0.069040
5.35100 0.13858 3.04031 0.291233 -0.067358 -0.150515
0.64350 6.22189 6.45817 -0.000703 -0.115350 -0.092291
10.08067 3.73319 6.21111 0.078497 -0.058799 -0.015007
9.56835 5.20203 4.06500 -0.056255 -0.073779 -0.064416
9.71601 0.89428 0.13194 -0.127788 0.177068 0.082154
6.64817 9.77063 9.47341 0.011774 -0.015364 0.227960
8.95200 0.29995 3.19162 0.002683 0.204961 -0.250308
1.38367 3.69158 0.58035 0.055347 -0.048505 -0.107009
9.17807 0.41266 7.50621 -0.090616 -0.040872 0.060402
7.20644 8.96410 5.19230 -0.019012 -0.033408 0.058385
7.34859 1.95110 1.48044 0.258170 0.211692 -0.050231
8.97448 5.57159 1.17850 -0.046375 -0.033447 0.110307
8.76385 8.23173 0.36745 -0.244086 0.006401 0.039525
3.23203 0.10207 5.79550 0.508401 0.214333 0.257298
1.91847 4.87463 4.54884 -0.219387 -0.036794 -0.282893
4.31268 4.89434 3.98666 0.535588 -0.524646 -0.465736
5.56949 2.66278 3.31147 0.048040 0.063375 -0.349893
0.85753 1.09710 5.50027 -0.187950 0.075355 -0.109455
3.18556 2.70680 4.57975 0.150581 0.285764 0.317080
2.47845 4.12798 1.45880 0.137335 0.084786 0.060139
3.18304 4.14159 4.48664 -0.256413 -0.405272 -0.211936
9.15728 9.15627 0.15689 -0.014452 -0.034250 0.008927
2.83459 9.33065 5.83990 -0.183928 -0.323265 -0.144693
5.57889 2.31037 4.25712 0.283109 -0.031354 0.621485
7.19146 2.58935 0.59790 0.084084 0.032062 0.134587
0.36168 1.97288 5.72543 0.155379 -0.102921 -0.053216
2.25450 4.95555 2.01175 -0.052827 0.057496 -0.071214
6.55921 9.33043 8.47301 0.072132 -0.059460 -0.225042
8.09672 0.88745 3.57890 -0.039789 -0.025159 0.195118
1.03453 4.47768 10.06140 -0.069732 0.133188 -0.187964
8.36165 0.96644 7.03057 0.014072 0.025413 -0.077928
7.67547 8.86086 6.18277 -0.088828 -0.035693 0.053440
9.41572 4.58822 1.03426 0.010151 -0.101414 -0.022439
7.59012 0.16228 9.45488 0.069463 0.109787 0.066433
9.79509 0.67483 3.81050 -0.113959 -0.064510 -0.185864
0.53425 3.33363 1.16248 -0.012849 0.003774 0.046192
8.72728 9.73985 8.05006 -0.032235 -0.136034 -0.040025
4.21780 5.89909 4.08609 -0.091093 0.159561 0.097588
6.85029 10.00977 5.17741 0.018046 -0.057043 -0.056588
8.03314 5.56549 0.60566 -0.142021 -0.086465 0.053051
4.18544 8.11701 9.08532 0.003467 0.049934 -0.065520
8.00563 5.88456 5.66213 -0.021222 -0.033295 0.062413
2.99982 6.32212 2.59008 -0.116218 0.045421 0.014516
0.98158 9.52174 1.88069 0.044095 0.083163 -0.258762
9.49422 2.69755 2.00093 0.347252 -0.091196 0.070191
1.81088 8.17391 3.63008 0.034499 -0.090254 -0.114266
0.78154 1.73692 2.29571 0.238162 -0.090702 -0.046287
7.57260 2.62596 2.34681 -0.095369 0.008869 -0.773206
1.63721 4.80949 3.55731 0.021043 0.128867 0.272237
4.00266 2.43728 3.98657 -0.298151 0.044474 0.221142
-----------------------------------------------------------------------------------
total drift: 0.002125 0.008606 -0.011703
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.7474267861 eV
energy without entropy= -657.7958200086 energy(sigma->0) = -657.76355786
d Force = 0.9732217E-02[-0.656E-03, 0.201E-01] d Energy = 0.9531253E-02 0.201E-03
d Force = 0.4801959E+00[ 0.496E+00, 0.465E+00] d Ewald = 0.4802358E+00-0.399E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.8395609E-01 (-0.3523212E+01)
number of electron 385.9999977 magnetization
augmentation part 18.9962380 magnetization
free energy = -0.657831391665E+03 energy without entropy= -0.657882249745E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.5406697E-01 (-0.7042818E-01)
number of electron 385.9999978 magnetization
augmentation part 18.9976704 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8788
0.8788
free energy = -0.657885458640E+03 energy without entropy= -0.657932464091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.7394663E-02 (-0.1786207E-02)
number of electron 385.9999978 magnetization
augmentation part 18.9989142 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1230
0.9357 1.3103
free energy = -0.657878063977E+03 energy without entropy= -0.657926340323E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.2513699E-02 (-0.1050107E-02)
number of electron 385.9999978 magnetization
augmentation part 18.9945189 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2002
2.0925 0.9710 0.5372
free energy = -0.657875550278E+03 energy without entropy= -0.657921062023E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.6533979E-03 (-0.4278449E-03)
number of electron 385.9999978 magnetization
augmentation part 18.9963902 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1993
2.2076 1.0348 1.0348 0.5201
free energy = -0.657874896880E+03 energy without entropy= -0.657920436166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.4681133E-04 (-0.1324866E-03)
number of electron 385.9999978 magnetization
augmentation part 18.9965368 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.3587 1.1522 1.1522 0.7281 0.5273
free energy = -0.657874850069E+03 energy without entropy= -0.657919515045E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4744
total energy-change (2. order) : 0.3079054E-04 (-0.2954193E-04)
number of electron 385.9999978 magnetization
augmentation part 18.9964946 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1944
2.3850 1.1935 1.1935 0.5263 0.9340 0.9340
free energy = -0.657874819278E+03 energy without entropy= -0.657918939310E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4974749E-04 (-0.5326669E-05)
number of electron 385.9999978 magnetization
augmentation part 18.9965913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2824
2.5800 1.9035 1.0432 1.0432 0.5302 1.0817 0.7949
free energy = -0.657874769531E+03 energy without entropy= -0.657918452519E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4472
total energy-change (2. order) : 0.4554715E-04 (-0.3743083E-05)
number of electron 385.9999978 magnetization
augmentation part 18.9965545 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
2.7822 2.1095 1.3907 1.0157 1.0157 0.5298 1.0713 0.8304
free energy = -0.657874723984E+03 energy without entropy= -0.657917679116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2315731E-04 (-0.8164829E-05)
number of electron 385.9999978 magnetization
augmentation part 18.9966512 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
3.0826 2.3365 1.4133 1.0563 1.0563 1.1842 0.5296 0.7788 0.6665
free energy = -0.657874700826E+03 energy without entropy= -0.657917023085E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 24( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4400
total energy-change (2. order) : 0.1790355E-05 (-0.5208832E-05)
number of electron 385.9999978 magnetization
augmentation part 18.9966512 magnetization
free energy = -0.657874699036E+03 energy without entropy= -0.657916774701E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8773 2 -85.5369 3 -86.4617 4 -85.9576 5 -86.2760
6 -86.0435 7 -85.9136 8 -86.3488 9 -86.4824 10 -86.6355
11 -86.5422 12 -86.2744 13 -86.7587 14 -86.0153 15 -86.0648
16 -86.1999 17 -86.5459 18 -87.0059 19 -85.6948 20 -86.5111
21 -86.3646 22 -86.8282 23 -86.9058 24 -86.5591 25 -85.7459
26 -72.5492 27 -72.6009 28 -72.6321 29 -72.2704 30 -72.3653
31 -72.5433 32 -72.9272 33 -72.6587 34 -72.6128 35 -72.7136
36 -72.6122 37 -72.4447 38 -72.6690 39 -73.0456 40 -72.4880
41 -72.6890 42 -72.6296 43 -72.6554 44 -72.5854 45 -72.9114
46 -72.8538 47 -72.6527 48 -72.8604 49 -72.6595 50 -72.3026
51 -72.6912 52 -72.7036 53 -72.7645 54 -72.8163 55 -72.5992
56 -73.0592 57 -50.0311 58 -50.1008 59 -50.5736 60 -50.2030
61 -49.9693 62 -49.6486 63 -49.9870 64 -64.6743 65 -64.6619
66 -64.4602 67 -64.4661 68 -64.7956 69 -64.6886 70 -64.4024
71 -64.9527 72 -28.9899 73 -35.5635 74 -35.8930 75 -35.9113
76 -34.0216 77 -35.4561 78 -35.6289 79 -34.3552 80 -34.4234
81 -33.7104 82 -34.4072 83 -34.1886 84 -34.1366 85 -34.4459
86 -34.0050 87 -33.9571 88 -34.4481 89 -35.1001 90 -34.2775
91 -34.1038 92 -32.6269 93 -32.6859 94 -32.6607 95 -32.7607
96 -32.3805 97 -32.4462 98 -32.9826 99 -34.3108 100 -35.7985
101 -35.1406
E-fermi : 2.5946 XC(G=0): -9.1461 alpha+bet :-10.1318
Fermi energy: 2.5946418841
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2387 2.00000
2 -17.9713 2.00000
3 -17.8681 2.00000
4 -17.7465 2.00000
5 -17.6265 2.00000
6 -17.4804 2.00000
7 -17.4256 2.00000
8 -17.3268 2.00000
9 -17.1917 2.00000
10 -17.1365 2.00000
11 -17.0540 2.00000
12 -16.9946 2.00000
13 -16.9580 2.00000
14 -16.8960 2.00000
15 -16.8169 2.00000
16 -16.7909 2.00000
17 -16.7227 2.00000
18 -16.6569 2.00000
19 -16.5901 2.00000
20 -16.5782 2.00000
21 -16.5243 2.00000
22 -16.4875 2.00000
23 -16.4564 2.00000
24 -16.3967 2.00000
25 -16.3641 2.00000
26 -16.3496 2.00000
27 -16.2785 2.00000
28 -16.2671 2.00000
29 -16.2235 2.00000
30 -16.1569 2.00000
31 -16.0502 2.00000
32 -13.9847 2.00000
33 -13.8191 2.00000
34 -13.3577 2.00000
35 -13.1502 2.00000
36 -12.7941 2.00000
37 -12.5262 2.00000
38 -12.3066 2.00000
39 -12.2553 2.00000
40 -10.1500 2.00000
41 -9.8696 2.00000
42 -9.5870 2.00000
43 -9.4528 2.00000
44 -9.2630 2.00000
45 -8.9107 2.00000
46 -8.4067 2.00000
47 -7.4636 2.00000
48 -7.3663 2.00000
49 -6.9448 2.00000
50 -6.8620 2.00000
51 -6.7478 2.00000
52 -6.6054 2.00000
53 -6.5424 2.00000
54 -6.4562 2.00000
55 -6.3512 2.00000
56 -6.1136 2.00000
57 -6.0432 2.00000
58 -5.8872 2.00000
59 -5.7510 2.00000
60 -5.5419 2.00000
61 -5.4619 2.00000
62 -5.3543 2.00000
63 -5.2627 2.00000
64 -5.1341 2.00000
65 -5.0946 2.00000
66 -4.8918 2.00000
67 -4.7645 2.00000
68 -4.7482 2.00000
69 -4.5753 2.00000
70 -4.5351 2.00000
71 -4.4959 2.00000
72 -4.4582 2.00000
73 -4.2915 2.00000
74 -4.2316 2.00000
75 -4.1478 2.00000
76 -4.0742 2.00000
77 -3.9884 2.00000
78 -3.9597 2.00000
79 -3.8715 2.00000
80 -3.8357 2.00000
81 -3.7622 2.00000
82 -3.7239 2.00000
83 -3.6797 2.00000
84 -3.6011 2.00000
85 -3.4954 2.00000
86 -3.4454 2.00000
87 -3.3851 2.00000
88 -3.3332 2.00000
89 -3.2883 2.00000
90 -3.2552 2.00000
91 -3.2062 2.00000
92 -3.1108 2.00000
93 -3.0337 2.00000
94 -3.0146 2.00000
95 -2.9422 2.00000
96 -2.8754 2.00000
97 -2.7983 2.00000
98 -2.7282 2.00000
99 -2.7089 2.00000
100 -2.6422 2.00000
101 -2.5901 2.00000
102 -2.5131 2.00000
103 -2.4308 2.00000
104 -2.4102 2.00000
105 -2.3498 2.00000
106 -2.3000 2.00000
107 -2.1929 2.00000
108 -2.1241 2.00000
109 -2.0688 2.00000
110 -2.0449 2.00000
111 -1.9663 2.00000
112 -1.9365 2.00000
113 -1.8874 2.00000
114 -1.8730 2.00000
115 -1.7878 2.00000
116 -1.7253 2.00000
117 -1.6878 2.00000
118 -1.6318 2.00000
119 -1.6105 2.00000
120 -1.5323 2.00000
121 -1.4977 2.00000
122 -1.4363 2.00000
123 -1.3943 2.00000
124 -1.3645 2.00000
125 -1.2807 2.00000
126 -1.2543 2.00000
127 -1.2243 2.00000
128 -1.1976 2.00000
129 -1.1559 2.00000
130 -1.1070 2.00000
131 -1.0639 2.00000
132 -1.0116 2.00000
133 -0.9755 2.00000
134 -0.8680 2.00000
135 -0.8439 2.00000
136 -0.8132 2.00000
137 -0.8015 2.00000
138 -0.7532 2.00000
139 -0.6950 2.00000
140 -0.6757 2.00000
141 -0.6327 2.00000
142 -0.5978 2.00000
143 -0.5733 2.00000
144 -0.5363 2.00000
145 -0.5039 2.00000
146 -0.4743 2.00000
147 -0.4438 2.00000
148 -0.4338 2.00000
149 -0.3772 2.00000
150 -0.3605 2.00000
151 -0.3260 2.00000
152 -0.2921 2.00000
153 -0.2256 2.00000
154 -0.1686 2.00000
155 -0.1373 2.00000
156 -0.1156 2.00000
157 -0.0726 2.00000
158 -0.0388 2.00000
159 -0.0127 2.00000
160 0.0663 2.00000
161 0.0962 2.00000
162 0.1326 2.00000
163 0.1613 2.00000
164 0.2101 2.00000
165 0.2533 2.00000
166 0.2985 2.00000
167 0.3288 2.00000
168 0.4149 2.00000
169 0.4180 2.00000
170 0.4609 2.00000
171 0.4996 2.00000
172 0.5706 2.00000
173 0.6226 2.00000
174 0.6527 2.00000
175 0.7496 2.00000
176 0.7808 2.00000
177 0.8121 2.00000
178 0.8316 2.00000
179 0.9504 2.00000
180 1.0183 2.00000
181 1.0714 2.00000
182 1.2601 2.00000
183 1.3092 2.00000
184 1.3573 2.00000
185 1.5084 2.00000
186 1.7108 2.00000
187 1.7449 2.00000
188 1.9316 2.00003
189 2.1470 2.00688
190 2.2053 2.01893
191 2.3041 2.05941
192 2.4278 1.99661
193 2.4561 1.91467
194 6.3076 -0.00000
195 6.6801 -0.00000
196 6.9812 -0.00000
197 7.1176 -0.00000
198 7.3566 -0.00000
199 7.6805 -0.00000
200 7.7783 -0.00000
201 7.8595 -0.00000
202 7.9363 0.00000
203 8.0421 0.00000
204 8.1701 0.00000
205 8.2282 0.00000
206 8.3013 0.00000
207 8.3506 0.00000
208 8.4403 0.00000
209 8.5011 0.00000
210 8.6206 0.00000
211 8.6735 0.00000
212 8.8105 0.00000
213 8.8400 0.00000
214 8.8643 0.00000
215 8.9639 0.00000
216 9.0337 0.00000
217 9.1202 0.00000
218 9.2064 0.00000
219 9.2274 0.00000
220 9.3087 0.00000
221 9.3780 0.00000
222 9.3940 0.00000
223 9.4304 0.00000
224 9.5502 0.00000
225 9.5765 0.00000
226 9.6167 0.00000
227 9.6812 0.00000
228 9.7894 0.00000
229 9.8112 0.00000
230 9.8745 0.00000
231 9.8992 0.00000
232 9.9565 0.00000
233 10.0261 0.00000
234 10.0825 0.00000
235 10.1433 0.00000
236 10.1707 0.00000
237 10.2489 0.00000
238 10.3238 0.00000
239 10.3922 0.00000
240 10.4211 0.00000
241 10.4643 0.00000
242 10.4962 0.00000
243 10.5328 0.00000
244 10.5789 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2259 2.00000
2 -17.9868 2.00000
3 -17.8890 2.00000
4 -17.7596 2.00000
5 -17.5825 2.00000
6 -17.4700 2.00000
7 -17.4038 2.00000
8 -17.3250 2.00000
9 -17.2369 2.00000
10 -17.1564 2.00000
11 -17.0461 2.00000
12 -16.9857 2.00000
13 -16.9430 2.00000
14 -16.9074 2.00000
15 -16.8160 2.00000
16 -16.8045 2.00000
17 -16.7104 2.00000
18 -16.6329 2.00000
19 -16.6067 2.00000
20 -16.5874 2.00000
21 -16.5240 2.00000
22 -16.4953 2.00000
23 -16.4240 2.00000
24 -16.4089 2.00000
25 -16.3752 2.00000
26 -16.3464 2.00000
27 -16.2794 2.00000
28 -16.2520 2.00000
29 -16.2116 2.00000
30 -16.1841 2.00000
31 -16.0456 2.00000
32 -13.9800 2.00000
33 -13.8171 2.00000
34 -13.3561 2.00000
35 -13.1572 2.00000
36 -12.7956 2.00000
37 -12.5257 2.00000
38 -12.3008 2.00000
39 -12.2659 2.00000
40 -10.1504 2.00000
41 -9.8735 2.00000
42 -9.5865 2.00000
43 -9.4510 2.00000
44 -9.2670 2.00000
45 -8.9078 2.00000
46 -8.3902 2.00000
47 -7.4259 2.00000
48 -7.3044 2.00000
49 -7.0643 2.00000
50 -6.8668 2.00000
51 -6.7110 2.00000
52 -6.6275 2.00000
53 -6.4760 2.00000
54 -6.4139 2.00000
55 -6.2968 2.00000
56 -6.1663 2.00000
57 -6.1023 2.00000
58 -6.0103 2.00000
59 -5.7945 2.00000
60 -5.5713 2.00000
61 -5.4346 2.00000
62 -5.3714 2.00000
63 -5.2916 2.00000
64 -5.0862 2.00000
65 -4.9581 2.00000
66 -4.8971 2.00000
67 -4.8101 2.00000
68 -4.7840 2.00000
69 -4.6081 2.00000
70 -4.5933 2.00000
71 -4.4999 2.00000
72 -4.4300 2.00000
73 -4.2483 2.00000
74 -4.1825 2.00000
75 -4.1298 2.00000
76 -4.0597 2.00000
77 -4.0222 2.00000
78 -3.9538 2.00000
79 -3.8463 2.00000
80 -3.8119 2.00000
81 -3.7549 2.00000
82 -3.7132 2.00000
83 -3.6659 2.00000
84 -3.5616 2.00000
85 -3.4881 2.00000
86 -3.4492 2.00000
87 -3.3269 2.00000
88 -3.3017 2.00000
89 -3.2828 2.00000
90 -3.2475 2.00000
91 -3.1929 2.00000
92 -3.1246 2.00000
93 -3.0775 2.00000
94 -3.0352 2.00000
95 -2.9469 2.00000
96 -2.9190 2.00000
97 -2.7820 2.00000
98 -2.7204 2.00000
99 -2.6681 2.00000
100 -2.6160 2.00000
101 -2.5569 2.00000
102 -2.5349 2.00000
103 -2.4897 2.00000
104 -2.3771 2.00000
105 -2.3229 2.00000
106 -2.2649 2.00000
107 -2.2558 2.00000
108 -2.2061 2.00000
109 -2.0924 2.00000
110 -2.0865 2.00000
111 -2.0035 2.00000
112 -1.9701 2.00000
113 -1.8884 2.00000
114 -1.8592 2.00000
115 -1.8512 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.713 26.110 -0.005 0.010 0.004 -0.010 0.019 0.008
26.110 36.435 -0.008 0.014 0.006 -0.014 0.026 0.011
-0.005 -0.008 4.217 -0.002 0.002 7.861 -0.004 0.004
0.010 0.014 -0.002 4.218 0.000 -0.004 7.862 0.000
0.004 0.006 0.002 0.000 4.221 0.004 0.000 7.867
-0.010 -0.014 7.861 -0.004 0.004 14.663 -0.007 0.007
0.019 0.026 -0.004 7.862 0.000 -0.007 14.666 0.001
0.008 0.011 0.004 0.000 7.867 0.007 0.001 14.675
total augmentation occupancy for first ion, spin component: 1
9.611 -4.675 -0.859 1.888 0.302 0.387 -0.749 -0.137
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-0.859 0.659 4.455 -0.449 0.546 -1.225 0.223 -0.295
1.888 -1.361 -0.449 3.789 -0.231 0.223 -1.043 0.067
0.302 -0.257 0.546 -0.231 5.568 -0.295 0.068 -1.813
0.387 -0.274 -1.225 0.223 -0.295 0.355 -0.091 0.131
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-0.137 0.104 -0.295 0.067 -1.813 0.131 -0.023 0.611
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4372.04900 -4042.09283 -3710.21377 537.46992 -187.93599 161.98295
Hartree 2499.37125 2646.26058 2894.08705 68.90138 -96.90173 46.53148
E(xc) -1667.51037 -1667.54986 -1668.05597 0.54568 -0.39704 0.49918
Local -3438.63111 -3867.34292 -4449.05599 -551.71855 280.90104 -174.57720
n-local -135.02573 -121.64026 -125.96738 19.50521 -0.61833 -5.45258
augment 94.80077 91.95842 90.68752 -4.28230 -0.23987 -0.70117
Kinetic 6553.45799 6474.68178 6480.47732 -89.80056 6.91640 -24.74517
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.8848794 6.7459916 4.4298596 -19.3792104 1.7244912 3.5374845
in kB 41.0712151 10.3056468 6.7673622 -29.6050321 2.6344529 5.4041078
external PRESSURE = 19.3814080 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.167E+02 -.553E+02 -.115E+02 -.174E+02 0.624E+02 0.125E+02 0.634E+00 -.719E+01 -.996E+00 0.301E-03 -.222E-03 0.145E-03
-.270E+01 -.464E+02 0.129E+01 0.104E+01 0.515E+02 -.142E+01 0.165E+01 -.506E+01 0.111E+00 0.338E-03 0.842E-04 0.126E-03
0.301E+02 0.176E+02 0.284E+02 -.348E+02 -.179E+02 -.312E+02 0.461E+01 0.133E+00 0.280E+01 0.240E-03 0.280E-03 -.267E-04
0.275E+02 -.810E+01 0.696E+01 -.291E+02 0.112E+02 -.712E+01 0.156E+01 -.296E+01 0.748E-01 0.121E-05 0.998E-03 -.504E-03
0.685E+01 0.418E+01 0.130E+02 -.684E+01 -.432E+01 -.159E+02 -.250E-01 0.114E+00 0.296E+01 0.196E-03 0.466E-03 0.141E-03
0.548E+00 0.814E+01 -.707E+01 0.949E+00 -.108E+02 0.769E+01 -.160E+01 0.273E+01 -.601E+00 -.418E-04 0.752E-03 -.134E-03
0.174E+02 0.161E+02 0.801E+00 -.192E+02 -.189E+02 -.128E+01 0.179E+01 0.275E+01 0.225E+00 -.459E-03 0.457E-03 0.344E-03
-.236E+01 -.245E+02 -.191E+02 0.345E+01 0.272E+02 0.201E+02 -.846E+00 -.276E+01 -.870E+00 -.207E-03 -.110E-02 0.205E-03
0.106E+02 0.525E+01 -.245E+02 -.118E+02 -.408E+01 0.272E+02 0.115E+01 -.122E+01 -.281E+01 -.400E-03 0.124E-02 0.566E-03
0.185E+02 -.226E+02 -.188E+02 -.200E+02 0.251E+02 0.197E+02 0.165E+01 -.256E+01 -.902E+00 -.550E-03 -.804E-03 0.391E-03
-.297E+02 -.315E+02 -.354E+02 0.306E+02 0.349E+02 0.388E+02 -.986E+00 -.323E+01 -.397E+01 0.377E-03 -.994E-03 0.210E-03
0.233E+02 -.674E+00 0.550E+02 -.253E+02 0.435E+00 -.619E+02 0.193E+01 0.365E+00 0.666E+01 -.423E-03 -.212E-03 0.325E-03
-.269E+02 0.123E+02 0.170E+02 0.318E+02 -.139E+02 -.205E+02 -.509E+01 0.164E+01 0.359E+01 -.101E-03 -.113E-02 0.185E-03
-----------------------------------------------------------------------------------------------
0.484E+02 -.992E+02 -.240E+02 0.178E-12 0.318E-12 0.593E-12 -.484E+02 0.992E+02 0.240E+02 0.164E-01 0.603E-02 0.462E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84616 6.80422 9.11908 -0.080896 -0.074877 0.080880
7.94833 5.93452 7.16103 0.050614 0.016625 0.069099
3.88114 4.38077 0.49766 0.139095 0.004634 0.083999
2.32825 7.60690 2.36404 0.008571 -0.125372 0.027275
7.02642 8.27861 0.34608 0.046872 0.162653 -0.025646
5.64985 5.71338 7.26506 -0.027285 -0.003282 -0.271782
2.40664 1.21151 4.78984 0.173554 0.212396 -0.009009
5.59769 4.34054 2.98643 -0.126397 0.146696 0.193034
5.40061 0.96181 9.48120 0.172803 -0.129444 -0.237315
0.45517 5.03953 5.33297 -0.066047 -0.008222 0.020572
4.47531 0.24254 6.87740 0.167486 0.001564 0.179187
2.24108 2.35030 9.78812 0.038884 0.027295 0.038391
9.94434 1.52488 8.76761 -0.111812 -0.011587 0.158256
8.65928 8.82722 4.05814 -0.112463 -0.044172 -0.239728
5.76205 1.44587 2.13982 0.200976 0.122934 0.055777
9.94196 6.97362 0.45331 -0.281129 0.097916 -0.194637
8.85775 3.83473 7.32074 -0.066402 0.017393 -0.027904
6.07767 2.74312 7.22182 0.046068 -0.006626 0.043919
1.71563 0.62662 1.96290 -0.001954 -0.056607 -0.023149
5.60512 8.08019 5.42146 0.099785 -0.031383 -0.046283
0.22881 9.86042 6.30991 -0.294097 0.001454 0.001846
4.95633 8.78850 2.60886 -0.014725 -0.122159 -0.048999
0.21650 7.29784 7.60478 -0.003414 -0.000738 0.100632
8.51120 5.81724 2.97794 -0.194909 0.116635 -0.055167
9.03444 1.35666 1.62759 0.014279 0.043403 0.016989
6.37467 6.94746 9.77370 0.007531 0.038570 0.047014
3.81752 5.85224 9.96295 0.093062 -0.062284 -0.058934
5.29273 4.37746 1.34369 -0.225798 -0.115586 0.079320
2.60418 0.48628 3.31327 0.032248 0.033542 0.105321
2.42426 1.02035 0.55732 -0.016982 -0.167430 0.095775
3.64961 3.18922 9.50547 0.033490 0.050424 0.021157
5.21013 4.12224 7.06529 0.094936 0.011805 0.019067
6.26930 8.25106 1.81589 0.090805 -0.108425 -0.118143
5.37822 6.53271 5.86599 0.016345 -0.039289 0.079971
4.16719 0.54628 8.46546 0.022668 -0.009913 -0.099185
4.84802 1.31838 0.79793 -0.085701 0.032624 0.052723
8.58964 7.42970 3.22612 0.011555 0.078430 0.143002
6.17373 2.26324 8.77856 -0.044086 -0.025449 0.049914
5.45875 1.48357 6.36994 0.064933 0.104833 -0.075387
0.49740 6.74374 9.11582 0.079959 -0.042887 -0.058860
1.38506 1.82239 8.49009 0.006029 -0.113034 0.071955
0.99089 8.73565 7.31671 -0.086547 -0.115933 0.054961
8.71150 7.36801 7.56474 -0.011022 0.021200 -0.023020
1.10025 7.33663 1.32927 0.300289 0.004922 0.294141
7.58025 3.01939 6.62399 -0.152104 0.009167 0.022837
9.25185 3.02443 8.69103 -0.113598 0.105567 0.050576
6.99888 5.17406 3.23303 0.125183 -0.022484 0.010465
4.71544 8.01931 4.03148 0.039753 0.190375 0.112009
5.13097 8.89716 6.79038 -0.146975 0.066046 -0.034580
9.92896 8.78786 5.13356 -0.092180 0.075370 -0.055324
3.58081 8.53512 1.74449 -0.006935 0.190912 0.030745
5.36537 0.13760 3.03518 0.285365 0.158383 -0.070077
0.63597 6.22164 6.46079 0.048521 -0.101851 -0.086983
10.08195 3.73004 6.21323 0.069930 -0.036893 0.020350
9.56685 5.20277 4.06766 0.046631 -0.127027 0.076981
9.69452 0.88970 0.13618 -0.014968 0.250534 0.007969
6.65384 9.77354 9.47767 -0.024051 0.024213 0.020966
8.95483 0.30484 3.17530 -0.100361 0.015275 0.004538
1.38737 3.69389 0.57484 0.016202 0.026534 -0.083372
9.17384 0.41445 7.50899 -0.006908 -0.103015 -0.039818
7.20248 8.95912 5.19416 0.090961 -0.015657 -0.045373
7.35816 1.99657 1.48595 -0.004834 -0.095187 -0.111360
8.96959 5.56686 1.18113 -0.022834 0.029572 0.122160
8.75605 8.23474 0.37138 0.029539 -0.170517 0.042723
3.24428 0.10913 5.78664 -0.123108 -0.144863 -0.004081
1.91427 4.87328 4.54228 -0.038603 -0.013284 0.114294
4.31215 4.89086 3.96955 0.035921 -0.192890 -0.045909
5.55560 2.66268 3.32044 0.160969 -0.053609 0.350864
0.85385 1.09601 5.49668 -0.048926 -0.161724 -0.141484
3.18482 2.70917 4.58060 -0.153879 -0.068759 0.437584
2.47934 4.13892 1.45432 0.038328 0.005851 0.046869
3.17421 4.13493 4.47496 -0.028436 -0.173990 -0.278119
9.15688 9.15495 0.15223 -0.067963 -0.048610 0.036384
2.82837 9.33494 5.82820 0.016170 0.009585 -0.127798
5.61138 2.30907 4.28097 0.221079 0.161570 -0.019439
7.19361 2.59116 0.57697 0.101564 0.128037 0.149027
0.36881 1.97106 5.72434 0.031367 0.086722 0.026774
2.25364 4.97194 1.99789 -0.056960 0.048155 -0.060823
6.56060 9.33306 8.47130 0.120586 0.021178 -0.063708
8.10017 0.88324 3.58063 -0.021845 -0.005351 0.170911
1.03280 4.48167 10.05489 -0.025798 0.036341 -0.139462
8.35958 0.96941 7.02823 0.037627 -0.014525 -0.050393
7.67069 8.85710 6.18518 -0.089270 -0.029051 0.040332
9.41360 4.58520 1.03586 0.003819 -0.111539 -0.021912
7.59347 0.17403 9.46069 0.005460 0.027142 0.062163
9.79578 0.66356 3.80228 -0.045164 0.003641 -0.160938
0.53823 3.33639 1.16093 0.035364 0.033583 -0.000171
8.72756 9.73387 8.04695 -0.042176 -0.083461 -0.049476
4.21834 5.89866 4.09233 -0.058812 -0.082026 0.044275
6.84947 10.00397 5.17181 -0.009037 -0.002673 -0.023430
8.02589 5.55961 0.61200 -0.120151 -0.080675 0.044705
4.18521 8.11560 9.08595 -0.059824 0.143440 -0.079193
8.00372 5.88299 5.66828 -0.017030 -0.025289 0.034869
2.99702 6.31962 2.59008 -0.099977 0.037119 0.024177
0.98001 9.52425 1.85895 -0.009386 -0.081200 -0.249057
9.53975 2.69858 1.99820 0.243601 -0.035719 0.125080
1.81261 8.16961 3.62949 0.005008 -0.048461 -0.058078
0.79745 1.72847 2.29271 0.181980 -0.044422 -0.021793
7.58472 2.68146 2.33349 -0.115722 0.166035 -0.646084
1.63258 4.82155 3.56184 -0.101504 0.125052 -0.150738
4.01462 2.42622 4.02030 -0.132780 0.066108 0.117316
-----------------------------------------------------------------------------------
total drift: 0.005133 0.013417 -0.009941
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.8746990361 eV
energy without entropy= -657.9167747011 energy(sigma->0) = -657.88872426
d Force = 0.1269648E+00[ 0.574E-01, 0.197E+00] d Energy = 0.1272723E+00-0.307E-03
d Force =-0.1171042E+01[-0.113E+01,-0.121E+01] d Ewald =-0.1169351E+01-0.169E-02
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.127272 1 .order -0.126965 -0.196579 -0.057350
(g-gl).g = 0.343E+00 g.g = 0.369E+00 gl.gl = 0.414E+00
g(Force) = 0.369E+00 g(Stress)= 0.000E+00 ortho =-0.352E-02
gamma = 0.82899
trial = 0.53626
opt step = 0.75715 (harmonic = 0.75715) maximal distance =0.07836357
next E = -657.886203 (d E = -0.13878)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4397346E-02 (-0.5982503E+00)
number of electron 385.9999950 magnetization
augmentation part 18.9965479 magnetization
free energy = -0.657879098172E+03 energy without entropy= -0.657922372064E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.9104506E-02 (-0.1189032E-01)
number of electron 385.9999950 magnetization
augmentation part 18.9959281 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8774
0.8774
free energy = -0.657888202678E+03 energy without entropy= -0.657930086630E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.1285476E-02 (-0.3021263E-03)
number of electron 385.9999950 magnetization
augmentation part 18.9969080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
0.9424 1.3875
free energy = -0.657886917202E+03 energy without entropy= -0.657929263795E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.4392516E-03 (-0.1857399E-03)
number of electron 385.9999950 magnetization
augmentation part 18.9959085 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2120
2.0983 0.9722 0.5656
free energy = -0.657886477951E+03 energy without entropy= -0.657928004191E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.7731338E-04 (-0.6845429E-04)
number of electron 385.9999950 magnetization
augmentation part 18.9965664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2174
2.2283 1.0481 1.0481 0.5454
free energy = -0.657886400637E+03 energy without entropy= -0.657928157294E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) : 0.3702917E-05 (-0.1992984E-04)
number of electron 385.9999950 magnetization
augmentation part 18.9964852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.3716 1.1547 1.1547 0.7356 0.5540
free energy = -0.657886396934E+03 energy without entropy= -0.657928041167E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 25( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3800
total energy-change (2. order) : 0.6057307E-06 (-0.3811570E-05)
number of electron 385.9999950 magnetization
augmentation part 18.9964852 magnetization
free energy = -0.657886396329E+03 energy without entropy= -0.657927991365E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8870 2 -85.5372 3 -86.4569 4 -85.9772 5 -86.2546
6 -86.0524 7 -85.9347 8 -86.3108 9 -86.4773 10 -86.6347
11 -86.5373 12 -86.2722 13 -86.7661 14 -86.0297 15 -86.0701
16 -86.1928 17 -86.5443 18 -87.0055 19 -85.6966 20 -86.5127
21 -86.3838 22 -86.8087 23 -86.8995 24 -86.5415 25 -85.7381
26 -72.5472 27 -72.5905 28 -72.6060 29 -72.3002 30 -72.3711
31 -72.5460 32 -72.9221 33 -72.6334 34 -72.6111 35 -72.6998
36 -72.6066 37 -72.4310 38 -72.6696 39 -73.0466 40 -72.4828
41 -72.6949 42 -72.6406 43 -72.6590 44 -72.5997 45 -72.9125
46 -72.8551 47 -72.6438 48 -72.8742 49 -72.6639 50 -72.3052
51 -72.6976 52 -72.6987 53 -72.7728 54 -72.8100 55 -72.5804
56 -73.0567 57 -50.0241 58 -50.1119 59 -50.5767 60 -50.2058
61 -49.9646 62 -49.6456 63 -49.9725 64 -64.6488 65 -64.6831
66 -64.4590 67 -64.4496 68 -64.7834 69 -64.7141 70 -64.3969
71 -64.9576 72 -28.9840 73 -35.5354 74 -35.8782 75 -35.8395
76 -34.0117 77 -35.4942 78 -35.6304 79 -34.3358 80 -34.4312
81 -33.7038 82 -34.4034 83 -34.1805 84 -34.1256 85 -34.4318
86 -34.0290 87 -33.9582 88 -34.4429 89 -35.0699 90 -34.2767
91 -34.0843 92 -32.6526 93 -32.6846 94 -32.6742 95 -32.7920
96 -32.4130 97 -32.4758 98 -32.9872 99 -34.3161 100 -35.8414
101 -35.1385
E-fermi : 2.5914 XC(G=0): -9.1461 alpha+bet :-10.1318
Fermi energy: 2.5913850660
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2361 2.00000
2 -17.9772 2.00000
3 -17.8687 2.00000
4 -17.7488 2.00000
5 -17.6236 2.00000
6 -17.4789 2.00000
7 -17.4117 2.00000
8 -17.3186 2.00000
9 -17.1842 2.00000
10 -17.1275 2.00000
11 -17.0590 2.00000
12 -16.9943 2.00000
13 -16.9569 2.00000
14 -16.8944 2.00000
15 -16.8278 2.00000
16 -16.7952 2.00000
17 -16.7313 2.00000
18 -16.6536 2.00000
19 -16.5876 2.00000
20 -16.5779 2.00000
21 -16.5260 2.00000
22 -16.4824 2.00000
23 -16.4559 2.00000
24 -16.3950 2.00000
25 -16.3617 2.00000
26 -16.3481 2.00000
27 -16.2823 2.00000
28 -16.2609 2.00000
29 -16.2113 2.00000
30 -16.1536 2.00000
31 -16.0451 2.00000
32 -13.9832 2.00000
33 -13.8168 2.00000
34 -13.3721 2.00000
35 -13.1445 2.00000
36 -12.7628 2.00000
37 -12.5500 2.00000
38 -12.3086 2.00000
39 -12.2482 2.00000
40 -10.1452 2.00000
41 -9.8614 2.00000
42 -9.5743 2.00000
43 -9.4390 2.00000
44 -9.2494 2.00000
45 -8.9115 2.00000
46 -8.4046 2.00000
47 -7.4636 2.00000
48 -7.3636 2.00000
49 -6.9451 2.00000
50 -6.8599 2.00000
51 -6.7468 2.00000
52 -6.6127 2.00000
53 -6.5467 2.00000
54 -6.4510 2.00000
55 -6.3534 2.00000
56 -6.1115 2.00000
57 -6.0365 2.00000
58 -5.8836 2.00000
59 -5.7556 2.00000
60 -5.5406 2.00000
61 -5.4650 2.00000
62 -5.3519 2.00000
63 -5.2596 2.00000
64 -5.1334 2.00000
65 -5.0934 2.00000
66 -4.8916 2.00000
67 -4.7668 2.00000
68 -4.7476 2.00000
69 -4.5785 2.00000
70 -4.5371 2.00000
71 -4.5016 2.00000
72 -4.4537 2.00000
73 -4.2909 2.00000
74 -4.2257 2.00000
75 -4.1422 2.00000
76 -4.0761 2.00000
77 -3.9869 2.00000
78 -3.9552 2.00000
79 -3.8721 2.00000
80 -3.8354 2.00000
81 -3.7567 2.00000
82 -3.7218 2.00000
83 -3.6775 2.00000
84 -3.5986 2.00000
85 -3.4979 2.00000
86 -3.4543 2.00000
87 -3.3845 2.00000
88 -3.3307 2.00000
89 -3.2860 2.00000
90 -3.2562 2.00000
91 -3.2085 2.00000
92 -3.1018 2.00000
93 -3.0369 2.00000
94 -3.0169 2.00000
95 -2.9390 2.00000
96 -2.8785 2.00000
97 -2.7998 2.00000
98 -2.7282 2.00000
99 -2.7176 2.00000
100 -2.6462 2.00000
101 -2.5954 2.00000
102 -2.5122 2.00000
103 -2.4336 2.00000
104 -2.4074 2.00000
105 -2.3510 2.00000
106 -2.3028 2.00000
107 -2.1928 2.00000
108 -2.1200 2.00000
109 -2.0656 2.00000
110 -2.0461 2.00000
111 -1.9641 2.00000
112 -1.9340 2.00000
113 -1.8839 2.00000
114 -1.8654 2.00000
115 -1.7877 2.00000
116 -1.7210 2.00000
117 -1.6891 2.00000
118 -1.6297 2.00000
119 -1.6079 2.00000
120 -1.5312 2.00000
121 -1.4980 2.00000
122 -1.4364 2.00000
123 -1.3898 2.00000
124 -1.3635 2.00000
125 -1.2766 2.00000
126 -1.2541 2.00000
127 -1.2206 2.00000
128 -1.1966 2.00000
129 -1.1529 2.00000
130 -1.1031 2.00000
131 -1.0689 2.00000
132 -1.0123 2.00000
133 -0.9761 2.00000
134 -0.8700 2.00000
135 -0.8463 2.00000
136 -0.8157 2.00000
137 -0.7987 2.00000
138 -0.7484 2.00000
139 -0.6936 2.00000
140 -0.6718 2.00000
141 -0.6302 2.00000
142 -0.5935 2.00000
143 -0.5684 2.00000
144 -0.5354 2.00000
145 -0.5033 2.00000
146 -0.4742 2.00000
147 -0.4426 2.00000
148 -0.4360 2.00000
149 -0.3783 2.00000
150 -0.3613 2.00000
151 -0.3247 2.00000
152 -0.2859 2.00000
153 -0.2221 2.00000
154 -0.1669 2.00000
155 -0.1386 2.00000
156 -0.1147 2.00000
157 -0.0723 2.00000
158 -0.0303 2.00000
159 -0.0139 2.00000
160 0.0667 2.00000
161 0.0944 2.00000
162 0.1375 2.00000
163 0.1581 2.00000
164 0.2050 2.00000
165 0.2534 2.00000
166 0.2956 2.00000
167 0.3324 2.00000
168 0.4101 2.00000
169 0.4255 2.00000
170 0.4653 2.00000
171 0.5066 2.00000
172 0.5747 2.00000
173 0.6282 2.00000
174 0.6515 2.00000
175 0.7563 2.00000
176 0.7840 2.00000
177 0.8164 2.00000
178 0.8296 2.00000
179 0.9465 2.00000
180 1.0112 2.00000
181 1.0636 2.00000
182 1.2630 2.00000
183 1.3027 2.00000
184 1.3544 2.00000
185 1.5084 2.00000
186 1.7038 2.00000
187 1.7640 2.00000
188 1.9321 2.00003
189 2.1305 2.00530
190 2.2059 2.02007
191 2.2993 2.05877
192 2.4208 2.00471
193 2.4549 1.90703
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2 -18.0083 2.00000
3 -17.9073 2.00000
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6 -17.5246 2.00000
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65 -4.9277 2.00000
66 -4.8259 2.00000
67 -4.8029 2.00000
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69 -4.6558 2.00000
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71 -4.4521 2.00000
72 -4.4006 2.00000
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77 -4.0402 2.00000
78 -3.9125 2.00000
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80 -3.8127 2.00000
81 -3.7389 2.00000
82 -3.7034 2.00000
83 -3.6528 2.00000
84 -3.5606 2.00000
85 -3.4973 2.00000
86 -3.4374 2.00000
87 -3.4098 2.00000
88 -3.3521 2.00000
89 -3.3193 2.00000
90 -3.2096 2.00000
91 -3.1787 2.00000
92 -3.1024 2.00000
93 -3.0571 2.00000
94 -3.0030 2.00000
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96 -2.8895 2.00000
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98 -2.7464 2.00000
99 -2.6875 2.00000
100 -2.5953 2.00000
101 -2.5892 2.00000
102 -2.5515 2.00000
103 -2.4820 2.00000
104 -2.4377 2.00000
105 -2.3613 2.00000
106 -2.2779 2.00000
107 -2.1584 2.00000
108 -2.1223 2.00000
109 -2.1005 2.00000
110 -2.0267 2.00000
111 -1.9833 2.00000
112 -1.9323 2.00000
113 -1.9118 2.00000
114 -1.8396 2.00000
115 -1.8129 2.00000
116 -1.6943 2.00000
117 -1.6322 2.00000
118 -1.6140 2.00000
119 -1.5897 2.00000
120 -1.5226 2.00000
121 -1.4660 2.00000
122 -1.4396 2.00000
123 -1.4097 2.00000
124 -1.3765 2.00000
125 -1.2972 2.00000
126 -1.2759 2.00000
127 -1.2561 2.00000
128 -1.2180 2.00000
129 -1.1617 2.00000
130 -1.1458 2.00000
131 -1.1083 2.00000
132 -1.0439 2.00000
133 -1.0246 2.00000
134 -0.9082 2.00000
135 -0.8758 2.00000
136 -0.8681 2.00000
137 -0.7881 2.00000
138 -0.7699 2.00000
139 -0.7205 2.00000
140 -0.6952 2.00000
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142 -0.6093 2.00000
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147 -0.4267 2.00000
148 -0.3861 2.00000
149 -0.3661 2.00000
150 -0.3183 2.00000
151 -0.2730 2.00000
152 -0.2471 2.00000
153 -0.2012 2.00000
154 -0.1582 2.00000
155 -0.1187 2.00000
156 -0.1140 2.00000
157 -0.0821 2.00000
158 -0.0253 2.00000
159 0.0095 2.00000
160 0.0371 2.00000
161 0.0967 2.00000
162 0.1487 2.00000
163 0.1784 2.00000
164 0.2050 2.00000
165 0.2658 2.00000
166 0.3099 2.00000
167 0.3468 2.00000
168 0.4036 2.00000
169 0.4606 2.00000
170 0.4972 2.00000
171 0.5319 2.00000
172 0.5802 2.00000
173 0.6394 2.00000
174 0.6412 2.00000
175 0.7189 2.00000
176 0.7720 2.00000
177 0.8377 2.00000
178 0.8573 2.00000
179 0.9607 2.00000
180 1.0627 2.00000
181 1.0972 2.00000
182 1.1856 2.00000
183 1.2250 2.00000
184 1.3990 2.00000
185 1.5222 2.00000
186 1.7072 2.00000
187 1.7917 2.00000
188 1.9636 2.00008
189 2.0442 2.00076
190 2.1484 2.00751
191 2.2936 2.05628
192 2.4046 2.03371
193 2.4454 1.93982
194 6.2388 -0.00000
195 6.6991 -0.00000
196 7.0882 -0.00000
197 7.1834 -0.00000
198 7.6640 -0.00000
199 7.7521 -0.00000
200 7.7914 -0.00000
201 7.8293 -0.00000
202 7.9240 0.00000
203 8.0171 0.00000
204 8.1624 0.00000
205 8.1905 0.00000
206 8.2777 0.00000
207 8.3408 0.00000
208 8.4334 0.00000
209 8.4758 0.00000
210 8.6234 0.00000
211 8.6470 0.00000
212 8.7722 0.00000
213 8.8493 0.00000
214 8.8627 0.00000
215 8.9882 0.00000
216 8.9920 0.00000
217 9.0962 0.00000
218 9.1049 0.00000
219 9.1516 0.00000
220 9.2759 0.00000
221 9.3159 0.00000
222 9.3445 0.00000
223 9.4256 0.00000
224 9.4825 0.00000
225 9.5560 0.00000
226 9.5886 0.00000
227 9.6925 0.00000
228 9.7541 0.00000
229 9.7812 0.00000
230 9.8597 0.00000
231 9.9450 0.00000
232 9.9761 0.00000
233 9.9965 0.00000
234 10.0438 0.00000
235 10.0648 0.00000
236 10.2059 0.00000
237 10.2399 0.00000
238 10.2611 0.00000
239 10.3100 0.00000
240 10.4076 0.00000
241 10.4834 0.00000
242 10.4951 0.00000
243 10.5816 0.00000
244 10.6490 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.714 26.111 -0.005 0.010 0.004 -0.010 0.018 0.008
26.111 36.437 -0.007 0.014 0.006 -0.014 0.026 0.011
-0.005 -0.007 4.217 -0.002 0.002 7.861 -0.004 0.004
0.010 0.014 -0.002 4.218 0.000 -0.004 7.862 0.000
0.004 0.006 0.002 0.000 4.221 0.004 0.000 7.867
-0.010 -0.014 7.861 -0.004 0.004 14.663 -0.007 0.007
0.018 0.026 -0.004 7.862 0.000 -0.007 14.666 0.001
0.008 0.011 0.004 0.000 7.867 0.007 0.001 14.675
total augmentation occupancy for first ion, spin component: 1
9.566 -4.645 -0.825 1.855 0.340 0.373 -0.737 -0.152
-4.645 2.449 0.639 -1.341 -0.281 -0.266 0.481 0.113
-0.825 0.639 4.447 -0.424 0.518 -1.222 0.214 -0.285
1.855 -1.341 -0.424 3.772 -0.209 0.215 -1.036 0.059
0.340 -0.281 0.518 -0.209 5.540 -0.285 0.060 -1.802
0.373 -0.266 -1.222 0.215 -0.285 0.353 -0.088 0.127
-0.737 0.481 0.214 -1.036 0.060 -0.088 0.305 -0.020
-0.152 0.113 -0.285 0.059 -1.802 0.127 -0.020 0.607
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4377.33917 -4036.82888 -3709.72777 534.14586 -185.26147 162.43924
Hartree 2496.10605 2649.93366 2894.54142 67.17423 -96.37041 45.28587
E(xc) -1667.52055 -1667.54601 -1668.06787 0.54912 -0.40688 0.50279
Local -3430.06773 -3876.35217 -4450.11623 -546.90738 278.06554 -173.16304
n-local -134.93413 -121.47437 -125.79435 19.42371 -0.40074 -5.33876
augment 94.79369 91.94262 90.69399 -4.27706 -0.26413 -0.72304
Kinetic 6553.27868 6474.56565 6480.65327 -89.90519 6.67113 -25.50110
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.7879142 6.7115703 4.6535410 -19.7967017 2.0330352 3.5019643
in kB 40.9230843 10.2530624 7.1090735 -30.2428209 3.1058062 5.3498447
external PRESSURE = 19.4284067 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.506E+02 0.405E+02 -.185E+02 -.471E+02 -.341E+02 0.138E+02 -.396E+01 -.673E+01 0.459E+01 0.373E-02 0.465E-02 -.148E-02
-.278E+01 -.576E+02 -.455E+02 0.952E+01 0.667E+02 0.557E+02 -.670E+01 -.913E+01 -.983E+01 -.246E-02 -.195E-02 -.333E-02
0.407E+01 -.577E+02 -.462E+02 -.244E+01 0.523E+02 0.487E+02 -.181E+01 0.529E+01 -.242E+01 0.127E-02 -.527E-02 -.703E-02
-.686E+02 -.135E+02 -.617E+02 0.658E+02 0.161E+02 0.565E+02 0.305E+01 -.269E+01 0.583E+01 -.755E-02 -.112E-02 0.486E-02
0.410E+02 -.480E+02 0.289E+02 -.408E+02 0.435E+02 -.332E+02 -.220E+00 0.426E+01 0.409E+01 0.198E-02 -.321E-03 -.630E-03
0.611E+02 -.225E+02 -.743E+02 -.664E+02 0.252E+02 0.809E+02 0.504E+01 -.295E+01 -.613E+01 -.519E-03 -.236E-02 0.348E-02
0.498E+02 -.316E+02 -.966E+02 -.425E+02 0.177E+02 0.108E+03 -.737E+01 0.138E+02 -.117E+02 -.607E-03 0.527E-02 -.143E-02
0.205E+02 -.256E+02 -.587E+02 -.205E+02 0.253E+02 0.582E+02 0.668E-01 0.205E+00 0.267E+00 -.799E-03 -.346E-02 0.288E-03
-.288E+02 -.415E+02 0.101E+02 0.315E+02 0.476E+02 -.115E+02 -.279E+01 -.619E+01 0.145E+01 0.725E-03 0.938E-03 -.225E-03
0.301E+02 0.712E+02 -.536E+01 -.328E+02 -.774E+02 0.552E+01 0.277E+01 0.634E+01 -.279E+00 -.269E-03 0.567E-03 -.115E-03
-.241E+02 0.135E+02 -.574E+02 0.249E+02 -.157E+02 0.635E+02 -.542E+00 0.239E+01 -.644E+01 -.116E-02 -.524E-03 0.801E-03
-.138E+02 -.364E+02 0.291E+02 0.131E+02 0.395E+02 -.336E+02 0.818E+00 -.288E+01 0.460E+01 0.706E-03 0.151E-03 0.419E-03
0.280E+02 -.449E+02 0.123E+01 -.312E+02 0.511E+02 0.341E+00 0.325E+01 -.607E+01 -.152E+01 0.923E-03 -.113E-02 -.256E-03
0.250E+02 -.504E+02 -.336E+02 -.265E+02 0.562E+02 0.373E+02 0.147E+01 -.579E+01 -.376E+01 0.547E-04 0.590E-03 0.877E-03
-.504E+01 0.229E+02 0.374E+02 0.470E+01 -.250E+02 -.422E+02 0.482E+00 0.215E+01 0.483E+01 -.393E-03 0.443E-03 -.117E-02
0.211E+02 -.321E+02 -.243E+02 -.250E+02 0.348E+02 0.264E+02 0.392E+01 -.263E+01 -.197E+01 0.716E-03 0.160E-03 0.918E-03
0.215E+02 -.364E+02 0.339E+02 -.233E+02 0.403E+02 -.375E+02 0.181E+01 -.392E+01 0.343E+01 0.235E-03 -.172E-03 -.697E-03
0.285E+02 -.114E+02 0.273E+02 -.325E+02 0.141E+02 -.298E+02 0.408E+01 -.274E+01 0.243E+01 0.678E-03 -.858E-04 -.463E-03
-.137E+02 -.836E+00 -.367E+02 0.160E+02 0.301E+00 0.415E+02 -.235E+01 0.508E+00 -.485E+01 0.112E-03 0.722E-03 -.267E-03
-.994E+01 0.393E+02 0.602E+01 0.122E+02 -.445E+02 -.686E+01 -.227E+01 0.506E+01 0.813E+00 -.130E-04 -.635E-03 0.419E-03
-.356E+02 -.165E+02 0.286E+01 0.402E+02 0.193E+02 -.291E+01 -.463E+01 -.282E+01 0.110E+00 0.621E-03 0.272E-03 -.677E-03
-.211E+02 -.257E+02 -.142E+02 0.251E+02 0.275E+02 0.171E+02 -.402E+01 -.173E+01 -.307E+01 0.175E-02 0.339E-03 0.107E-02
0.433E+02 0.312E+01 -.299E+02 -.475E+02 -.493E+01 0.329E+02 0.430E+01 0.186E+01 -.301E+01 -.318E-03 -.126E-02 0.485E-03
0.187E+02 0.287E+02 -.169E+02 -.211E+02 -.330E+02 0.195E+02 0.229E+01 0.428E+01 -.265E+01 0.945E-03 0.744E-03 -.767E-03
0.168E+02 -.551E+02 -.121E+02 -.174E+02 0.621E+02 0.132E+02 0.625E+00 -.713E+01 -.105E+01 -.513E-03 -.249E-03 -.190E-03
-.282E+01 -.464E+02 0.134E+01 0.115E+01 0.515E+02 -.148E+01 0.165E+01 -.507E+01 0.128E+00 -.565E-03 0.265E-03 0.423E-03
0.301E+02 0.175E+02 0.284E+02 -.349E+02 -.177E+02 -.312E+02 0.461E+01 0.134E+00 0.279E+01 0.387E-03 -.330E-03 0.114E-03
0.276E+02 -.812E+01 0.696E+01 -.292E+02 0.113E+02 -.711E+01 0.157E+01 -.297E+01 0.656E-01 -.975E-03 0.132E-02 -.780E-03
0.686E+01 0.417E+01 0.130E+02 -.685E+01 -.431E+01 -.159E+02 -.237E-01 0.115E+00 0.297E+01 0.418E-03 0.770E-04 0.152E-03
0.535E+00 0.806E+01 -.707E+01 0.973E+00 -.108E+02 0.769E+01 -.160E+01 0.273E+01 -.600E+00 -.259E-03 0.531E-03 0.110E-02
0.174E+02 0.162E+02 0.103E+01 -.192E+02 -.191E+02 -.152E+01 0.181E+01 0.276E+01 0.250E+00 0.480E-03 0.917E-03 0.779E-03
-.236E+01 -.243E+02 -.193E+02 0.346E+01 0.270E+02 0.203E+02 -.896E+00 -.276E+01 -.870E+00 0.147E-03 -.643E-03 0.736E-03
0.107E+02 0.525E+01 -.245E+02 -.119E+02 -.406E+01 0.273E+02 0.115E+01 -.122E+01 -.282E+01 0.145E-03 0.105E-02 0.123E-02
0.185E+02 -.226E+02 -.188E+02 -.200E+02 0.251E+02 0.196E+02 0.165E+01 -.258E+01 -.900E+00 0.448E-03 -.138E-02 0.104E-02
-.297E+02 -.314E+02 -.352E+02 0.306E+02 0.349E+02 0.386E+02 -.101E+01 -.328E+01 -.398E+01 0.410E-03 -.173E-03 0.269E-04
0.233E+02 -.946E+00 0.554E+02 -.255E+02 0.738E+00 -.625E+02 0.197E+01 0.335E+00 0.676E+01 0.327E-03 -.134E-03 0.164E-02
-.273E+02 0.128E+02 0.162E+02 0.323E+02 -.144E+02 -.196E+02 -.516E+01 0.168E+01 0.352E+01 -.848E-03 -.425E-03 0.125E-02
-----------------------------------------------------------------------------------------------
0.480E+02 -.100E+03 -.226E+02 0.355E-13 0.366E-12 0.639E-13 -.480E+02 0.101E+03 0.226E+02 -.380E-01 -.462E-01 -.156E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84610 6.80649 9.11571 -0.142076 -0.186659 0.202817
7.94877 5.93402 7.16276 0.031860 0.007789 0.078194
3.88186 4.37948 0.49663 0.250104 0.005724 0.143202
2.32897 7.60611 2.36553 -0.022875 -0.142157 -0.058804
7.02435 8.27999 0.34675 0.069380 0.164488 0.007889
5.64960 5.71316 7.26711 -0.026131 -0.057657 -0.363894
2.40329 1.21090 4.78634 0.264340 0.271585 0.023173
5.59522 4.34161 2.98960 -0.021356 0.057080 0.100049
5.40098 0.96061 9.48226 0.169075 -0.127623 -0.271876
0.45734 5.03958 5.33484 -0.167365 -0.038829 -0.022100
4.47487 0.24280 6.87413 0.241188 0.010259 0.353172
2.24276 2.34840 9.78944 0.033779 0.083802 0.029466
9.94129 1.52416 8.77021 -0.116197 0.024456 0.172647
8.65924 8.82838 4.05636 -0.126739 -0.085751 -0.217720
5.76405 1.45216 2.14334 0.254232 0.071812 -0.056925
9.94270 6.97251 0.45596 -0.476310 0.105115 -0.277845
8.85692 3.83346 7.32187 -0.049977 0.043679 -0.063105
6.07698 2.74264 7.22149 0.029467 -0.013890 -0.010489
1.71687 0.62155 1.96240 0.002451 0.018428 -0.133322
5.60184 8.07981 5.41993 0.153548 -0.056524 -0.046813
0.23043 9.85946 6.31132 -0.375489 0.002455 0.006722
4.95517 8.79169 2.60988 0.048023 -0.142660 -0.153366
0.21363 7.29718 7.60622 0.023123 -0.008167 0.097003
8.50964 5.81528 2.98020 -0.175890 0.127655 -0.089054
9.03478 1.36544 1.62961 -0.007762 -0.010986 -0.038881
6.37332 6.94988 9.77292 -0.015471 0.019407 0.027883
3.81566 5.84886 9.96084 0.186806 0.048781 -0.139211
5.29457 4.37453 1.34771 -0.327126 -0.106471 -0.052748
2.59996 0.47967 3.31298 0.095705 0.027625 0.179763
2.42761 1.02154 0.55853 -0.031169 -0.230687 0.152202
3.65211 3.18586 9.50685 0.029546 0.046723 0.018448
5.20699 4.12043 7.06302 0.124542 0.067692 0.037801
6.26587 8.25223 1.81572 0.129621 -0.131489 -0.150651
5.37929 6.53161 5.86538 0.003727 -0.037256 0.092424
4.16830 0.54404 8.46550 0.024923 -0.013165 -0.150756
4.84926 1.31367 0.79974 -0.019188 0.065573 0.111072
8.58856 7.42760 3.22872 0.007406 0.112536 0.138796
6.17296 2.26237 8.77612 -0.047050 -0.050028 0.113627
5.45835 1.48172 6.36830 0.112190 0.174497 -0.068903
0.49483 6.74289 9.11541 0.094187 -0.052776 0.015764
1.38367 1.81906 8.49525 -0.040058 -0.116355 0.035212
0.98856 8.73402 7.32005 -0.061724 -0.075485 0.031079
8.71074 7.36792 7.56793 -0.062216 0.016918 -0.041973
1.09619 7.33256 1.33193 0.473496 0.057793 0.402126
7.58016 3.01828 6.62375 -0.167527 0.011703 0.019921
9.24778 3.02561 8.69359 -0.064681 0.041731 0.063801
6.99909 5.16964 3.23246 0.132764 0.000719 0.044771
4.71663 8.02004 4.02731 0.005651 0.141920 0.238398
5.12837 8.89708 6.78784 -0.148195 0.042178 -0.018247
9.92872 8.78556 5.13500 -0.101771 0.124209 -0.072516
3.58285 8.53330 1.74463 -0.102898 0.191434 0.013645
5.37128 0.13720 3.03306 0.285485 0.253838 -0.039878
0.63287 6.22154 6.46186 0.068540 -0.098496 -0.086751
10.08248 3.72875 6.21411 0.066247 -0.022039 0.034446
9.56624 5.20307 4.06876 0.090075 -0.149098 0.134602
9.68567 0.88782 0.13792 0.029454 0.283058 -0.020463
6.65618 9.77474 9.47943 -0.038759 0.041056 -0.063594
8.95599 0.30686 3.16857 -0.144217 -0.060712 0.110295
1.38890 3.69484 0.57257 0.003349 0.057565 -0.071711
9.17210 0.41519 7.51013 0.024858 -0.129356 -0.078130
7.20085 8.95706 5.19492 0.135578 -0.008755 -0.087517
7.36209 2.01529 1.48822 -0.109921 -0.217655 -0.153599
8.96758 5.56491 1.18221 -0.012844 0.055291 0.126723
8.75284 8.23598 0.37299 0.141029 -0.240207 0.043428
3.24932 0.11204 5.78300 -0.373611 -0.284071 -0.115949
1.91254 4.87272 4.53957 0.042633 -0.010696 0.281623
4.31193 4.88942 3.96250 -0.181975 -0.044013 0.138300
5.54988 2.66263 3.32414 0.223637 -0.099811 0.641942
0.85233 1.09556 5.49520 0.002358 -0.259864 -0.155123
3.18451 2.71015 4.58096 -0.267680 -0.207257 0.477001
2.47970 4.14343 1.45247 -0.007139 -0.025444 0.041153
3.17057 4.13219 4.47015 0.064684 -0.078957 -0.303125
9.15671 9.15440 0.15031 -0.090631 -0.055905 0.048085
2.82581 9.33670 5.82338 0.101020 0.143528 -0.120787
5.62476 2.30853 4.29080 0.179694 0.239909 -0.284024
7.19450 2.59191 0.56835 0.111520 0.157431 0.170256
0.37175 1.97032 5.72389 -0.018671 0.160919 0.058257
2.25329 4.97869 1.99218 -0.058574 0.044504 -0.055388
6.56117 9.33414 8.47060 0.140365 0.053728 0.001648
8.10158 0.88151 3.58135 -0.012049 0.000896 0.159748
1.03208 4.48331 10.05221 -0.007421 -0.002392 -0.119002
8.35872 0.97063 7.02726 0.047382 -0.031272 -0.038937
7.66872 8.85556 6.18617 -0.089376 -0.026129 0.034646
9.41272 4.58396 1.03652 0.001089 -0.115635 -0.021781
7.59484 0.17886 9.46309 -0.020939 -0.007520 0.060343
9.79606 0.65891 3.79889 -0.018667 0.030273 -0.151241
0.53987 3.33752 1.16029 0.054278 0.046813 -0.018686
8.72768 9.73141 8.04567 -0.046491 -0.060954 -0.053270
4.21856 5.89849 4.09491 -0.045398 -0.183994 0.019487
6.84912 10.00158 5.16951 -0.020282 0.019176 -0.009838
8.02290 5.55718 0.61461 -0.111165 -0.078489 0.041142
4.18511 8.11501 9.08621 -0.086403 0.182245 -0.085048
8.00293 5.88234 5.67081 -0.016043 -0.021765 0.023326
2.99587 6.31859 2.59007 -0.093021 0.032825 0.027784
0.97937 9.52528 1.85000 -0.032365 -0.148772 -0.246348
9.55850 2.69900 1.99708 0.199896 -0.016907 0.145823
1.81332 8.16783 3.62925 -0.007437 -0.031581 -0.034653
0.80400 1.72499 2.29147 0.157868 -0.024337 -0.011754
7.58972 2.70433 2.32801 -0.124389 0.232147 -0.593896
1.63067 4.82651 3.56371 -0.155140 0.126864 -0.332958
4.01955 2.42167 4.03419 -0.074322 0.078867 0.081526
-----------------------------------------------------------------------------------
total drift: 0.004565 0.014274 -0.010240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.8863963286 eV
energy without entropy= -657.9279913652 energy(sigma->0) = -657.90026134
d Force = 0.1164551E-01[-0.332E-03, 0.236E-01] d Energy = 0.1169729E-01-0.518E-04
d Force =-0.4599473E+00[-0.454E+00,-0.466E+00] d Ewald =-0.4598096E+00-0.138E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.5236146E-01 (-0.3471714E+01)
number of electron 385.9999922 magnetization
augmentation part 18.9969538 magnetization
free energy = -0.657938758397E+03 energy without entropy= -0.657986369241E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.5798236E-01 (-0.7504589E-01)
number of electron 385.9999922 magnetization
augmentation part 18.9987249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
0.8967
free energy = -0.657996740762E+03 energy without entropy= -0.658046973846E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.8538001E-02 (-0.1929382E-02)
number of electron 385.9999922 magnetization
augmentation part 18.9967952 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
0.9948 1.9022
free energy = -0.657988202760E+03 energy without entropy= -0.658041743087E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.4747134E-02 (-0.1485085E-02)
number of electron 385.9999922 magnetization
augmentation part 18.9958746 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
2.0949 0.9591 0.7899
free energy = -0.657983455627E+03 energy without entropy= -0.658040213385E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.3579757E-04 (-0.7002343E-03)
number of electron 385.9999922 magnetization
augmentation part 18.9955701 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
2.1893 0.8686 0.8686 0.6383
free energy = -0.657983419829E+03 energy without entropy= -0.658040224987E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.2059752E-03 (-0.1447541E-03)
number of electron 385.9999922 magnetization
augmentation part 18.9955402 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1767
2.2960 0.9730 0.9730 0.8208 0.8208
free energy = -0.657983213854E+03 energy without entropy= -0.658039751208E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) : 0.9973185E-04 (-0.2191015E-04)
number of electron 385.9999922 magnetization
augmentation part 18.9957257 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2445
2.4619 1.2510 1.2510 0.9508 0.9508 0.6015
free energy = -0.657983114122E+03 energy without entropy= -0.658039665317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.4182742E-04 (-0.9197806E-05)
number of electron 385.9999922 magnetization
augmentation part 18.9955136 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.5347 1.4018 1.4018 0.9048 0.9048 0.7817 0.5856
free energy = -0.657983072295E+03 energy without entropy= -0.658039284847E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 26( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4496
total energy-change (2. order) : 0.6545088E-07 (-0.5985992E-05)
number of electron 385.9999922 magnetization
augmentation part 18.9955136 magnetization
free energy = -0.657983072229E+03 energy without entropy= -0.658039422428E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9197 2 -85.5792 3 -86.4994 4 -85.9255 5 -86.2869
6 -86.0902 7 -85.7944 8 -86.3536 9 -86.5023 10 -86.5936
11 -86.4671 12 -86.2911 13 -86.7767 14 -86.0227 15 -86.0666
16 -86.2727 17 -86.5770 18 -87.0101 19 -85.6384 20 -86.5218
21 -86.3033 22 -86.8154 23 -86.8863 24 -86.5794 25 -85.7501
26 -72.5500 27 -72.6486 28 -72.6811 29 -72.2127 30 -72.3657
31 -72.5671 32 -72.9437 33 -72.6559 34 -72.6777 35 -72.7264
36 -72.5480 37 -72.4727 38 -72.7068 39 -73.0289 40 -72.5359
41 -72.6758 42 -72.5887 43 -72.6985 44 -72.5740 45 -72.9413
46 -72.8654 47 -72.7267 48 -72.8960 49 -72.6295 50 -72.2188
51 -72.6901 52 -72.6318 53 -72.7540 54 -72.7941 55 -72.5414
56 -73.1024 57 -50.0749 58 -50.0984 59 -50.6140 60 -50.1955
61 -49.9480 62 -49.6646 63 -50.0220 64 -64.7223 65 -64.4397
66 -64.4432 67 -64.5022 68 -64.7680 69 -64.5264 70 -64.3904
71 -65.0098 72 -29.0027 73 -35.5721 74 -35.7501 75 -35.9215
76 -34.0376 77 -35.2800 78 -35.6562 79 -34.3728 80 -34.4238
81 -33.7298 82 -34.3823 83 -34.1564 84 -34.1277 85 -34.4777
86 -34.0105 87 -33.9945 88 -34.4367 89 -35.1190 90 -34.2489
91 -34.0920 92 -32.6608 93 -32.7085 94 -32.7038 95 -32.7830
96 -32.4849 97 -32.4248 98 -32.9790 99 -34.3737 100 -35.7499
101 -35.0770
E-fermi : 2.5536 XC(G=0): -9.1461 alpha+bet :-10.1318
Fermi energy: 2.5535594578
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2473 2.00000
2 -17.9734 2.00000
3 -17.8659 2.00000
4 -17.7497 2.00000
5 -17.6334 2.00000
6 -17.4835 2.00000
7 -17.4429 2.00000
8 -17.3234 2.00000
9 -17.1848 2.00000
10 -17.1451 2.00000
11 -17.0463 2.00000
12 -17.0034 2.00000
13 -16.9351 2.00000
14 -16.8937 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4390.00877 -4022.40437 -3713.60904 531.53084 -189.26742 156.34400
Hartree 2489.95233 2654.21908 2894.57811 64.86646 -97.45847 42.33240
E(xc) -1667.52347 -1667.52367 -1668.07732 0.54501 -0.40189 0.53120
Local -3411.68773 -3893.74673 -4447.37823 -541.78359 282.63191 -164.42376
n-local -135.13968 -120.92890 -125.88390 19.43538 -0.59031 -5.67450
augment 94.80943 91.86299 90.74473 -4.28339 -0.24392 -0.73742
Kinetic 6553.26065 6473.00442 6481.85577 -90.45769 6.96466 -26.28145
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.1338511 6.9538866 4.7011947 -20.1469855 1.6345535 2.0904672
in kB 39.9238919 10.6232417 7.1818726 -30.7779388 2.4970578 3.1935434
external PRESSURE = 19.2430021 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.231E+02 -.177E+01 0.548E+02 -.251E+02 0.172E+01 -.614E+02 0.195E+01 0.222E+00 0.658E+01 -.461E-03 0.345E-04 -.316E-02
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-----------------------------------------------------------------------------------------------
0.427E+02 -.105E+03 -.217E+02 0.561E-12 0.131E-12 -.707E-12 -.427E+02 0.105E+03 0.217E+02 0.485E-02 0.399E-02 -.273E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84200 6.80614 9.11414 -0.019465 -0.053499 0.142907
7.95062 5.93316 7.16868 -0.023019 0.006454 0.041156
3.89040 4.37687 0.49843 0.003755 -0.017877 0.008856
2.32988 7.60044 2.36707 0.150334 0.058210 0.095176
7.02184 8.28755 0.34842 0.025443 -0.031691 -0.059374
5.64832 5.71107 7.26134 -0.028591 -0.141696 -0.172330
2.40349 1.21719 4.77943 -0.008313 -0.320213 0.384509
5.58931 4.34552 2.99921 0.225182 -0.344974 -0.048578
5.40651 0.95446 9.47693 -0.116885 0.043439 0.152053
0.45732 5.03862 5.33826 -0.188445 -0.119925 -0.043422
4.48067 0.24365 6.87697 -0.348666 -0.018722 -0.352906
2.24734 2.34667 9.79311 -0.006109 -0.055022 0.023500
9.93146 1.52328 8.78063 -0.010340 0.098932 -0.083484
8.65562 8.82847 4.04645 0.025340 0.108311 0.123556
5.77550 1.46769 2.14932 0.106130 0.018647 -0.116827
9.93093 6.97308 0.45388 0.125233 0.020079 0.048450
8.85373 3.83197 7.32254 0.036200 -0.034873 -0.109325
6.07632 2.74122 7.22047 -0.086164 -0.023726 -0.030258
1.71960 0.61115 1.95761 0.084473 -0.054290 0.142191
5.59907 8.07741 5.41533 0.191848 0.094745 0.109653
0.22341 9.85747 6.31455 -0.132673 0.075052 -0.171802
4.95403 8.79458 2.60778 0.172841 0.182607 -0.102294
0.20811 7.29554 7.61203 0.133534 -0.034813 -0.179707
8.50135 5.81464 2.98256 0.214455 0.099108 0.103617
9.03530 1.38403 1.63287 -0.039005 -0.092859 0.025579
6.36998 6.95562 9.77202 -0.030584 0.039285 0.007632
3.81690 5.84297 9.95240 0.172399 -0.042856 -0.054383
5.28936 4.36525 1.35490 -0.133493 -0.086688 0.040219
2.59355 0.46619 3.31738 0.085179 0.047981 -0.071175
2.43395 1.01764 0.56539 0.036901 -0.057425 -0.123281
3.65832 3.17993 9.51032 0.037746 0.077493 0.048223
5.20373 4.11842 7.05918 0.153468 0.087129 0.055060
6.26211 8.25107 1.81114 0.135476 -0.147791 -0.074530
5.38168 6.52821 5.86666 -0.044729 0.066687 -0.106752
4.17139 0.53883 8.46134 0.063245 0.047851 0.094510
4.85141 1.30537 0.80674 0.254621 0.068416 -0.097957
8.58645 7.42624 3.23821 -0.033875 -0.144410 -0.057100
6.16998 2.25908 8.77405 -0.005584 -0.010684 0.107027
5.46063 1.48264 6.36284 0.129745 0.172408 0.003078
0.49195 6.73959 9.11497 0.072384 -0.088841 0.294884
1.37954 1.80864 8.50736 -0.126632 -0.071096 0.062540
0.98181 8.72840 7.32810 -0.100383 0.021386 -0.019941
8.70737 7.36820 7.57361 -0.122732 -0.006707 -0.029067
1.10072 7.32541 1.34892 -0.277353 -0.132050 -0.219633
7.57528 3.01622 6.62377 0.002566 0.086302 0.006331
9.23718 3.02932 8.70088 0.000923 -0.044452 0.026246
7.00325 5.16016 3.23248 -0.078736 -0.003641 0.090488
4.71934 8.02558 4.02503 -0.052041 0.050112 0.200742
5.11865 8.89811 6.78186 0.062607 -0.217470 -0.011008
9.92536 8.78409 5.13606 -0.233600 0.113106 -0.170248
3.58434 8.53474 1.74532 -0.200266 0.122825 -0.001400
5.39201 0.14344 3.02739 0.209568 -0.043454 -0.030908
0.62811 6.21856 6.46175 0.028802 0.056602 0.099076
10.08547 3.72534 6.21695 -0.044504 -0.006126 0.137024
9.56743 5.19956 4.07490 -0.158599 -0.036312 -0.093611
9.66743 0.89168 0.14110 0.065586 0.234597 0.037129
6.66012 9.77847 9.48143 0.061174 0.002260 -0.176807
8.95446 0.30950 3.15718 -0.217127 -0.151737 0.142157
1.39227 3.69850 0.56567 0.015732 0.111043 0.002895
9.16904 0.41316 7.51041 -0.039552 -0.041147 0.031036
7.20113 8.95240 5.19411 0.087178 0.024323 -0.092335
7.36750 2.04953 1.48881 -0.143916 -0.293976 -0.269940
8.96288 5.56226 1.18810 -0.039170 -0.041830 -0.023946
8.74987 8.23192 0.37769 0.125052 0.013505 -0.014685
3.24972 0.11034 5.77190 0.139665 0.136196 0.184000
1.91002 4.87121 4.54164 0.102719 -0.070381 -0.151618
4.30636 4.88510 3.95119 -0.347768 0.173721 0.333205
5.54382 2.65974 3.35008 0.304989 0.263170 -0.006963
0.84912 1.08731 5.48768 -0.174655 0.053540 -0.072782
3.17635 2.70645 4.59508 0.050155 0.112147 0.227771
2.48029 4.15242 1.44964 -0.063608 -0.031187 -0.046804
3.16455 4.12408 4.45131 -0.092403 -0.029027 -0.049564
9.15381 9.15167 0.14751 -0.116586 -0.138489 0.087399
2.82313 9.34452 5.80962 0.010609 -0.105735 -0.101970
5.65861 2.31409 4.30400 0.170925 0.057752 0.100883
7.19953 2.59792 0.55455 0.097720 0.183007 0.102375
0.37755 1.97321 5.72455 0.090075 -0.117850 0.007903
2.25089 4.99447 1.97834 -0.056154 0.031772 -0.047340
6.56633 9.33798 8.46913 0.175490 0.077283 0.076606
8.10430 0.87780 3.58736 -0.019504 0.029659 0.136020
1.03034 4.48678 10.04311 0.041018 -0.068633 -0.068529
8.35821 0.97238 7.02409 0.065799 -0.080237 -0.007698
7.66198 8.85149 6.18927 -0.059855 -0.016426 -0.012391
9.41086 4.57805 1.03734 -0.057490 0.031809 0.018350
7.59722 0.18906 9.46994 -0.066191 -0.057368 0.043492
9.79615 0.64976 3.78736 0.063404 0.065513 -0.083059
0.54491 3.34128 1.15840 0.073189 0.071768 -0.058489
8.72663 9.72441 8.04142 -0.067761 -0.014926 -0.059937
4.21776 5.89295 4.10099 -0.083563 -0.213307 0.000234
6.84782 9.99696 5.16427 -0.030293 0.001072 0.008796
8.01336 5.54977 0.62139 -0.016307 -0.067534 0.083664
4.18249 8.11886 9.08439 -0.079144 0.119191 -0.085249
8.00079 5.88033 5.67692 -0.013705 -0.016809 0.014238
2.99079 6.31728 2.59085 0.007380 -0.052952 0.048370
0.97707 9.52334 1.82382 -0.052158 -0.193059 -0.212595
9.60448 2.69944 1.99874 0.041450 -0.022249 0.163130
1.81464 8.16313 3.62776 0.002888 -0.010459 0.013597
0.82253 1.71682 2.28848 0.051576 0.053636 0.014492
7.59698 2.76005 2.29957 -0.110892 0.335935 -0.394123
1.62221 4.84075 3.55840 -0.071514 0.166310 -0.015282
4.02808 2.41407 4.06639 -0.114068 0.107124 0.131381
-----------------------------------------------------------------------------------
total drift: -0.000941 0.016227 -0.007141
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.9830722293 eV
energy without entropy= -658.0394224276 energy(sigma->0) = -658.00185563
d Force = 0.9857289E-01[ 0.240E-01, 0.173E+00] d Energy = 0.9667590E-01 0.190E-02
d Force = 0.2127342E+01[ 0.214E+01, 0.212E+01] d Ewald = 0.2126457E+01 0.885E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.096676 1 .order -0.098573 -0.173155 -0.023991
(g-gl).g = 0.303E+00 g.g = 0.300E+00 gl.gl = 0.369E+00
g(Force) = 0.300E+00 g(Stress)= 0.000E+00 ortho =-0.151E-02
gamma = 0.81939
trial = 0.58044
opt step = 0.68300 (harmonic = 0.67379) maximal distance =0.06557104
next E = -657.985181 (d E = -0.09879)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3944
total energy-change (2. order) :-0.5089455E-03 (-0.1083984E+00)
number of electron 385.9999911 magnetization
augmentation part 18.9956690 magnetization
free energy = -0.657983581240E+03 energy without entropy= -0.658040200988E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1827822E-02 (-0.2355709E-02)
number of electron 385.9999911 magnetization
augmentation part 18.9948278 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8692
0.8692
free energy = -0.657985409062E+03 energy without entropy= -0.658041539761E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.2456618E-03 (-0.6177672E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9954279 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1667
0.9362 1.3973
free energy = -0.657985163400E+03 energy without entropy= -0.658041614558E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.9353429E-04 (-0.3968667E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9951980 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.0878 0.9606 0.5807
free energy = -0.657985069866E+03 energy without entropy= -0.658041135733E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1056822E-04 (-0.1461597E-04)
number of electron 385.9999911 magnetization
augmentation part 18.9954732 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1730
2.1930 0.9694 0.9694 0.5603
free energy = -0.657985059298E+03 energy without entropy= -0.658041356011E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 27( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.2002122E-05 (-0.3478415E-05)
number of electron 385.9999911 magnetization
augmentation part 18.9954732 magnetization
free energy = -0.657985057296E+03 energy without entropy= -0.658041290417E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9193 2 -85.5796 3 -86.5007 4 -85.9147 5 -86.2919
6 -86.0891 7 -85.7816 8 -86.3573 9 -86.5081 10 -86.5808
11 -86.4668 12 -86.2928 13 -86.7801 14 -86.0249 15 -86.0666
16 -86.2867 17 -86.5793 18 -87.0101 19 -85.6289 20 -86.5243
21 -86.3006 22 -86.8175 23 -86.8835 24 -86.5850 25 -85.7532
26 -72.5464 27 -72.6518 28 -72.6894 29 -72.2040 30 -72.3644
31 -72.5675 32 -72.9425 33 -72.6599 34 -72.6845 35 -72.7360
36 -72.5366 37 -72.4807 38 -72.7129 39 -73.0304 40 -72.5441
41 -72.6730 42 -72.5845 43 -72.7038 44 -72.5676 45 -72.9446
46 -72.8670 47 -72.7390 48 -72.9018 49 -72.6302 50 -72.2106
51 -72.6888 52 -72.6217 53 -72.7476 54 -72.7896 55 -72.5303
56 -73.1112 57 -50.0847 58 -50.1018 59 -50.6147 60 -50.1990
61 -49.9474 62 -49.6675 63 -50.0301 64 -64.7353 65 -64.4268
66 -64.4294 67 -64.5032 68 -64.7628 69 -64.5218 70 -64.3839
71 -65.0062 72 -28.9991 73 -35.5795 74 -35.7488 75 -35.9336
76 -34.0407 77 -35.2624 78 -35.6507 79 -34.3807 80 -34.4260
81 -33.7269 82 -34.3815 83 -34.1536 84 -34.1273 85 -34.4863
86 -34.0163 87 -33.9955 88 -34.4384 89 -35.1217 90 -34.2458
91 -34.0929 92 -32.6587 93 -32.7081 94 -32.7057 95 -32.7816
96 -32.4938 97 -32.4161 98 -32.9769 99 -34.3819 100 -35.7244
101 -35.0622
E-fermi : 2.5565 XC(G=0): -9.1461 alpha+bet :-10.1318
Fermi energy: 2.5564661879
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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3 -17.8653 2.00000
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168 0.3804 2.00000
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188 1.9158 2.00006
189 2.1976 2.02932
190 2.2722 2.06194
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193 2.4369 1.83804
194 6.2804 -0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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3 -17.8876 2.00000
4 -17.7674 2.00000
5 -17.5909 2.00000
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22 -16.4891 2.00000
23 -16.4388 2.00000
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25 -16.3882 2.00000
26 -16.3643 2.00000
27 -16.2700 2.00000
28 -16.2485 2.00000
29 -16.2140 2.00000
30 -16.1931 2.00000
31 -15.9971 2.00000
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34 -13.1783 2.00000
35 -13.1164 2.00000
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66 -4.8996 2.00000
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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 492.47108 492.47108 492.47108
Ewald -4392.21635 -4019.85453 -3714.32935 531.06031 -189.96921 155.30629
Hartree 2488.71580 2655.20928 2894.41670 64.44809 -97.67631 41.83043
E(xc) -1667.52325 -1667.51839 -1668.07824 0.54481 -0.40195 0.53706
Local -3408.27027 -3897.15759 -4446.65444 -540.85523 283.48193 -162.87231
n-local -135.12621 -120.81659 -125.86852 19.41897 -0.59815 -5.74847
augment 94.80778 91.84961 90.75232 -4.28223 -0.24350 -0.73913
Kinetic 6553.18218 6472.81648 6482.02763 -90.51635 6.94653 -26.44096
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.0407686 6.9993386 4.7371807 -20.1816314 1.5393625 1.8729002
in kB 39.7816925 10.6926773 7.2368473 -30.8308664 2.3516374 2.8611728
external PRESSURE = 19.2370724 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.418E+02 -.106E+03 -.215E+02 -.639E-13 -.426E-13 -.384E-12 -.418E+02 0.106E+03 0.215E+02 0.155E-02 -.259E-01 0.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84127 6.80608 9.11386 -0.000388 -0.037368 0.123978
7.95094 5.93301 7.16973 -0.039456 -0.000075 0.035348
3.89191 4.37641 0.49874 -0.053249 -0.017992 -0.009151
2.33004 7.59944 2.36734 0.183545 0.090042 0.124229
7.02140 8.28888 0.34871 0.016474 -0.069247 -0.073074
5.64809 5.71070 7.26032 -0.024219 -0.151476 -0.129731
2.40353 1.21830 4.77821 -0.037376 -0.396826 0.408854
5.58827 4.34621 3.00091 0.265243 -0.412829 -0.073312
5.40748 0.95338 9.47599 -0.165091 0.075982 0.227624
0.45731 5.03845 5.33887 -0.181540 -0.135420 -0.053512
4.48170 0.24380 6.87747 -0.419320 -0.017221 -0.448056
2.24815 2.34636 9.79376 -0.012891 -0.072288 0.029299
9.92972 1.52312 8.78247 0.007670 0.116784 -0.124304
8.65498 8.82849 4.04469 0.047184 0.138357 0.181372
5.77752 1.47044 2.15037 0.079693 0.013320 -0.127603
9.92885 6.97318 0.45351 0.227575 -0.000014 0.101953
8.85316 3.83170 7.32266 0.050885 -0.040100 -0.117502
6.07620 2.74097 7.22029 -0.106890 -0.016188 -0.033362
1.72008 0.60931 1.95676 0.096749 -0.066064 0.184090
5.59859 8.07698 5.41451 0.203186 0.105826 0.135762
0.22217 9.85712 6.31512 -0.105731 0.059357 -0.187667
4.95383 8.79509 2.60740 0.195543 0.237519 -0.096559
0.20713 7.29525 7.61305 0.148410 -0.047597 -0.228491
8.49989 5.81453 2.98298 0.284157 0.091701 0.138488
9.03539 1.38731 1.63345 -0.042970 -0.096128 0.034928
6.36939 6.95663 9.77187 -0.030664 0.046007 0.006258
3.81712 5.84193 9.95091 0.170635 -0.055529 -0.036962
5.28844 4.36360 1.35617 -0.095349 -0.084015 0.057199
2.59241 0.46381 3.31816 0.083291 0.048505 -0.102458
2.43507 1.01695 0.56661 0.050636 -0.029130 -0.172808
3.65942 3.17888 9.51093 0.038740 0.079400 0.050765
5.20316 4.11807 7.05851 0.157881 0.084171 0.057826
6.26145 8.25087 1.81033 0.136002 -0.149253 -0.059117
5.38210 6.52761 5.86689 -0.054113 0.093867 -0.148408
4.17194 0.53792 8.46061 0.064684 0.056617 0.130240
4.85179 1.30390 0.80798 0.303323 0.068408 -0.134277
8.58608 7.42600 3.23989 -0.040526 -0.186900 -0.091056
6.16946 2.25850 8.77369 0.001128 -0.006160 0.105710
5.46103 1.48281 6.36188 0.126738 0.162698 0.013492
0.49144 6.73900 9.11489 0.068713 -0.093598 0.344409
1.37881 1.80680 8.50950 -0.143267 -0.066311 0.064570
0.98061 8.72741 7.32952 -0.104074 0.047106 -0.033827
8.70677 7.36825 7.57461 -0.129665 -0.004800 -0.026504
1.10152 7.32415 1.35193 -0.408494 -0.162728 -0.328028
7.57442 3.01585 6.62378 0.032765 0.096139 0.002797
9.23531 3.02998 8.70216 0.013322 -0.063882 0.020341
7.00399 5.15848 3.23248 -0.114951 -0.003886 0.098194
4.71982 8.02656 4.02463 -0.063478 0.038011 0.195578
5.11693 8.89829 6.78080 0.091255 -0.253235 -0.014872
9.92477 8.78384 5.13625 -0.251960 0.119026 -0.184950
3.58460 8.53499 1.74544 -0.216875 0.113281 -0.003687
5.39567 0.14454 3.02639 0.194783 -0.096616 -0.027778
0.62727 6.21803 6.46173 0.021273 0.087763 0.135053
10.08600 3.72474 6.21746 -0.063494 -0.011573 0.155106
9.56764 5.19893 4.07598 -0.205987 -0.015365 -0.135905
9.66421 0.89237 0.14166 0.072088 0.224602 0.047314
6.66081 9.77913 9.48178 0.078818 -0.004838 -0.197865
8.95419 0.30996 3.15517 -0.230073 -0.166637 0.152240
1.39287 3.69914 0.56445 0.013855 0.122693 0.012738
9.16850 0.41280 7.51045 -0.048431 -0.024792 0.047035
7.20118 8.95158 5.19397 0.078492 0.032145 -0.092822
7.36845 2.05558 1.48892 -0.151099 -0.312364 -0.289099
8.96205 5.56180 1.18914 -0.043740 -0.058009 -0.051254
8.74935 8.23120 0.37852 0.121504 0.060692 -0.024714
3.24979 0.11004 5.76993 0.204727 0.206242 0.233749
1.90957 4.87095 4.54200 0.109548 -0.078009 -0.225445
4.30538 4.88433 3.94919 -0.377213 0.213590 0.367780
5.54275 2.65923 3.35466 0.317545 0.321729 -0.121813
0.84856 1.08586 5.48634 -0.196196 0.105640 -0.057064
3.17491 2.70579 4.59757 0.104549 0.157768 0.188383
2.48039 4.15401 1.44914 -0.064011 -0.036790 -0.057261
3.16349 4.12264 4.44798 -0.123910 -0.016882 -0.007312
9.15330 9.15119 0.14702 -0.120980 -0.153179 0.094461
2.82265 9.34590 5.80718 -0.007959 -0.155660 -0.097894
5.66459 2.31507 4.30633 0.172774 0.027668 0.166294
7.20041 2.59898 0.55211 0.095448 0.185698 0.091891
0.37858 1.97372 5.72467 0.107148 -0.157411 0.002406
2.25047 4.99726 1.97590 -0.054881 0.027701 -0.049517
6.56725 9.33865 8.46887 0.181903 0.081145 0.090093
8.10478 0.87715 3.58842 -0.020182 0.034162 0.131664
1.03003 4.48739 10.04150 0.049655 -0.081487 -0.060132
8.35812 0.97269 7.02353 0.069069 -0.088220 -0.002105
7.66079 8.85078 6.18981 -0.054721 -0.015002 -0.020577
9.41054 4.57700 1.03748 -0.067310 0.058147 0.025526
7.59764 0.19087 9.47115 -0.074095 -0.065808 0.040582
9.79616 0.64815 3.78532 0.077975 0.071353 -0.073203
0.54581 3.34194 1.15806 0.079312 0.075451 -0.067715
8.72645 9.72317 8.04067 -0.070571 -0.007304 -0.061690
4.21762 5.89197 4.10207 -0.090820 -0.221393 -0.003487
6.84759 9.99615 5.16334 -0.031363 -0.001916 0.012047
8.01167 5.54846 0.62259 0.000872 -0.065366 0.091140
4.18202 8.11954 9.08407 -0.077582 0.108760 -0.083992
8.00041 5.87998 5.67800 -0.011967 -0.016083 0.012470
2.98989 6.31705 2.59099 0.025528 -0.067591 0.052452
0.97667 9.52300 1.81919 -0.055255 -0.200809 -0.206326
9.61260 2.69952 1.99903 0.011179 -0.027983 0.166601
1.81487 8.16230 3.62750 0.004777 -0.005939 0.022214
0.82580 1.71537 2.28795 0.033611 0.066832 0.019735
7.59827 2.76990 2.29455 -0.108421 0.353587 -0.360780
1.62072 4.84327 3.55746 -0.055705 0.171280 0.041479
4.02958 2.41273 4.07208 -0.123355 0.112514 0.141272
-----------------------------------------------------------------------------------
total drift: -0.003499 0.015602 -0.005633
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -657.9850572957 eV
energy without entropy= -658.0412904171 energy(sigma->0) = -658.00380167
d Force = 0.2021311E-02[-0.197E-03, 0.424E-02] d Energy = 0.1985066E-02 0.362E-04
d Force = 0.3780330E+00[ 0.378E+00, 0.378E+00] d Ewald = 0.3780298E+00 0.322E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.4224078E-01 (-0.3480773E+01)
number of electron 385.9999862 magnetization
augmentation part 19.0037990 magnetization
free energy = -0.658027300083E+03 energy without entropy= -0.658084557575E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.6223481E-01 (-0.7568129E-01)
number of electron 385.9999862 magnetization
augmentation part 19.0056668 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9001
0.9001
free energy = -0.658089534897E+03 energy without entropy= -0.658145119775E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.6473134E-02 (-0.1687102E-02)
number of electron 385.9999862 magnetization
augmentation part 19.0030642 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4670
1.0064 1.9276
free energy = -0.658083061763E+03 energy without entropy= -0.658138662079E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2249097E-02 (-0.1430382E-02)
number of electron 385.9999862 magnetization
augmentation part 19.0012993 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3004
2.1255 0.9214 0.8543
free energy = -0.658080812666E+03 energy without entropy= -0.658134845070E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.8868461E-04 (-0.3515803E-03)
number of electron 385.9999862 magnetization
augmentation part 19.0021968 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2052
2.2552 0.9222 0.9222 0.7210
free energy = -0.658080901351E+03 energy without entropy= -0.658134432896E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1125639E-03 (-0.8285838E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0016382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2039
2.3808 1.0821 1.0821 0.7372 0.7372
free energy = -0.658080788787E+03 energy without entropy= -0.658133393162E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4920
total energy-change (2. order) : 0.9299902E-04 (-0.1071695E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0018343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2577
2.4554 1.3136 1.3136 0.9123 0.9123 0.6387
free energy = -0.658080695788E+03 energy without entropy= -0.658132363770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.1493221E-03 (-0.9174165E-05)
number of electron 385.9999862 magnetization
augmentation part 19.0019209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
2.4782 1.4033 1.2821 0.9505 0.9505 0.5771 0.5771
free energy = -0.658080546466E+03 energy without entropy= -0.658130676573E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1636245E-04 (-0.1162573E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0018936 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0410
2.4699 1.5251 1.1793 0.9604 0.9604 0.5958 0.5013 0.1362
free energy = -0.658080530103E+03 energy without entropy= -0.658130393317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2528
total energy-change (2. order) : 0.1296761E-04 (-0.1741058E-06)
number of electron 385.9999862 magnetization
augmentation part 19.0019105 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1702
2.4337 1.8304 0.9649 0.9649 1.0036 1.0036 1.0813 0.6249 0.6249
free energy = -0.658080517136E+03 energy without entropy= -0.658130292142E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4840
total energy-change (2. order) : 0.1732733E-03 (-0.5539522E-05)
number of electron 385.9999862 magnetization
augmentation part 19.0019440 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
1.9872 1.9872 1.6753 1.6753 1.0113 0.8481 0.8481 0.6664 0.6962 0.6962
free energy = -0.658080343862E+03 energy without entropy= -0.658128566025E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.2574096E-03 (-0.1729862E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0019720 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6892
7.0562 2.6977 1.6863 0.7915 0.7915 1.2796 1.0090 1.0090 0.9576 0.6514
0.6514
free energy = -0.658080086453E+03 energy without entropy= -0.658125828033E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5504
total energy-change (2. order) : 0.1537467E-03 (-0.9228517E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0022326 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
2.1488 2.1488 2.2698 2.0892 1.1638 1.1638 0.9070 0.9070 0.9917 0.9101
0.6929 0.6929
free energy = -0.658079932706E+03 energy without entropy= -0.658121806771E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.1484962E-03 (-0.1531237E-03)
number of electron 385.9999862 magnetization
augmentation part 19.0020237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3706
2.6973 2.6973 2.5101 2.1720 0.8650 0.8650 1.1168 1.1168 1.0985 0.9548
0.6836 0.6836 0.3568
free energy = -0.658080081202E+03 energy without entropy= -0.658126294520E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.9275031E-04 (-0.5909633E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0018764 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
2.7587 2.7587 2.7494 1.9484 1.3471 1.0562 1.0562 0.8350 0.8350 0.9077
0.6893 0.6893 0.5143 0.5143
free energy = -0.658080173953E+03 energy without entropy= -0.658126855110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5064
total energy-change (2. order) : 0.1743661E-03 (-0.2379283E-05)
number of electron 385.9999862 magnetization
augmentation part 19.0018417 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2831
2.5825 2.5825 2.7844 2.3108 1.2252 1.0783 1.0783 0.8586 0.8586 0.9470
0.6900 0.6900 0.5793 0.5793 0.4018
free energy = -0.658079999587E+03 energy without entropy= -0.658124975907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.3250482E-04 (-0.1837664E-04)
number of electron 385.9999862 magnetization
augmentation part 19.0019088 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2021
2.5638 2.5638 2.7936 2.3185 1.2262 1.0802 1.0802 0.8580 0.8580 0.9474
0.6906 0.6906 0.5694 0.5694 0.3919 0.0322
free energy = -0.658079967082E+03 energy without entropy= -0.658124434649E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 28( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.3852827E-05 (-0.3195781E-05)
number of electron 385.9999862 magnetization
augmentation part 19.0019088 magnetization
free energy = -0.658079970935E+03 energy without entropy= -0.658124460916E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8841 2 -85.5467 3 -86.4697 4 -85.9205 5 -86.2720
6 -86.0459 7 -85.8563 8 -86.3375 9 -86.4935 10 -86.6039
11 -86.5602 12 -86.2884 13 -86.7679 14 -86.0485 15 -86.1271
16 -86.2195 17 -86.5755 18 -87.0026 19 -85.6188 20 -86.4981
21 -86.3652 22 -86.8790 23 -86.8879 24 -86.5441 25 -85.7641
26 -72.5075 27 -72.6553 28 -72.7096 29 -72.2429 30 -72.3436
31 -72.5502 32 -72.9482 33 -72.6802 34 -72.6590 35 -72.7448
36 -72.5517 37 -72.4893 38 -72.6838 39 -73.0643 40 -72.4989
41 -72.6679 42 -72.6101 43 -72.6953 44 -72.5013 45 -72.9445
46 -72.8516 47 -72.7095 48 -72.8798 49 -72.6507 50 -72.2673
51 -72.7204 52 -72.6610 53 -72.7691 54 -72.8306 55 -72.5343
56 -73.1005 57 -50.0736 58 -50.1407 59 -50.5654 60 -50.2147
61 -49.9560 62 -49.6845 63 -49.9771 64 -64.7180 65 -64.6260
66 -64.3474 67 -64.4288 68 -64.7846 69 -64.6347 70 -64.3541
71 -64.9361 72 -28.8997 73 -35.6279 74 -35.8688 75 -35.9385
76 -34.0742 77 -35.3774 78 -35.5644 79 -34.4247 80 -34.4752
81 -33.6751 82 -34.4038 83 -34.1640 84 -34.0717 85 -34.5089
86 -34.0509 87 -33.9633 88 -34.4559 89 -35.1966 90 -34.2647
91 -34.0337 92 -32.5981 93 -32.6785 94 -32.7331 95 -32.7587
96 -32.4904 97 -32.4478 98 -32.9567 99 -34.3341 100 -35.6316
101 -35.0331
E-fermi : 2.6148 XC(G=0): -9.1456 alpha+bet :-10.1318
Fermi energy: 2.6147586776
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2550 2.00000
2 -17.9704 2.00000
3 -17.8673 2.00000
4 -17.7438 2.00000
5 -17.6331 2.00000
6 -17.4946 2.00000
7 -17.4532 2.00000
8 -17.3318 2.00000
9 -17.1927 2.00000
10 -17.1592 2.00000
11 -17.0463 2.00000
12 -16.9999 2.00000
13 -16.9356 2.00000
14 -16.8888 2.00000
15 -16.8307 2.00000
16 -16.7906 2.00000
17 -16.7228 2.00000
18 -16.6819 2.00000
19 -16.6097 2.00000
20 -16.5833 2.00000
21 -16.5040 2.00000
22 -16.5002 2.00000
23 -16.4602 2.00000
24 -16.4149 2.00000
25 -16.3827 2.00000
26 -16.3754 2.00000
27 -16.2637 2.00000
28 -16.2616 2.00000
29 -16.2096 2.00000
30 -16.1459 2.00000
31 -16.0375 2.00000
32 -13.9492 2.00000
33 -13.7940 2.00000
34 -13.3212 2.00000
35 -13.0797 2.00000
36 -12.8699 2.00000
37 -12.4815 2.00000
38 -12.3238 2.00000
39 -12.2282 2.00000
40 -10.1509 2.00000
41 -9.8967 2.00000
42 -9.5985 2.00000
43 -9.4406 2.00000
44 -9.2437 2.00000
45 -8.9656 2.00000
46 -8.3829 2.00000
47 -7.4748 2.00000
48 -7.3591 2.00000
49 -6.9541 2.00000
50 -6.8713 2.00000
51 -6.7618 2.00000
52 -6.5916 2.00000
53 -6.5305 2.00000
54 -6.4628 2.00000
55 -6.3703 2.00000
56 -6.1292 2.00000
57 -6.0537 2.00000
58 -5.9062 2.00000
59 -5.7495 2.00000
60 -5.5352 2.00000
61 -5.4605 2.00000
62 -5.3581 2.00000
63 -5.2690 2.00000
64 -5.1343 2.00000
65 -5.0893 2.00000
66 -4.8926 2.00000
67 -4.7657 2.00000
68 -4.7247 2.00000
69 -4.6037 2.00000
70 -4.5353 2.00000
71 -4.5059 2.00000
72 -4.4726 2.00000
73 -4.3135 2.00000
74 -4.2400 2.00000
75 -4.1462 2.00000
76 -4.0809 2.00000
77 -3.9954 2.00000
78 -3.9653 2.00000
79 -3.8660 2.00000
80 -3.8397 2.00000
81 -3.7778 2.00000
82 -3.7160 2.00000
83 -3.6798 2.00000
84 -3.5958 2.00000
85 -3.5030 2.00000
86 -3.4387 2.00000
87 -3.3753 2.00000
88 -3.3258 2.00000
89 -3.2922 2.00000
90 -3.2668 2.00000
91 -3.2081 2.00000
92 -3.1127 2.00000
93 -3.0438 2.00000
94 -3.0166 2.00000
95 -2.9402 2.00000
96 -2.8601 2.00000
97 -2.7954 2.00000
98 -2.7410 2.00000
99 -2.6956 2.00000
100 -2.6374 2.00000
101 -2.5582 2.00000
102 -2.5076 2.00000
103 -2.4496 2.00000
104 -2.3954 2.00000
105 -2.3195 2.00000
106 -2.3041 2.00000
107 -2.2116 2.00000
108 -2.1262 2.00000
109 -2.0724 2.00000
110 -2.0512 2.00000
111 -1.9638 2.00000
112 -1.9409 2.00000
113 -1.8974 2.00000
114 -1.8489 2.00000
115 -1.7889 2.00000
116 -1.7346 2.00000
117 -1.6667 2.00000
118 -1.6341 2.00000
119 -1.6096 2.00000
120 -1.5501 2.00000
121 -1.4958 2.00000
122 -1.4489 2.00000
123 -1.3973 2.00000
124 -1.3766 2.00000
125 -1.2881 2.00000
126 -1.2480 2.00000
127 -1.2114 2.00000
128 -1.1953 2.00000
129 -1.1667 2.00000
130 -1.1110 2.00000
131 -1.0881 2.00000
132 -0.9999 2.00000
133 -0.9845 2.00000
134 -0.8879 2.00000
135 -0.8509 2.00000
136 -0.8235 2.00000
137 -0.8086 2.00000
138 -0.7643 2.00000
139 -0.7187 2.00000
140 -0.6898 2.00000
141 -0.6435 2.00000
142 -0.6038 2.00000
143 -0.5923 2.00000
144 -0.5379 2.00000
145 -0.4925 2.00000
146 -0.4904 2.00000
147 -0.4416 2.00000
148 -0.4327 2.00000
149 -0.3812 2.00000
150 -0.3729 2.00000
151 -0.3288 2.00000
152 -0.2872 2.00000
153 -0.2180 2.00000
154 -0.1789 2.00000
155 -0.1448 2.00000
156 -0.0996 2.00000
157 -0.0839 2.00000
158 -0.0494 2.00000
159 -0.0269 2.00000
160 0.0618 2.00000
161 0.0906 2.00000
162 0.1204 2.00000
163 0.1501 2.00000
164 0.2057 2.00000
165 0.2429 2.00000
166 0.2895 2.00000
167 0.3302 2.00000
168 0.3772 2.00000
169 0.4175 2.00000
170 0.4752 2.00000
171 0.5202 2.00000
172 0.5749 2.00000
173 0.6320 2.00000
174 0.6432 2.00000
175 0.7699 2.00000
176 0.7808 2.00000
177 0.8069 2.00000
178 0.8298 2.00000
179 0.9610 2.00000
180 1.0218 2.00000
181 1.0699 2.00000
182 1.2749 2.00000
183 1.3103 2.00000
184 1.3604 2.00000
185 1.5084 2.00000
186 1.6832 2.00000
187 1.7060 2.00000
188 1.9518 2.00003
189 2.1801 2.00879
190 2.2344 2.02168
191 2.3221 2.05849
192 2.4185 2.04618
193 2.4887 1.86647
194 6.3300 -0.00000
195 6.6957 -0.00000
196 7.0008 -0.00000
197 7.1518 -0.00000
198 7.3586 -0.00000
199 7.6906 -0.00000
200 7.7795 -0.00000
201 7.9048 -0.00000
202 7.9338 -0.00000
203 8.0342 0.00000
204 8.1321 0.00000
205 8.2691 0.00000
206 8.3007 0.00000
207 8.3476 0.00000
208 8.4425 0.00000
209 8.5158 0.00000
210 8.6132 0.00000
211 8.6634 0.00000
212 8.7873 0.00000
213 8.8370 0.00000
214 8.8763 0.00000
215 8.9626 0.00000
216 9.0200 0.00000
217 9.1259 0.00000
218 9.2024 0.00000
219 9.2422 0.00000
220 9.2762 0.00000
221 9.3499 0.00000
222 9.4230 0.00000
223 9.4516 0.00000
224 9.5488 0.00000
225 9.5675 0.00000
226 9.6231 0.00000
227 9.7077 0.00000
228 9.7871 0.00000
229 9.8150 0.00000
230 9.8964 0.00000
231 9.8994 0.00000
232 9.9512 0.00000
233 10.0362 0.00000
234 10.1079 0.00000
235 10.1334 0.00000
236 10.1903 0.00000
237 10.2578 0.00000
238 10.3419 0.00000
239 10.3863 0.00000
240 10.4397 0.00000
241 10.4704 0.00000
242 10.4948 0.00000
243 10.5463 0.00000
244 10.5834 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2444 2.00000
2 -17.9829 2.00000
3 -17.8854 2.00000
4 -17.7603 2.00000
5 -17.5959 2.00000
6 -17.4712 2.00000
7 -17.4403 2.00000
8 -17.3312 2.00000
9 -17.2516 2.00000
10 -17.1562 2.00000
11 -17.0241 2.00000
12 -16.9918 2.00000
13 -16.9404 2.00000
14 -16.9112 2.00000
15 -16.8138 2.00000
16 -16.8090 2.00000
17 -16.7169 2.00000
18 -16.6482 2.00000
19 -16.6222 2.00000
20 -16.5998 2.00000
21 -16.5084 2.00000
22 -16.4972 2.00000
23 -16.4336 2.00000
24 -16.4256 2.00000
25 -16.3916 2.00000
26 -16.3744 2.00000
27 -16.2631 2.00000
28 -16.2526 2.00000
29 -16.1970 2.00000
30 -16.1702 2.00000
31 -16.0333 2.00000
32 -13.9444 2.00000
33 -13.7924 2.00000
34 -13.3195 2.00000
35 -13.0864 2.00000
36 -12.8713 2.00000
37 -12.4809 2.00000
38 -12.3221 2.00000
39 -12.2352 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.713 26.109 -0.006 0.010 0.003 -0.011 0.019 0.007
26.109 36.434 -0.008 0.014 0.005 -0.015 0.027 0.009
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0.007 0.009 0.004 0.000 7.866 0.008 0.000 14.673
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 492.47108 492.47108 492.47108
Ewald -4400.72412 -4001.35179 -3723.56378 526.02128 -195.50998 166.86568
Hartree 2484.21926 2660.63214 2893.18428 60.15862 -99.83847 45.11477
E(xc) -1667.65600 -1667.61049 -1668.18846 0.53800 -0.41558 0.53971
Local -3395.12660 -3918.84500 -4437.84723 -531.54660 290.60064 -176.29772
n-local -135.59612 -120.60696 -126.74396 19.47909 -0.57325 -5.17448
augment 94.85262 91.80569 90.85743 -4.28267 -0.23077 -0.80474
Kinetic 6553.90400 6471.85154 6484.11763 -90.67002 7.14982 -28.16544
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.3441095 8.3462131 4.2869921 -20.3022946 1.1824123 2.0777821
in kB 40.2450972 12.7502566 6.5491078 -31.0151999 1.8063354 3.1741647
external PRESSURE = 19.8481539 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.259E+02 -.449E+02 -.161E+00 -.288E+02 0.509E+02 0.181E+01 0.299E+01 -.602E+01 -.159E+01 0.566E-02 -.140E-01 -.288E-02
0.250E+02 -.505E+02 -.321E+02 -.265E+02 0.563E+02 0.356E+02 0.151E+01 -.583E+01 -.356E+01 -.184E-02 0.437E-02 0.221E-02
-.483E+01 0.231E+02 0.381E+02 0.454E+01 -.253E+02 -.430E+02 0.468E+00 0.216E+01 0.486E+01 -.123E-03 0.174E-02 -.128E-02
0.205E+02 -.323E+02 -.249E+02 -.244E+02 0.350E+02 0.271E+02 0.386E+01 -.260E+01 -.214E+01 0.238E-02 -.150E-02 0.144E-02
0.211E+02 -.356E+02 0.343E+02 -.229E+02 0.394E+02 -.378E+02 0.185E+01 -.385E+01 0.343E+01 -.180E-02 -.217E-04 -.221E-02
0.277E+02 -.116E+02 0.277E+02 -.317E+02 0.143E+02 -.301E+02 0.402E+01 -.277E+01 0.247E+01 0.223E-02 -.118E-02 -.199E-02
-.133E+02 -.729E+00 -.370E+02 0.155E+02 0.218E+00 0.418E+02 -.224E+01 0.509E+00 -.487E+01 0.897E-03 0.272E-02 -.789E-03
-.104E+02 0.384E+02 0.625E+01 0.126E+02 -.433E+02 -.706E+01 -.224E+01 0.496E+01 0.845E+00 -.116E-02 -.488E-03 0.250E-03
-.353E+02 -.165E+02 0.227E+01 0.399E+02 0.193E+02 -.227E+01 -.461E+01 -.288E+01 0.237E-01 0.242E-03 0.739E-05 -.782E-03
-.220E+02 -.249E+02 -.141E+02 0.261E+02 0.265E+02 0.170E+02 -.409E+01 -.165E+01 -.305E+01 0.243E-02 -.973E-05 0.520E-02
0.424E+02 0.325E+01 -.298E+02 -.466E+02 -.502E+01 0.327E+02 0.422E+01 0.185E+01 -.303E+01 -.284E-02 -.267E-02 0.463E-03
0.183E+02 0.286E+02 -.166E+02 -.207E+02 -.330E+02 0.191E+02 0.226E+01 0.434E+01 -.259E+01 0.120E-02 0.138E-02 -.192E-02
0.158E+02 -.569E+02 -.140E+02 -.165E+02 0.645E+02 0.154E+02 0.511E+00 -.739E+01 -.130E+01 0.317E-03 0.402E-02 0.630E-03
-.268E+01 -.461E+02 0.107E+01 0.993E+00 0.511E+02 -.121E+01 0.166E+01 -.503E+01 0.168E+00 -.506E-04 0.795E-03 0.191E-03
0.301E+02 0.170E+02 0.284E+02 -.347E+02 -.172E+02 -.310E+02 0.457E+01 0.180E+00 0.271E+01 0.323E-03 0.297E-03 0.489E-03
0.277E+02 -.763E+01 0.685E+01 -.292E+02 0.105E+02 -.700E+01 0.152E+01 -.292E+01 0.870E-01 -.762E-03 0.366E-02 -.121E-02
0.674E+01 0.404E+01 0.130E+02 -.673E+01 -.417E+01 -.159E+02 -.103E-01 0.119E+00 0.296E+01 0.107E-02 0.105E-02 -.144E-02
0.764E-01 0.774E+01 -.712E+01 0.162E+01 -.107E+02 0.780E+01 -.160E+01 0.283E+01 -.624E+00 -.951E-04 0.351E-02 0.679E-03
0.171E+02 0.159E+02 0.219E+01 -.190E+02 -.188E+02 -.274E+01 0.184E+01 0.274E+01 0.408E+00 -.387E-03 0.123E-02 0.180E-02
-.233E+01 -.231E+02 -.200E+02 0.329E+01 0.257E+02 0.211E+02 -.115E+01 -.265E+01 -.881E+00 -.706E-03 -.246E-02 0.171E-02
0.109E+02 0.512E+01 -.250E+02 -.121E+02 -.386E+01 0.279E+02 0.119E+01 -.124E+01 -.284E+01 -.306E-03 0.428E-02 0.232E-02
0.186E+02 -.225E+02 -.184E+02 -.202E+02 0.253E+02 0.194E+02 0.165E+01 -.266E+01 -.907E+00 -.827E-03 -.350E-02 0.331E-02
-.297E+02 -.320E+02 -.320E+02 0.306E+02 0.358E+02 0.353E+02 -.108E+01 -.361E+01 -.368E+01 0.453E-03 -.181E-02 0.984E-03
0.232E+02 -.306E+01 0.544E+02 -.252E+02 0.318E+01 -.608E+02 0.199E+01 0.658E-01 0.649E+01 -.239E-02 -.502E-04 -.119E-03
-.282E+02 0.135E+02 0.138E+02 0.332E+02 -.150E+02 -.168E+02 -.517E+01 0.167E+01 0.317E+01 0.140E-02 -.611E-02 0.909E-03
-----------------------------------------------------------------------------------------------
0.424E+02 -.108E+03 -.194E+02 0.121E-12 0.666E-12 0.288E-12 -.424E+02 0.108E+03 0.194E+02 -.173E-02 -.210E-01 -.145E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83751 6.80470 9.11591 0.146197 0.133256 -0.158890
7.95152 5.93223 7.17614 -0.128852 -0.086872 -0.003947
3.89823 4.37351 0.50013 -0.334750 0.009960 -0.040096
2.33604 7.59678 2.37225 -0.147114 0.041054 -0.118461
7.01957 8.29385 0.34818 0.138919 -0.179434 -0.204899
5.64624 5.70452 7.25138 0.001560 0.095315 0.105269
2.40266 1.21288 4.78341 -0.086767 -0.056989 0.005163
5.59033 4.33815 3.00763 -0.045125 0.006375 0.124093
5.40789 0.94990 9.47753 -0.089643 0.105918 0.137948
0.45218 5.03376 5.34048 0.118059 -0.105779 -0.165091
4.47519 0.24409 6.86745 0.223544 0.028111 0.135760
2.25198 2.34274 9.79794 -0.060530 -0.000424 0.043120
9.92096 1.52561 8.78849 -0.006417 0.078476 -0.150248
8.65299 8.83247 4.04073 -0.059658 -0.080146 0.077308
5.79023 1.48502 2.15225 -0.073689 0.043312 -0.010095
9.92451 6.97370 0.45449 0.217869 -0.204770 0.212853
8.85167 3.82921 7.31996 -0.034150 -0.013221 0.101948
6.07258 2.73921 7.21843 -0.001783 0.097299 0.183434
1.72531 0.59794 1.95757 0.016867 -0.083327 -0.043793
5.60178 8.07777 5.41413 0.194528 -0.048480 0.056202
0.21278 9.85697 6.31279 -0.098476 -0.101218 -0.049872
4.95830 8.80442 2.60276 0.122471 0.016507 0.052515
0.20626 7.29241 7.61193 -0.021256 -0.151655 0.186101
8.50032 5.81652 2.98905 0.155096 -0.141418 -0.028100
9.03465 1.40160 1.63741 -0.065172 -0.028416 0.075728
6.36547 6.96318 9.77122 -0.030042 0.021593 -0.017665
3.82305 5.83497 9.94215 0.076491 -0.158266 0.126025
5.28099 4.35274 1.36435 0.111181 -0.090077 0.123550
2.58889 0.45286 3.31930 0.192021 0.061043 0.181564
2.44229 1.01256 0.56801 0.064865 -0.027516 -0.131054
3.66619 3.17570 9.51554 -0.018049 -0.019762 0.007662
5.20462 4.11861 7.05663 0.089032 -0.090476 0.025739
6.26185 8.24560 1.80447 -0.013320 -0.083753 0.127583
5.38276 6.52713 5.86387 -0.036175 0.118050 -0.227907
4.17658 0.53476 8.46048 -0.017714 0.013329 -0.130477
4.86230 1.29824 0.81060 0.284394 0.101986 0.004053
8.58300 7.41948 3.24600 -0.031582 0.135412 -0.023730
6.16677 2.25531 8.77477 0.009317 0.062520 -0.026053
5.46669 1.48823 6.35727 -0.138404 -0.200043 -0.030784
0.49074 6.73334 9.12418 0.036150 0.007244 -0.066046
1.37101 1.79540 8.52239 -0.064004 -0.014809 0.000572
0.97151 8.72360 7.33593 -0.072460 0.259455 -0.212349
8.70003 7.36838 7.57906 0.052904 0.035283 -0.006666
1.09415 7.31303 1.35823 -0.111388 -0.070965 -0.090594
7.57088 3.01668 6.62388 0.077414 0.082870 -0.019975
9.22600 3.03158 8.70940 0.024108 -0.042041 -0.118819
7.00456 5.14970 3.23527 -0.071977 0.058205 0.110216
4.72051 8.03270 4.02805 -0.073687 0.187657 -0.108263
5.11060 8.89209 6.77491 0.006506 0.027179 0.051696
9.91460 8.78585 5.13201 -0.060873 0.144308 -0.051992
3.57985 8.53949 1.74597 -0.026259 0.163745 0.048919
5.42012 0.14752 3.02043 0.160603 -0.044844 -0.019422
0.62351 6.21778 6.46544 0.040121 -0.073565 -0.039165
10.08695 3.72129 6.22443 0.005079 -0.046248 0.070308
9.56294 5.19528 4.07776 -0.123491 -0.055143 -0.011185
9.64956 0.90223 0.14591 0.113115 0.149636 0.047537
6.66663 9.78241 9.47803 0.005917 -0.001018 -0.002050
8.94631 0.30768 3.14905 -0.088169 -0.073034 0.148599
1.39634 3.70595 0.55850 0.014156 0.007478 -0.022680
9.16435 0.41024 7.51203 0.012277 0.042383 0.047121
7.20365 8.94822 5.19062 -0.009526 0.095936 -0.006486
7.36914 2.07808 1.48131 0.071430 -0.072270 -0.040153
8.95653 5.55774 1.19307 -0.028462 -0.009712 -0.069732
8.75006 8.22920 0.38212 -0.118942 -0.007329 0.005938
3.25592 0.11431 5.76637 -0.263075 -0.098511 0.053191
1.91034 4.86738 4.53754 -0.386557 0.038786 -0.173501
4.28966 4.88640 3.94922 0.177407 -0.440940 -0.033377
5.54615 2.66565 3.37495 0.380124 -0.098935 -0.258362
0.84010 1.08129 5.47785 -0.023989 -0.029284 -0.060949
3.17040 2.70685 4.61579 0.136619 -0.220262 0.091748
2.47912 4.16120 1.44494 0.002729 0.065830 -0.013805
3.15450 4.11475 4.43055 -0.168369 0.157464 0.215007
9.14724 9.14437 0.14713 -0.007096 0.053345 0.048305
2.81998 9.34867 5.79184 0.112701 -0.029444 -0.067248
5.70041 2.32094 4.32308 0.121743 0.033016 0.101864
7.20770 2.60971 0.54208 0.042514 0.161201 -0.100480
0.38691 1.97193 5.72534 0.038621 -0.036186 0.056230
2.24672 5.01247 1.96185 -0.026778 -0.057260 -0.093415
6.57709 9.34445 8.47007 0.177814 0.020340 -0.060181
8.10670 0.87472 3.59763 -0.058950 0.076384 0.128660
1.02984 4.48827 10.03148 0.063342 -0.067730 -0.062181
8.35960 0.97182 7.02057 0.009382 -0.076610 -0.001465
7.65308 8.84664 6.19207 -0.019359 0.000217 -0.066017
9.40694 4.57323 1.03894 -0.068227 0.089452 0.038135
7.59773 0.19834 9.47855 -0.001315 -0.032732 0.023693
9.79844 0.64179 3.77272 0.016390 0.046778 -0.100059
0.55266 3.34750 1.15443 0.051417 0.074742 -0.085660
8.72350 9.71656 8.03505 -0.090875 -0.003110 -0.037916
4.21433 5.88068 4.10753 -0.191988 0.300426 0.084804
6.84552 9.99188 5.15889 -0.021855 -0.008360 0.025626
8.00297 5.53984 0.63135 0.015546 -0.049278 0.091484
4.17744 8.12612 9.08004 -0.035043 -0.019707 -0.062570
7.99812 5.87769 5.68393 0.000579 -0.013311 0.004851
2.98597 6.31395 2.59317 0.096146 -0.104669 0.062015
0.97301 9.51557 1.78944 -0.001572 -0.137272 -0.136267
9.65495 2.69913 2.00524 -0.187086 -0.122524 0.184923
1.81621 8.15783 3.62676 -0.013973 0.028186 0.086724
0.84369 1.70978 2.28577 -0.022977 0.083990 0.044061
7.60186 2.83081 2.25839 -0.137529 0.146491 -0.388749
1.61142 4.86111 3.55378 -0.009515 0.184681 0.101598
4.03390 2.40895 4.10550 -0.101230 0.116919 0.181500
-----------------------------------------------------------------------------------
total drift: -0.002212 0.017171 -0.004215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.0799709345 eV
energy without entropy= -658.1244609159 energy(sigma->0) = -658.09480093
d Force = 0.9260807E-01[ 0.260E-01, 0.159E+00] d Energy = 0.9491364E-01-0.231E-02
d Force =-0.7606457E+00[-0.785E+00,-0.736E+00] d Ewald =-0.7604831E+00-0.163E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.094914 1 .order -0.092608 -0.159191 -0.026025
(g-gl).g = 0.272E+00 g.g = 0.274E+00 gl.gl = 0.300E+00
g(Force) = 0.274E+00 g(Stress)= 0.000E+00 ortho =-0.192E-02
gamma = 0.90897
trial = 0.58388
opt step = 0.68558 (harmonic = 0.69799) maximal distance =0.07152198
next E = -658.082250 (d E = -0.09719)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.9036645E-03 (-0.1055431E+00)
number of electron 385.9999856 magnetization
augmentation part 19.0030716 magnetization
free energy = -0.658080870746E+03 energy without entropy= -0.658124480851E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.1786591E-02 (-0.2308224E-02)
number of electron 385.9999856 magnetization
augmentation part 19.0028322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9093
0.9093
free energy = -0.658082657337E+03 energy without entropy= -0.658125442344E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.2295130E-03 (-0.6851291E-04)
number of electron 385.9999856 magnetization
augmentation part 19.0028005 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
1.0220 1.8019
free energy = -0.658082427824E+03 energy without entropy= -0.658124875166E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1059857E-03 (-0.3922805E-04)
number of electron 385.9999856 magnetization
augmentation part 19.0031442 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3384
2.1717 0.9217 0.9217
free energy = -0.658082321839E+03 energy without entropy= -0.658124484548E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.5973379E-06 (-0.1526610E-04)
number of electron 385.9999856 magnetization
augmentation part 19.0029925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1859
2.2356 0.9371 0.9371 0.6338
free energy = -0.658082322436E+03 energy without entropy= -0.658124308586E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 29( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.4405778E-05 (-0.3079565E-05)
number of electron 385.9999856 magnetization
augmentation part 19.0029925 magnetization
free energy = -0.658082318030E+03 energy without entropy= -0.658124257628E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8737 2 -85.5364 3 -86.4613 4 -85.9210 5 -86.2682
6 -86.0330 7 -85.8751 8 -86.3327 9 -86.4912 10 -86.6064
11 -86.5800 12 -86.2872 13 -86.7669 14 -86.0544 15 -86.1389
16 -86.2074 17 -86.5729 18 -87.0004 19 -85.6183 20 -86.4932
21 -86.3824 22 -86.8903 23 -86.8884 24 -86.5363 25 -85.7680
26 -72.4978 27 -72.6505 28 -72.7112 29 -72.2538 30 -72.3402
31 -72.5454 32 -72.9460 33 -72.6838 34 -72.6503 35 -72.7479
36 -72.5544 37 -72.4912 38 -72.6782 39 -73.0718 40 -72.4900
41 -72.6677 42 -72.6164 43 -72.6922 44 -72.4885 45 -72.9435
46 -72.8487 47 -72.7031 48 -72.8759 49 -72.6569 50 -72.2816
51 -72.7260 52 -72.6691 53 -72.7716 54 -72.8367 55 -72.5335
56 -73.0996 57 -50.0718 58 -50.1520 59 -50.5533 60 -50.2200
61 -49.9583 62 -49.6893 63 -49.9670 64 -64.7152 65 -64.6747
66 -64.3283 67 -64.4105 68 -64.7894 69 -64.6743 70 -64.3471
71 -64.9155 72 -28.8802 73 -35.6370 74 -35.8961 75 -35.9383
76 -34.0804 77 -35.4068 78 -35.5449 79 -34.4326 80 -34.4865
81 -33.6629 82 -34.4095 83 -34.1666 84 -34.0615 85 -34.5129
86 -34.0623 87 -33.9558 88 -34.4604 89 -35.2078 90 -34.2690
91 -34.0228 92 -32.5849 93 -32.6708 94 -32.7363 95 -32.7556
96 -32.4904 97 -32.4536 98 -32.9541 99 -34.3255 100 -35.6117
101 -35.0282
E-fermi : 2.6297 XC(G=0): -9.1455 alpha+bet :-10.1318
Fermi energy: 2.6297254526
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2558 2.00000
2 -17.9700 2.00000
3 -17.8677 2.00000
4 -17.7428 2.00000
5 -17.6321 2.00000
6 -17.4958 2.00000
7 -17.4532 2.00000
8 -17.3326 2.00000
9 -17.1942 2.00000
10 -17.1604 2.00000
11 -17.0472 2.00000
12 -16.9984 2.00000
13 -16.9384 2.00000
14 -16.8875 2.00000
15 -16.8307 2.00000
16 -16.7910 2.00000
17 -16.7237 2.00000
18 -16.6817 2.00000
19 -16.6102 2.00000
20 -16.5819 2.00000
21 -16.5033 2.00000
22 -16.5013 2.00000
23 -16.4604 2.00000
24 -16.4156 2.00000
25 -16.3838 2.00000
26 -16.3738 2.00000
27 -16.2642 2.00000
28 -16.2588 2.00000
29 -16.2082 2.00000
30 -16.1403 2.00000
31 -16.0435 2.00000
32 -13.9404 2.00000
33 -13.7850 2.00000
34 -13.3545 2.00000
35 -13.0730 2.00000
36 -12.8723 2.00000
37 -12.5190 2.00000
38 -12.3236 2.00000
39 -12.2158 2.00000
40 -10.1552 2.00000
41 -9.9008 2.00000
42 -9.6024 2.00000
43 -9.4394 2.00000
44 -9.2386 2.00000
45 -8.9736 2.00000
46 -8.3713 2.00000
47 -7.4724 2.00000
48 -7.3579 2.00000
49 -6.9576 2.00000
50 -6.8709 2.00000
51 -6.7627 2.00000
52 -6.5939 2.00000
53 -6.5272 2.00000
54 -6.4628 2.00000
55 -6.3690 2.00000
56 -6.1317 2.00000
57 -6.0536 2.00000
58 -5.9065 2.00000
59 -5.7554 2.00000
60 -5.5391 2.00000
61 -5.4591 2.00000
62 -5.3610 2.00000
63 -5.2671 2.00000
64 -5.1350 2.00000
65 -5.0860 2.00000
66 -4.8925 2.00000
67 -4.7641 2.00000
68 -4.7265 2.00000
69 -4.6063 2.00000
70 -4.5351 2.00000
71 -4.5101 2.00000
72 -4.4723 2.00000
73 -4.3105 2.00000
74 -4.2409 2.00000
75 -4.1466 2.00000
76 -4.0860 2.00000
77 -3.9970 2.00000
78 -3.9666 2.00000
79 -3.8656 2.00000
80 -3.8391 2.00000
81 -3.7792 2.00000
82 -3.7187 2.00000
83 -3.6825 2.00000
84 -3.5970 2.00000
85 -3.5069 2.00000
86 -3.4434 2.00000
87 -3.3764 2.00000
88 -3.3334 2.00000
89 -3.2943 2.00000
90 -3.2656 2.00000
91 -3.2085 2.00000
92 -3.1137 2.00000
93 -3.0436 2.00000
94 -3.0165 2.00000
95 -2.9414 2.00000
96 -2.8598 2.00000
97 -2.7960 2.00000
98 -2.7445 2.00000
99 -2.6995 2.00000
100 -2.6395 2.00000
101 -2.5533 2.00000
102 -2.5056 2.00000
103 -2.4478 2.00000
104 -2.3937 2.00000
105 -2.3215 2.00000
106 -2.3062 2.00000
107 -2.2137 2.00000
108 -2.1250 2.00000
109 -2.0733 2.00000
110 -2.0487 2.00000
111 -1.9655 2.00000
112 -1.9411 2.00000
113 -1.8989 2.00000
114 -1.8470 2.00000
115 -1.7876 2.00000
116 -1.7336 2.00000
117 -1.6678 2.00000
118 -1.6324 2.00000
119 -1.6079 2.00000
120 -1.5500 2.00000
121 -1.4957 2.00000
122 -1.4505 2.00000
123 -1.3970 2.00000
124 -1.3791 2.00000
125 -1.2890 2.00000
126 -1.2488 2.00000
127 -1.2094 2.00000
128 -1.1955 2.00000
129 -1.1669 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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26.107 36.432 -0.008 0.015 0.005 -0.015 0.028 0.009
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4402.21711 -3998.16458 -3725.12033 525.11279 -196.49899 168.88922
Hartree 2483.46571 2661.50736 2893.03883 59.39749 -100.21363 45.68377
E(xc) -1667.67615 -1667.62362 -1668.20531 0.53705 -0.41823 0.54039
Local -3392.84301 -3922.51397 -4436.43457 -529.86759 291.85783 -178.63966
n-local -135.67470 -120.56367 -126.88793 19.48166 -0.56864 -5.07842
augment 94.85969 91.79667 90.87489 -4.28227 -0.22870 -0.81606
Kinetic 6554.01373 6471.69775 6484.47609 -90.69408 7.18994 -28.47839
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.3992515 8.6070244 4.2127382 -20.3149510 1.1195855 2.1008460
in kB 40.3293361 13.1486902 6.4356724 -31.0345346 1.7103568 3.2093987
external PRESSURE = 19.9712329 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.317E+02 0.712E+02 -.522E+01 -.345E+02 -.775E+02 0.531E+01 0.291E+01 0.637E+01 -.155E+00 -.329E-03 0.151E-02 -.497E-04
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0.232E+02 -.325E+01 0.543E+02 -.252E+02 0.340E+01 -.607E+02 0.200E+01 0.421E-01 0.648E+01 0.125E-03 -.475E-03 0.423E-03
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-----------------------------------------------------------------------------------------------
0.425E+02 -.108E+03 -.191E+02 -.171E-12 0.629E-12 0.259E-12 -.425E+02 0.108E+03 0.190E+02 -.108E-01 -.245E-01 0.222E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83685 6.80446 9.11627 0.171491 0.162293 -0.211268
7.95162 5.93209 7.17726 -0.146896 -0.104777 -0.010690
3.89933 4.37301 0.50037 -0.384940 0.016938 -0.046117
2.33708 7.59632 2.37311 -0.202569 0.030863 -0.159158
7.01925 8.29471 0.34808 0.158955 -0.200453 -0.229257
5.64592 5.70344 7.24983 0.007873 0.140726 0.149221
2.40250 1.21194 4.78432 -0.090765 0.002574 -0.067022
5.59069 4.33675 3.00880 -0.099099 0.083056 0.155907
5.40796 0.94929 9.47780 -0.076173 0.111917 0.122423
0.45129 5.03294 5.34077 0.170647 -0.100519 -0.185259
4.47406 0.24414 6.86570 0.338259 0.035207 0.240075
2.25264 2.34211 9.79867 -0.067759 0.015049 0.046379
9.91943 1.52604 8.78954 -0.008631 0.074374 -0.153697
8.65264 8.83316 4.04004 -0.080472 -0.121004 0.058419
5.79244 1.48756 2.15257 -0.102785 0.046993 0.009795
9.92375 6.97379 0.45465 0.216891 -0.241408 0.232195
8.85141 3.82877 7.31949 -0.050348 -0.004589 0.140074
6.07195 2.73890 7.21810 0.016378 0.121385 0.221529
1.72622 0.59596 1.95771 0.003215 -0.086977 -0.086197
5.60234 8.07790 5.41406 0.193510 -0.080163 0.042642
0.21114 9.85694 6.31238 -0.099991 -0.134191 -0.023656
4.95908 8.80604 2.60195 0.110511 -0.022069 0.076853
0.20611 7.29192 7.61173 -0.052691 -0.172489 0.257208
8.50039 5.81687 2.99010 0.132461 -0.184708 -0.056974
9.03452 1.40409 1.63810 -0.066884 -0.015559 0.082322
6.36478 6.96432 9.77111 -0.027835 0.018765 -0.020176
3.82408 5.83376 9.94063 0.059458 -0.176571 0.155773
5.27969 4.35085 1.36578 0.149313 -0.092092 0.136685
2.58828 0.45095 3.31950 0.209842 0.063099 0.234580
2.44355 1.01179 0.56826 0.067373 -0.028619 -0.123113
3.66737 3.17515 9.51634 -0.028059 -0.039090 -0.001059
5.20488 4.11870 7.05630 0.076479 -0.125194 0.019697
6.26192 8.24469 1.80345 -0.040003 -0.071232 0.161701
5.38287 6.52705 5.86335 -0.033272 0.125287 -0.244835
4.17739 0.53420 8.46046 -0.033557 0.005517 -0.177945
4.86413 1.29725 0.81106 0.282135 0.107623 0.028802
8.58247 7.41835 3.24706 -0.029590 0.195230 -0.011349
6.16630 2.25476 8.77496 0.010697 0.073395 -0.048302
5.46768 1.48918 6.35647 -0.186204 -0.265878 -0.040082
0.49061 6.73236 9.12580 0.031354 0.024787 -0.135999
1.36965 1.79342 8.52463 -0.051189 -0.007303 -0.012023
0.96992 8.72294 7.33704 -0.065744 0.300361 -0.245159
8.69886 7.36840 7.57984 0.086245 0.045369 -0.003147
1.09286 7.31109 1.35932 -0.061556 -0.054352 -0.050587
7.57026 3.01682 6.62390 0.085452 0.078792 -0.024251
9.22438 3.03186 8.71066 0.026605 -0.040727 -0.141983
7.00466 5.14817 3.23575 -0.063447 0.069163 0.112072
4.72063 8.03377 4.02864 -0.075766 0.214508 -0.160265
5.10950 8.89101 6.77388 -0.010158 0.079351 0.062469
9.91283 8.78620 5.13128 -0.025426 0.152765 -0.027394
3.57903 8.54028 1.74606 0.006831 0.173470 0.058142
5.42437 0.14804 3.01939 0.155068 -0.035753 -0.018379
0.62286 6.21773 6.46608 0.043766 -0.100617 -0.069096
10.08712 3.72069 6.22565 0.018350 -0.056387 0.054936
9.56212 5.19465 4.07807 -0.109828 -0.061753 0.009646
9.64701 0.90394 0.14664 0.119614 0.136225 0.048186
6.66765 9.78298 9.47738 -0.006611 0.000237 0.032420
8.94494 0.30729 3.14798 -0.063480 -0.055075 0.149588
1.39695 3.70713 0.55747 0.013636 -0.012911 -0.029866
9.16362 0.40980 7.51230 0.024197 0.054369 0.045118
7.20409 8.94764 5.19003 -0.024612 0.108233 0.008729
7.36925 2.08200 1.47999 0.110885 -0.027120 0.006607
8.95556 5.55703 1.19375 -0.026157 -0.001070 -0.072952
8.75018 8.22885 0.38275 -0.161077 -0.018800 0.012026
3.25699 0.11505 5.76575 -0.351702 -0.155142 0.020397
1.91048 4.86676 4.53676 -0.473730 0.059523 -0.164415
4.28692 4.88676 3.94922 0.272820 -0.560940 -0.103390
5.54674 2.66676 3.37848 0.392202 -0.176353 -0.277721
0.83863 1.08050 5.47638 0.005385 -0.048942 -0.060004
3.16961 2.70704 4.61896 0.139734 -0.290426 0.077683
2.47890 4.16245 1.44421 0.015869 0.081187 -0.005368
3.15293 4.11337 4.42751 -0.175915 0.191631 0.251223
9.14618 9.14318 0.14715 0.012994 0.090009 0.039779
2.81951 9.34915 5.78917 0.137355 -0.002613 -0.061813
5.70665 2.32196 4.32600 0.112425 0.035341 0.087027
7.20897 2.61158 0.54034 0.033205 0.156669 -0.134401
0.38836 1.97162 5.72546 0.029349 -0.018748 0.064076
2.24607 5.01511 1.95940 -0.022570 -0.070575 -0.099691
6.57880 9.34546 8.47028 0.177106 0.009323 -0.086883
8.10703 0.87430 3.59923 -0.064546 0.082751 0.127899
1.02981 4.48842 10.02974 0.064993 -0.065015 -0.063334
8.35986 0.97166 7.02006 -0.001011 -0.074294 -0.001295
7.65174 8.84592 6.19246 -0.013235 0.002700 -0.073965
9.40632 4.57258 1.03920 -0.068118 0.094917 0.040297
7.59774 0.19964 9.47984 0.011113 -0.026829 0.020870
9.79884 0.64068 3.77052 0.004636 0.042230 -0.106054
0.55385 3.34847 1.15379 0.045468 0.074503 -0.088643
8.72299 9.71541 8.03407 -0.094008 -0.002675 -0.034136
4.21376 5.87871 4.10849 -0.209169 0.397124 0.101782
6.84516 9.99114 5.15811 -0.020042 -0.009299 0.028016
8.00145 5.53834 0.63288 0.018125 -0.046370 0.091516
4.17664 8.12727 9.07934 -0.027896 -0.041260 -0.058053
7.99772 5.87730 5.68496 0.003393 -0.012772 0.003149
2.98528 6.31342 2.59355 0.108461 -0.110993 0.064047
0.97238 9.51427 1.78426 0.008073 -0.125546 -0.123318
9.66233 2.69906 2.00632 -0.222364 -0.139862 0.187747
1.81645 8.15706 3.62663 -0.017452 0.034517 0.098061
0.84681 1.70881 2.28540 -0.033279 0.087390 0.048756
7.60248 2.84142 2.25209 -0.143612 0.106317 -0.395441
1.60980 4.86422 3.55314 -0.000818 0.186464 0.112778
4.03466 2.40829 4.11132 -0.097157 0.117590 0.187862
-----------------------------------------------------------------------------------
total drift: -0.000632 0.017398 -0.006560
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.0823180301 eV
energy without entropy= -658.1242576279 energy(sigma->0) = -658.09629790
d Force = 0.2467465E-02[ 0.402E-03, 0.453E-02] d Energy = 0.2347096E-02 0.120E-03
d Force =-0.1375908E+00[-0.138E+00,-0.137E+00] d Ewald =-0.1375914E+00 0.580E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2469922E-01 (-0.3558285E+01)
number of electron 385.9999821 magnetization
augmentation part 19.0105613 magnetization
free energy = -0.658107021655E+03 energy without entropy= -0.658150034017E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.6612132E-01 (-0.7898849E-01)
number of electron 385.9999822 magnetization
augmentation part 19.0126187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8867
0.8867
free energy = -0.658173142978E+03 energy without entropy= -0.658217299907E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.6753393E-02 (-0.1766686E-02)
number of electron 385.9999822 magnetization
augmentation part 19.0093661 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
1.0098 1.9233
free energy = -0.658166389585E+03 energy without entropy= -0.658212555947E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.3267902E-02 (-0.1496508E-02)
number of electron 385.9999821 magnetization
augmentation part 19.0095343 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
2.1247 0.9499 0.8119
free energy = -0.658163121682E+03 energy without entropy= -0.658213700361E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.1256957E-03 (-0.4889381E-03)
number of electron 385.9999821 magnetization
augmentation part 19.0090302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1837
2.2390 0.8000 0.8479 0.8479
free energy = -0.658162995987E+03 energy without entropy= -0.658215472364E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.3698677E-03 (-0.1042422E-03)
number of electron 385.9999821 magnetization
augmentation part 19.0086867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2217
2.3033 1.0142 1.0142 0.8885 0.8885
free energy = -0.658162626119E+03 energy without entropy= -0.658216586295E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5904
total energy-change (2. order) : 0.4904615E-03 (-0.6098436E-05)
number of electron 385.9999821 magnetization
augmentation part 19.0087508 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2882
2.4114 1.3414 1.3414 0.8290 0.9031 0.9031
free energy = -0.658162135658E+03 energy without entropy= -0.658218033664E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5520
total energy-change (2. order) : 0.5364520E-03 (-0.1602301E-04)
number of electron 385.9999821 magnetization
augmentation part 19.0086868 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
2.3840 1.6580 1.6580 1.0937 0.9365 0.8815 0.8815
free energy = -0.658161599206E+03 energy without entropy= -0.658218876007E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5544
total energy-change (2. order) : 0.3253410E-03 (-0.5477938E-04)
number of electron 385.9999821 magnetization
augmentation part 19.0082003 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
2.4001 1.5475 1.5475 1.7896 1.0469 0.8484 0.8941 0.8941
free energy = -0.658161273865E+03 energy without entropy= -0.658218173427E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5192
total energy-change (2. order) :-0.1245492E-03 (-0.9095844E-04)
number of electron 385.9999821 magnetization
augmentation part 19.0089766 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.2385 2.2385 1.6379 1.6379 0.9116 0.9116 0.9834 0.8444 0.3923
free energy = -0.658161398414E+03 energy without entropy= -0.658218852154E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.1002603E-03 (-0.1068703E-04)
number of electron 385.9999821 magnetization
augmentation part 19.0089058 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2738
2.6226 1.7976 1.5491 1.5491 0.9347 0.9347 0.9862 0.8662 0.7490 0.7490
free energy = -0.658161298153E+03 energy without entropy= -0.658218707995E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4480
total energy-change (2. order) : 0.4255059E-04 (-0.1108964E-04)
number of electron 385.9999821 magnetization
augmentation part 19.0086635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3641
2.6191 2.3108 2.3108 1.3649 1.3649 0.8969 0.8969 0.9861 0.9235 0.6792
0.6521
free energy = -0.658161255603E+03 energy without entropy= -0.658218466738E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 30( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4312
total energy-change (2. order) :-0.4850146E-05 (-0.6728208E-05)
number of electron 385.9999821 magnetization
augmentation part 19.0086635 magnetization
free energy = -0.658161260453E+03 energy without entropy= -0.658218435299E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9551 2 -85.5866 3 -86.4829 4 -85.9868 5 -86.2523
6 -86.1249 7 -85.7434 8 -86.2955 9 -86.4947 10 -86.6710
11 -86.4943 12 -86.3179 13 -86.7263 14 -86.0021 15 -86.1268
16 -86.2416 17 -86.5922 18 -87.0165 19 -85.6374 20 -86.4568
21 -86.2818 22 -86.8528 23 -86.9070 24 -86.5582 25 -85.7339
26 -72.5574 27 -72.7122 28 -72.6690 29 -72.1911 30 -72.3475
31 -72.5848 32 -73.0209 33 -72.6241 34 -72.6999 35 -72.7186
36 -72.5977 37 -72.4835 38 -72.6881 39 -73.0372 40 -72.5366
41 -72.6435 42 -72.5473 43 -72.7051 44 -72.5803 45 -72.9502
46 -72.8743 47 -72.6777 48 -72.7987 49 -72.5965 50 -72.2490
51 -72.7146 52 -72.6228 53 -72.7837 54 -72.8563 55 -72.6059
56 -73.0447 57 -50.0505 58 -50.0969 59 -50.6159 60 -50.1679
61 -49.9290 62 -49.6431 63 -50.0001 64 -64.7148 65 -64.4565
66 -64.4548 67 -64.4643 68 -64.7523 69 -64.4789 70 -64.3468
71 -65.0195 72 -28.9404 73 -35.6387 74 -35.7848 75 -35.8224
76 -34.0166 77 -35.2856 78 -35.6647 79 -34.4338 80 -34.4360
81 -33.7556 82 -34.3778 83 -34.1698 84 -34.1206 85 -34.5073
86 -33.9886 87 -34.0360 88 -34.4133 89 -35.0708 90 -34.2745
91 -34.0772 92 -32.6209 93 -32.7041 94 -32.7845 95 -32.7726
96 -32.5051 97 -32.4738 98 -32.9197 99 -34.2563 100 -35.8150
101 -35.0890
E-fermi : 2.5515 XC(G=0): -9.1450 alpha+bet :-10.1318
Fermi energy: 2.5515016149
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 492.47108 492.47108 492.47108
Ewald -4403.36248 -3996.25974 -3722.23924 511.04926 -196.43511 172.31312
Hartree 2484.67559 2659.64302 2898.07591 52.79916 -99.39631 46.77971
E(xc) -1667.80887 -1667.70061 -1668.30880 0.54312 -0.42301 0.56489
Local -3392.74130 -3921.85079 -4445.16648 -509.94465 290.99485 -183.16957
n-local -135.91321 -120.46480 -127.18873 19.11181 -0.56217 -5.04623
augment 94.89632 91.77719 90.90799 -4.25438 -0.21206 -0.84902
Kinetic 6554.93602 6470.68390 6486.09606 -90.42268 7.45078 -29.12849
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.1531615 8.2992591 4.6477918 -21.1183659 1.4169669 1.4643982
in kB 41.4810614 12.6785265 7.1002906 -32.2618873 2.1646574 2.2371168
external PRESSURE = 20.4199595 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.463E+02 -.111E+03 -.154E+02 0.362E-12 -.384E-12 0.568E-12 -.463E+02 0.111E+03 0.154E+02 0.302E-02 -.172E-02 -.149E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83853 6.80798 9.11192 -0.011049 0.129085 -0.107166
7.94784 5.92835 7.18261 -0.028496 0.021617 -0.021641
3.89369 4.37094 0.50025 0.146651 -0.082255 0.110431
2.33648 7.59488 2.37281 -0.126405 0.074976 -0.137766
7.02226 8.29326 0.34093 0.009704 -0.033290 0.067149
5.64451 5.70209 7.24628 -0.056758 0.212745 -0.037809
2.39909 1.20722 4.78697 -0.236928 -0.132934 0.081171
5.58963 4.33205 3.01929 0.049613 0.084906 -0.038468
5.40610 0.94947 9.48273 0.024452 -0.007202 -0.196568
0.45173 5.02586 5.33679 -0.202278 -0.019484 0.191980
4.47817 0.24542 6.86384 -0.055590 -0.133569 -0.114551
2.25405 2.33935 9.80372 -0.119140 -0.065241 -0.118800
9.91143 1.53041 8.79039 -0.007645 -0.137774 -0.064776
8.64854 8.83315 4.03825 -0.108153 -0.041268 0.023910
5.80067 1.50182 2.15451 0.066906 -0.071103 0.135360
9.92623 6.96722 0.46228 -0.176644 -0.142485 0.008444
8.84863 3.82643 7.32119 -0.028569 0.007685 0.120684
6.06923 2.74089 7.22291 0.133007 -0.218885 -0.006461
1.73093 0.58338 1.95590 0.090339 -0.059834 0.035344
5.61081 8.07626 5.41497 -0.073693 0.192707 -0.190244
0.19993 9.85290 6.30963 0.088579 0.167591 -0.049642
4.96624 8.81364 2.60009 -0.016885 -0.078599 0.097135
0.20380 7.28438 7.61823 0.011702 0.147472 0.083538
8.50463 5.81325 2.99380 -0.207676 -0.047023 -0.122866
9.03192 1.41627 1.64401 -0.075069 -0.104556 0.120007
6.36051 6.97065 9.76995 -0.043474 -0.139023 -0.125795
3.83106 5.82246 9.93742 0.142461 0.127396 -0.025713
5.27746 4.33857 1.37700 -0.077978 -0.051170 -0.050499
2.59129 0.44311 3.32735 0.091346 0.019200 -0.162913
2.45190 1.00708 0.56592 0.072557 -0.037552 -0.004180
3.67254 3.17119 9.52038 -0.119589 -0.110344 -0.010060
5.20840 4.11552 7.05522 -0.050344 0.103780 0.009366
6.26110 8.23796 1.80298 0.053435 -0.089989 -0.046020
5.38249 6.53029 5.85355 0.001401 -0.241219 0.018025
4.18052 0.53157 8.45516 0.016415 0.078862 0.069233
4.88165 1.29538 0.81421 0.026605 0.152315 0.094940
8.57889 7.41828 3.25213 -0.006188 -0.045318 -0.104849
6.16423 2.25409 8.77451 0.004668 0.075037 0.010239
5.46725 1.48622 6.35122 -0.006785 0.007494 0.085410
0.49091 6.72808 9.13005 0.036624 -0.002291 -0.083297
1.36125 1.78313 8.53567 0.096043 0.121085 0.003883
0.95996 8.72832 7.33556 -0.119832 -0.066830 -0.133264
8.69542 7.36984 7.58368 0.058154 -0.096747 -0.009206
1.08456 7.29968 1.36342 0.265788 0.006151 0.168484
7.56963 3.01985 6.62328 -0.037400 0.044179 -0.001569
9.21693 3.03208 8.71292 0.017625 0.055287 -0.137657
7.00331 5.14242 3.24148 0.056634 0.170016 0.112978
4.71904 8.04545 4.02700 0.021779 0.160610 -0.032231
5.10362 8.88785 6.77050 0.107153 0.020773 0.088487
9.90310 8.79243 5.12673 0.044312 -0.007333 -0.012281
3.57503 8.54932 1.74822 0.033347 0.108836 0.081534
5.45050 0.14963 3.01358 0.122452 0.061476 -0.054416
0.62082 6.21458 6.46734 0.037019 -0.190321 -0.150055
10.08849 3.71601 6.23341 0.073181 0.076715 -0.046601
9.55475 5.18962 4.07992 0.049387 -0.126794 0.151976
9.63755 0.91663 0.15180 0.155054 0.091239 0.001518
6.67260 9.78588 9.47501 -0.103077 -0.016586 0.125514
8.93612 0.30367 3.14693 -0.003559 0.085874 0.035897
1.40042 3.71276 0.55134 0.070094 -0.086716 -0.014380
9.16065 0.40912 7.51501 -0.008564 0.028665 0.038627
7.20555 8.94782 5.18733 -0.072739 0.036087 0.070152
7.37309 2.10110 1.47346 0.114675 0.256817 -0.091105
8.94992 5.55342 1.19511 0.046140 0.046451 0.011670
8.74611 8.22654 0.38628 0.080074 -0.173454 0.001949
3.25216 0.11429 5.76319 0.091093 0.009714 0.293246
1.89735 4.86534 4.52803 -0.039929 -0.062498 0.002964
4.28099 4.87223 3.94623 0.024824 0.404045 0.170668
5.56119 2.66730 3.38831 0.374330 -0.306988 0.156895
0.83131 1.07504 5.46712 -0.070679 -0.049364 -0.014177
3.16970 2.69951 4.63732 -0.085234 0.311938 0.064408
2.47825 4.17117 1.44034 -0.162406 0.009492 -0.014728
3.13985 4.11198 4.41942 -0.091723 -0.227070 0.384737
9.14121 9.13978 0.14840 0.038056 0.123222 0.036436
2.82115 9.35152 5.77381 0.073432 -0.202434 -0.027676
5.74158 2.32817 4.34335 -0.003552 0.086319 -0.254101
7.21638 2.62563 0.52755 0.023662 -0.000680 -0.140622
0.39657 1.96949 5.72792 -0.006256 -0.042677 0.065309
2.24211 5.02650 1.94407 -0.036564 0.013587 -0.014922
6.59266 9.35085 8.46881 0.156581 0.000833 -0.159156
8.10684 0.87457 3.61110 -0.043978 0.082122 0.103064
1.03153 4.48731 10.01904 0.065871 -0.023945 -0.079767
8.36114 0.96872 7.01741 -0.069557 -0.043584 -0.010523
7.64454 8.84234 6.19230 0.041741 0.026357 -0.060687
9.40116 4.57201 1.04167 -0.029039 0.001822 0.030011
7.59815 0.20547 9.48699 0.073944 0.008175 0.021384
9.80099 0.63629 3.75629 -0.025992 0.019365 -0.063019
0.56123 3.35556 1.14799 -0.069806 0.042878 -0.033405
8.71764 9.70949 8.02810 -0.079762 0.050748 -0.018124
4.20476 5.88030 4.11629 -0.114439 -0.308644 -0.048270
6.84274 9.98709 5.15500 -0.045806 0.062544 0.033062
7.99429 5.52937 0.64329 -0.042280 -0.019281 0.035069
4.17177 8.13188 9.07409 -0.010781 -0.125293 -0.048535
7.99579 5.87490 5.69030 -0.005509 -0.013885 0.002595
2.98497 6.30744 2.59735 0.081407 -0.018617 0.027017
0.96938 9.50404 1.75437 0.074640 -0.040355 -0.046659
9.69328 2.69464 2.01728 -0.313553 -0.132685 0.206800
1.81713 8.15411 3.62884 -0.032177 0.017696 0.067821
0.86165 1.70641 2.28489 -0.023493 0.025400 0.038122
7.60147 2.89836 2.20860 -0.135692 -0.015630 -0.287193
1.60156 4.88543 3.55317 -0.092762 0.207547 -0.248188
4.03564 2.40838 4.14634 0.176529 0.013891 0.077959
-----------------------------------------------------------------------------------
total drift: 0.005976 0.009548 -0.003268
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.1612604530 eV
energy without entropy= -658.2184352990 energy(sigma->0) = -658.18031874
d Force = 0.7944107E-01[ 0.119E-01, 0.147E+00] d Energy = 0.7894242E-01 0.499E-03
d Force =-0.3639998E+01[-0.372E+01,-0.356E+01] d Ewald =-0.3640599E+01 0.602E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.078942 1 .order -0.079441 -0.146944 -0.011938
(g-gl).g = 0.234E+00 g.g = 0.240E+00 gl.gl = 0.274E+00
g(Force) = 0.240E+00 g(Stress)= 0.000E+00 ortho = 0.395E-02
gamma = 0.85413
trial = 0.60422
opt step = 0.65898 (harmonic = 0.65765) maximal distance =0.06209802
next E = -658.161801 (d E = -0.07948)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.1015086E-03 (-0.2924396E-01)
number of electron 385.9999820 magnetization
augmentation part 19.0091595 magnetization
free energy = -0.658161357111E+03 energy without entropy= -0.658218436369E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.5463293E-03 (-0.6511269E-03)
number of electron 385.9999820 magnetization
augmentation part 19.0089765 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8913
0.8913
free energy = -0.658161903441E+03 energy without entropy= -0.658218975228E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.5194321E-04 (-0.1433667E-04)
number of electron 385.9999820 magnetization
augmentation part 19.0089914 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4473
1.0076 1.8871
free energy = -0.658161851498E+03 energy without entropy= -0.658218925091E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1998474E-04 (-0.1229502E-04)
number of electron 385.9999820 magnetization
augmentation part 19.0091771 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
2.1158 0.8834 0.8834
free energy = -0.658161831513E+03 energy without entropy= -0.658218878658E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 31( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2784
total energy-change (2. order) :-0.5254624E-06 (-0.2593048E-05)
number of electron 385.9999820 magnetization
augmentation part 19.0091771 magnetization
free energy = -0.658161832038E+03 energy without entropy= -0.658218910290E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9576 2 -85.5861 3 -86.4807 4 -85.9919 5 -86.2504
6 -86.1274 7 -85.7387 8 -86.2903 9 -86.4959 10 -86.6744
11 -86.4931 12 -86.3194 13 -86.7237 14 -85.9996 15 -86.1265
16 -86.2438 17 -86.5916 18 -87.0175 19 -85.6403 20 -86.4541
21 -86.2793 22 -86.8501 23 -86.9084 24 -86.5593 25 -85.7318
26 -72.5606 27 -72.7124 28 -72.6634 29 -72.1897 30 -72.3473
31 -72.5859 32 -73.0241 33 -72.6187 34 -72.6993 35 -72.7189
36 -72.6026 37 -72.4830 38 -72.6887 39 -73.0357 40 -72.5397
41 -72.6433 42 -72.5444 43 -72.7037 44 -72.5876 45 -72.9497
46 -72.8751 47 -72.6737 48 -72.7932 49 -72.5948 50 -72.2506
51 -72.7138 52 -72.6197 53 -72.7840 54 -72.8566 55 -72.6103
56 -73.0411 57 -50.0488 58 -50.0961 59 -50.6173 60 -50.1659
61 -49.9274 62 -49.6394 63 -50.0017 64 -64.7147 65 -64.4570
66 -64.4612 67 -64.4641 68 -64.7488 69 -64.4840 70 -64.3444
71 -65.0192 72 -28.9429 73 -35.6391 74 -35.7864 75 -35.8127
76 -34.0113 77 -35.2861 78 -35.6694 79 -34.4345 80 -34.4340
81 -33.7590 82 -34.3771 83 -34.1711 84 -34.1248 85 -34.5072
86 -33.9878 87 -34.0398 88 -34.4111 89 -35.0564 90 -34.2763
91 -34.0809 92 -32.6211 93 -32.7038 94 -32.7866 95 -32.7745
96 -32.5054 97 -32.4755 98 -32.9168 99 -34.2498 100 -35.8290
101 -35.0942
E-fermi : 2.5502 XC(G=0): -9.1450 alpha+bet :-10.1318
Fermi energy: 2.5502425833
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2541 2.00000
2 -17.9266 2.00000
3 -17.8628 2.00000
4 -17.7385 2.00000
5 -17.6411 2.00000
6 -17.4843 2.00000
7 -17.4628 2.00000
8 -17.3562 2.00000
9 -17.2059 2.00000
10 -17.1773 2.00000
11 -17.0513 2.00000
12 -17.0099 2.00000
13 -16.9388 2.00000
14 -16.8953 2.00000
15 -16.8103 2.00000
16 -16.7679 2.00000
17 -16.7081 2.00000
18 -16.6813 2.00000
19 -16.6105 2.00000
20 -16.5842 2.00000
21 -16.5073 2.00000
22 -16.4839 2.00000
23 -16.4405 2.00000
24 -16.4062 2.00000
25 -16.3742 2.00000
26 -16.3688 2.00000
27 -16.2780 2.00000
28 -16.2661 2.00000
29 -16.2207 2.00000
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31 -16.0368 2.00000
32 -14.0118 2.00000
33 -13.8319 2.00000
34 -13.2203 2.00000
35 -13.1215 2.00000
36 -12.8749 2.00000
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39 -12.2689 2.00000
40 -10.0948 2.00000
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44 -9.2520 2.00000
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51 -6.7579 2.00000
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54 -6.4956 2.00000
55 -6.3778 2.00000
56 -6.1299 2.00000
57 -6.0427 2.00000
58 -5.9111 2.00000
59 -5.7346 2.00000
60 -5.5305 2.00000
61 -5.4546 2.00000
62 -5.3581 2.00000
63 -5.2773 2.00000
64 -5.1376 2.00000
65 -5.1151 2.00000
66 -4.8899 2.00000
67 -4.7846 2.00000
68 -4.7097 2.00000
69 -4.5905 2.00000
70 -4.5339 2.00000
71 -4.4737 2.00000
72 -4.4628 2.00000
73 -4.3431 2.00000
74 -4.2279 2.00000
75 -4.1423 2.00000
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78 -3.9477 2.00000
79 -3.8710 2.00000
80 -3.8529 2.00000
81 -3.7848 2.00000
82 -3.7099 2.00000
83 -3.6863 2.00000
84 -3.5744 2.00000
85 -3.5002 2.00000
86 -3.4243 2.00000
87 -3.3607 2.00000
88 -3.3120 2.00000
89 -3.2873 2.00000
90 -3.2573 2.00000
91 -3.2072 2.00000
92 -3.1012 2.00000
93 -3.0707 2.00000
94 -3.0149 2.00000
95 -2.9214 2.00000
96 -2.8840 2.00000
97 -2.7831 2.00000
98 -2.7388 2.00000
99 -2.6842 2.00000
100 -2.6283 2.00000
101 -2.5733 2.00000
102 -2.5170 2.00000
103 -2.4441 2.00000
104 -2.4051 2.00000
105 -2.3039 2.00000
106 -2.2789 2.00000
107 -2.2135 2.00000
108 -2.1171 2.00000
109 -2.0779 2.00000
110 -2.0679 2.00000
111 -1.9792 2.00000
112 -1.9356 2.00000
113 -1.8822 2.00000
114 -1.8250 2.00000
115 -1.7890 2.00000
116 -1.7331 2.00000
117 -1.6594 2.00000
118 -1.6444 2.00000
119 -1.6225 2.00000
120 -1.5562 2.00000
121 -1.4956 2.00000
122 -1.4410 2.00000
123 -1.4033 2.00000
124 -1.3702 2.00000
125 -1.2877 2.00000
126 -1.2407 2.00000
127 -1.2149 2.00000
128 -1.1925 2.00000
129 -1.1540 2.00000
130 -1.1211 2.00000
131 -1.0996 2.00000
132 -1.0051 2.00000
133 -0.9871 2.00000
134 -0.8760 2.00000
135 -0.8443 2.00000
136 -0.8124 2.00000
137 -0.7990 2.00000
138 -0.7593 2.00000
139 -0.7140 2.00000
140 -0.6793 2.00000
141 -0.6440 2.00000
142 -0.6022 2.00000
143 -0.5786 2.00000
144 -0.5435 2.00000
145 -0.4898 2.00000
146 -0.4804 2.00000
147 -0.4434 2.00000
148 -0.4222 2.00000
149 -0.3851 2.00000
150 -0.3737 2.00000
151 -0.3273 2.00000
152 -0.2838 2.00000
153 -0.1985 2.00000
154 -0.1766 2.00000
155 -0.1457 2.00000
156 -0.0912 2.00000
157 -0.0725 2.00000
158 -0.0454 2.00000
159 -0.0282 2.00000
160 0.0524 2.00000
161 0.0846 2.00000
162 0.1192 2.00000
163 0.1479 2.00000
164 0.2091 2.00000
165 0.2467 2.00000
166 0.2901 2.00000
167 0.3344 2.00000
168 0.3722 2.00000
169 0.3999 2.00000
170 0.4744 2.00000
171 0.5230 2.00000
172 0.5764 2.00000
173 0.6410 2.00000
174 0.6586 2.00000
175 0.7755 2.00000
176 0.7940 2.00000
177 0.8080 2.00000
178 0.8374 2.00000
179 0.9480 2.00000
180 1.0107 2.00000
181 1.0779 2.00000
182 1.2630 2.00000
183 1.3144 2.00000
184 1.3878 2.00000
185 1.4856 2.00000
186 1.6906 2.00000
187 1.7017 2.00000
188 1.9041 2.00005
189 2.1735 2.02286
190 2.2665 2.06215
191 2.3274 2.06658
192 2.3782 2.00785
193 2.4327 1.82886
194 6.2933 -0.00000
195 6.6715 -0.00000
196 7.0027 -0.00000
197 7.1585 -0.00000
198 7.3503 -0.00000
199 7.6919 -0.00000
200 7.7648 -0.00000
201 7.9060 0.00000
202 7.9304 0.00000
203 8.0426 0.00000
204 8.1330 0.00000
205 8.2472 0.00000
206 8.2957 0.00000
207 8.3684 0.00000
208 8.4424 0.00000
209 8.5401 0.00000
210 8.6149 0.00000
211 8.6472 0.00000
212 8.7734 0.00000
213 8.8466 0.00000
214 8.8977 0.00000
215 8.9711 0.00000
216 9.0181 0.00000
217 9.1277 0.00000
218 9.1906 0.00000
219 9.2443 0.00000
220 9.2758 0.00000
221 9.3416 0.00000
222 9.4128 0.00000
223 9.4831 0.00000
224 9.5413 0.00000
225 9.5853 0.00000
226 9.6240 0.00000
227 9.7145 0.00000
228 9.7880 0.00000
229 9.8248 0.00000
230 9.9052 0.00000
231 9.9168 0.00000
232 9.9565 0.00000
233 10.0657 0.00000
234 10.1127 0.00000
235 10.1448 0.00000
236 10.1865 0.00000
237 10.2676 0.00000
238 10.3544 0.00000
239 10.3836 0.00000
240 10.4285 0.00000
241 10.4789 0.00000
242 10.4919 0.00000
243 10.5490 0.00000
244 10.5907 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2430 2.00000
2 -17.9565 2.00000
3 -17.8644 2.00000
4 -17.7520 2.00000
5 -17.6011 2.00000
6 -17.4877 2.00000
7 -17.4300 2.00000
8 -17.3535 2.00000
9 -17.2573 2.00000
10 -17.1836 2.00000
11 -17.0323 2.00000
12 -16.9935 2.00000
13 -16.9577 2.00000
14 -16.9027 2.00000
15 -16.7983 2.00000
16 -16.7848 2.00000
17 -16.7088 2.00000
18 -16.6475 2.00000
19 -16.6263 2.00000
20 -16.5906 2.00000
21 -16.5042 2.00000
22 -16.4850 2.00000
23 -16.4295 2.00000
24 -16.4085 2.00000
25 -16.3787 2.00000
26 -16.3705 2.00000
27 -16.2761 2.00000
28 -16.2552 2.00000
29 -16.2101 2.00000
30 -16.1871 2.00000
31 -16.0330 2.00000
32 -14.0093 2.00000
33 -13.8263 2.00000
34 -13.2176 2.00000
35 -13.1321 2.00000
36 -12.8763 2.00000
37 -12.3603 2.00000
38 -12.3181 2.00000
39 -12.2788 2.00000
40 -10.0952 2.00000
41 -9.8805 2.00000
42 -9.5925 2.00000
43 -9.4377 2.00000
44 -9.2573 2.00000
45 -8.9418 2.00000
46 -8.4340 2.00000
47 -7.4543 2.00000
48 -7.3188 2.00000
49 -7.0656 2.00000
50 -6.8625 2.00000
51 -6.7340 2.00000
52 -6.6405 2.00000
53 -6.4769 2.00000
54 -6.4559 2.00000
55 -6.3004 2.00000
56 -6.1620 2.00000
57 -6.1104 2.00000
58 -6.0250 2.00000
59 -5.7626 2.00000
60 -5.5847 2.00000
61 -5.4473 2.00000
62 -5.3760 2.00000
63 -5.2969 2.00000
64 -5.0890 2.00000
65 -4.9649 2.00000
66 -4.9099 2.00000
67 -4.7983 2.00000
68 -4.7896 2.00000
69 -4.6157 2.00000
70 -4.5464 2.00000
71 -4.5187 2.00000
72 -4.4219 2.00000
73 -4.2858 2.00000
74 -4.1640 2.00000
75 -4.1360 2.00000
76 -4.0521 2.00000
77 -4.0324 2.00000
78 -3.9660 2.00000
79 -3.8367 2.00000
80 -3.8185 2.00000
81 -3.7722 2.00000
82 -3.7420 2.00000
83 -3.6734 2.00000
84 -3.5534 2.00000
85 -3.4580 2.00000
86 -3.4083 2.00000
87 -3.3536 2.00000
88 -3.2906 2.00000
89 -3.2659 2.00000
90 -3.2456 2.00000
91 -3.1947 2.00000
92 -3.1244 2.00000
93 -3.0881 2.00000
94 -3.0101 2.00000
95 -2.9356 2.00000
96 -2.8946 2.00000
97 -2.7756 2.00000
98 -2.7252 2.00000
99 -2.6185 2.00000
100 -2.6068 2.00000
101 -2.5593 2.00000
102 -2.5264 2.00000
103 -2.4783 2.00000
104 -2.3746 2.00000
105 -2.3227 2.00000
106 -2.2825 2.00000
107 -2.2577 2.00000
108 -2.2044 2.00000
109 -2.0883 2.00000
110 -2.0800 2.00000
111 -2.0023 2.00000
112 -1.9935 2.00000
113 -1.8936 2.00000
114 -1.8690 2.00000
115 -1.8564 2.00000
116 -1.7108 2.00000
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125 -1.3608 2.00000
126 -1.2830 2.00000
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128 -1.1942 2.00000
129 -1.1552 2.00000
130 -1.1364 2.00000
131 -1.0252 2.00000
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136 -0.8042 2.00000
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160 0.0721 2.00000
161 0.0891 2.00000
162 0.1357 2.00000
163 0.1600 2.00000
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168 0.3693 2.00000
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170 0.5002 2.00000
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175 0.7016 2.00000
176 0.7577 2.00000
177 0.8126 2.00000
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179 0.9291 2.00000
180 1.0251 2.00000
181 1.1814 2.00000
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183 1.3324 2.00000
184 1.3645 2.00000
185 1.4690 2.00000
186 1.6307 2.00000
187 1.7417 2.00000
188 1.9358 2.00012
189 2.0907 2.00545
190 2.2502 2.05528
191 2.3259 2.06719
192 2.3796 2.00492
193 2.4288 1.84648
194 6.2409 -0.00000
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203 8.0394 0.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2349 2.00000
2 -17.9615 2.00000
3 -17.8390 2.00000
4 -17.7454 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.720 26.119 -0.006 0.010 0.004 -0.011 0.019 0.007
26.119 36.448 -0.008 0.014 0.005 -0.015 0.026 0.009
-0.006 -0.008 4.217 -0.002 0.002 7.861 -0.004 0.004
0.010 0.014 -0.002 4.218 0.000 -0.004 7.863 0.000
0.004 0.005 0.002 0.000 4.221 0.004 0.000 7.867
-0.011 -0.015 7.861 -0.004 0.004 14.663 -0.007 0.008
0.019 0.026 -0.004 7.863 0.000 -0.007 14.667 0.000
0.007 0.009 0.004 0.000 7.867 0.008 0.000 14.676
total augmentation occupancy for first ion, spin component: 1
9.561 -4.654 -0.938 1.929 0.347 0.415 -0.762 -0.155
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1.929 -1.380 -0.481 3.724 -0.171 0.232 -1.023 0.047
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-0.762 0.494 0.232 -1.023 0.047 -0.093 0.302 -0.016
-0.155 0.113 -0.326 0.047 -1.797 0.142 -0.016 0.605
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4403.45697 -3996.10814 -3721.95834 509.77151 -196.43587 172.63415
Hartree 2484.75211 2659.53779 2898.52718 52.20798 -99.33563 46.87755
E(xc) -1667.81882 -1667.70537 -1668.31648 0.54392 -0.42396 0.56757
Local -3392.67259 -3921.85076 -4445.95178 -508.14144 290.93963 -183.56745
n-local -135.93065 -120.46171 -127.21742 19.06854 -0.55092 -5.05209
augment 94.90074 91.77802 90.91349 -4.25080 -0.21181 -0.85150
Kinetic 6555.00306 6470.64622 6486.25078 -90.37978 7.45281 -29.19903
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.2479540 8.3071307 4.7184947 -21.1800668 1.4342277 1.4092039
in kB 41.6258731 12.6905517 7.2083012 -32.3561458 2.1910262 2.1527981
external PRESSURE = 20.5082420 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.660E+02 -.351E+02 0.942E+02 -.671E+02 0.366E+02 -.966E+02 0.109E+01 -.145E+01 0.224E+01 0.181E-05 -.529E-03 -.328E-03
0.428E+02 0.560E+02 -.203E+02 -.454E+02 -.602E+02 0.150E+02 0.262E+01 0.423E+01 0.519E+01 0.658E-03 -.330E-03 0.647E-03
-.816E+00 -.426E+02 0.164E+02 -.466E+01 0.441E+02 -.137E+02 0.567E+01 -.160E+01 -.260E+01 -.342E-02 0.264E-05 -.815E-03
0.282E+02 0.387E+02 -.655E+02 -.279E+02 -.430E+02 0.721E+02 -.486E+00 0.445E+01 -.671E+01 -.265E-02 -.224E-02 -.806E-03
-.282E+02 -.188E+02 0.285E+02 0.278E+02 0.216E+02 -.317E+02 0.371E+00 -.274E+01 0.334E+01 0.101E-02 -.148E-02 -.117E-02
0.915E+01 -.275E+02 -.753E+02 -.652E+01 0.317E+02 0.784E+02 -.268E+01 -.391E+01 -.318E+01 0.125E-03 -.442E-03 0.722E-03
0.559E+02 -.451E+02 -.256E+02 -.550E+02 0.445E+02 0.286E+02 -.108E+01 0.474E+00 -.286E+01 -.121E-02 -.276E-03 -.101E-03
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-.346E+02 0.596E+02 -.902E+00 0.380E+02 -.634E+02 0.836E+00 -.339E+01 0.375E+01 -.158E+00 0.324E-03 0.778E-03 -.227E-03
-.374E+02 0.332E+01 0.872E+00 0.429E+02 -.547E+01 -.378E+01 -.564E+01 0.213E+01 0.314E+01 0.250E-03 -.102E-03 -.236E-02
0.423E+02 0.172E+02 -.124E+01 -.465E+02 -.193E+02 -.240E+01 0.409E+01 0.196E+01 0.351E+01 0.694E-04 0.313E-03 -.147E-03
0.437E+02 -.393E+02 0.387E+02 -.490E+02 0.432E+02 -.333E+02 0.518E+01 -.400E+01 -.562E+01 0.227E-03 0.222E-02 0.177E-02
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0.364E+01 -.910E+02 -.265E+02 -.486E+01 0.944E+02 0.262E+02 0.119E+01 -.336E+01 0.394E+00 0.881E-03 0.506E-03 0.127E-02
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0.940E+02 -.104E+03 0.926E+02 -.116E+03 0.115E+03 -.914E+02 0.216E+02 -.101E+02 -.126E+01 -.280E-02 -.432E-02 0.306E-03
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0.172E+02 0.235E+01 0.160E+02 -.148E+02 -.231E+01 -.169E+02 -.237E+01 -.131E-01 0.905E+00 -.488E-04 -.460E-04 -.786E-04
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0.757E+01 -.630E+02 -.449E+02 -.632E+01 0.581E+02 0.469E+02 -.124E+01 0.538E+01 -.184E+01 -.145E-02 -.257E-02 -.183E-02
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0.248E+02 -.216E+02 -.469E+02 -.249E+02 0.212E+02 0.470E+02 -.407E-01 0.116E+00 0.241E+00 -.237E-02 0.156E-02 -.303E-03
-.299E+02 -.425E+02 0.111E+02 0.327E+02 0.489E+02 -.127E+02 -.277E+01 -.629E+01 0.158E+01 0.143E-03 -.519E-03 -.354E-04
0.320E+02 0.720E+02 -.484E+01 -.348E+02 -.787E+02 0.488E+01 0.294E+01 0.649E+01 -.602E-01 -.231E-03 0.122E-03 -.282E-03
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0.160E+02 -.557E+02 -.143E+02 -.165E+02 0.623E+02 0.156E+02 0.480E+00 -.698E+01 -.131E+01 -.542E-03 0.485E-03 0.210E-04
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0.306E+02 0.166E+02 0.284E+02 -.352E+02 -.169E+02 -.310E+02 0.464E+01 0.215E+00 0.269E+01 0.656E-03 -.855E-04 -.478E-04
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0.167E+02 0.154E+02 0.285E+01 -.185E+02 -.181E+02 -.339E+01 0.184E+01 0.267E+01 0.504E+00 0.124E-03 -.534E-03 0.412E-04
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0.109E+02 0.522E+01 -.250E+02 -.121E+02 -.396E+01 0.279E+02 0.118E+01 -.124E+01 -.285E+01 -.274E-03 -.430E-03 -.136E-03
0.182E+02 -.224E+02 -.182E+02 -.199E+02 0.251E+02 0.191E+02 0.162E+01 -.268E+01 -.899E+00 0.113E-03 0.476E-03 -.130E-03
-.296E+02 -.328E+02 -.294E+02 0.306E+02 0.365E+02 0.325E+02 -.106E+01 -.382E+01 -.340E+01 0.312E-03 0.369E-03 -.279E-03
0.227E+02 -.466E+01 0.552E+02 -.248E+02 0.499E+01 -.622E+02 0.205E+01 -.121E+00 0.672E+01 -.246E-03 0.268E-03 0.213E-03
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-----------------------------------------------------------------------------------------------
0.466E+02 -.112E+03 -.150E+02 0.711E-12 0.403E-12 0.160E-12 -.466E+02 0.112E+03 0.150E+02 -.660E-02 -.308E-02 -.415E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83868 6.80830 9.11153 -0.028886 0.121928 -0.102734
7.94750 5.92801 7.18310 -0.021733 0.029267 -0.022438
3.89318 4.37075 0.50024 0.189615 -0.088911 0.126175
2.33643 7.59475 2.37278 -0.119746 0.076316 -0.136394
7.02254 8.29312 0.34028 -0.004531 -0.020745 0.092013
5.64438 5.70196 7.24596 -0.060300 0.221998 -0.049037
2.39878 1.20679 4.78721 -0.241054 -0.132125 0.078518
5.58954 4.33162 3.02024 0.059630 0.088076 -0.055044
5.40593 0.94949 9.48318 0.034309 -0.016554 -0.224604
0.45177 5.02522 5.33643 -0.232993 -0.012356 0.224046
4.47854 0.24554 6.86368 -0.078159 -0.146823 -0.134220
2.25418 2.33910 9.80417 -0.123302 -0.067969 -0.130669
9.91070 1.53080 8.79047 -0.007728 -0.153972 -0.054187
8.64817 8.83315 4.03808 -0.113303 -0.037518 0.019101
5.80142 1.50311 2.15469 0.080989 -0.080422 0.145632
9.92646 6.96662 0.46297 -0.212115 -0.135317 -0.012572
8.84838 3.82622 7.32134 -0.027214 0.014070 0.118828
6.06899 2.74107 7.22335 0.143856 -0.243577 -0.026497
1.73135 0.58224 1.95574 0.097537 -0.056816 0.041800
5.61157 8.07611 5.41505 -0.095648 0.209220 -0.211375
0.19891 9.85253 6.30938 0.098241 0.181894 -0.044757
4.96689 8.81433 2.59992 -0.028188 -0.085184 0.097190
0.20359 7.28370 7.61882 0.014615 0.171026 0.068345
8.50501 5.81293 2.99414 -0.237913 -0.036291 -0.128886
9.03169 1.41738 1.64455 -0.074708 -0.108706 0.121960
6.36012 6.97123 9.76984 -0.042484 -0.151450 -0.133227
3.83169 5.82144 9.93713 0.150697 0.156665 -0.040710
5.27726 4.33746 1.37801 -0.096241 -0.048156 -0.066675
2.59156 0.44240 3.32806 0.080318 0.014432 -0.191639
2.45266 1.00665 0.56570 0.072822 -0.040244 0.007083
3.67301 3.17083 9.52075 -0.127726 -0.119619 -0.012947
5.20872 4.11524 7.05512 -0.062593 0.120087 0.007694
6.26103 8.23735 1.80294 0.061184 -0.090220 -0.063108
5.38245 6.53058 5.85266 0.003977 -0.269589 0.037662
4.18080 0.53133 8.45468 0.018521 0.084543 0.086862
4.88323 1.29521 0.81450 0.003598 0.155485 0.101365
8.57856 7.41827 3.25259 -0.003871 -0.064287 -0.112614
6.16405 2.25403 8.77447 0.003956 0.073421 0.015838
5.46721 1.48595 6.35075 0.006033 0.027048 0.095407
0.49093 6.72769 9.13044 0.037175 -0.003223 -0.079174
1.36049 1.78220 8.53667 0.108962 0.130547 0.002778
0.95905 8.72881 7.33543 -0.122815 -0.095260 -0.125977
8.69511 7.36997 7.58403 0.058489 -0.105983 -0.009793
1.08381 7.29865 1.36379 0.296128 0.013269 0.189189
7.56957 3.02012 6.62322 -0.048953 0.038225 -0.000171
9.21625 3.03210 8.71312 0.017572 0.061189 -0.136375
7.00319 5.14190 3.24200 0.068164 0.179388 0.112567
4.71889 8.04651 4.02685 0.030539 0.158234 -0.020154
5.10308 8.88756 6.77019 0.113284 0.022042 0.088072
9.90222 8.79300 5.12632 0.053929 -0.017434 -0.009470
3.57467 8.55013 1.74842 0.036488 0.104205 0.084710
5.45287 0.14978 3.01305 0.118957 0.070176 -0.056669
0.62063 6.21429 6.46745 0.036282 -0.196386 -0.156316
10.08861 3.71558 6.23411 0.078919 0.084385 -0.056476
9.55408 5.18917 4.08009 0.063029 -0.132324 0.164396
9.63670 0.91778 0.15227 0.158213 0.086350 -0.003028
6.67305 9.78615 9.47480 -0.112145 -0.017802 0.133529
8.93532 0.30334 3.14683 0.002569 0.099651 0.028284
1.40073 3.71328 0.55078 0.073218 -0.093338 -0.014652
9.16038 0.40906 7.51526 -0.010038 0.026542 0.036189
7.20569 8.94784 5.18708 -0.077155 0.030710 0.075770
7.37344 2.10283 1.47286 0.115321 0.282919 -0.097193
8.94941 5.55309 1.19523 0.052295 0.051346 0.019336
8.74574 8.22633 0.38660 0.101839 -0.185880 0.001346
3.25172 0.11423 5.76296 0.119099 0.021127 0.317778
1.89616 4.86521 4.52723 -0.001010 -0.073034 0.021099
4.28045 4.87091 3.94595 0.004056 0.485612 0.194129
5.56250 2.66735 3.38921 0.374104 -0.320863 0.195855
0.83065 1.07454 5.46628 -0.073412 -0.048568 -0.008608
3.16970 2.69883 4.63899 -0.109940 0.358076 0.065779
2.47819 4.17196 1.43999 -0.174810 -0.000140 -0.012948
3.13867 4.11185 4.41869 -0.084567 -0.260774 0.395062
9.14076 9.13948 0.14852 0.040293 0.125819 0.036172
2.82130 9.35174 5.77242 0.068641 -0.220065 -0.024734
5.74475 2.32874 4.34492 -0.014470 0.091054 -0.284918
7.21705 2.62691 0.52640 0.022637 -0.015109 -0.141293
0.39731 1.96930 5.72814 -0.008460 -0.043755 0.065781
2.24175 5.02753 1.94269 -0.038067 0.021577 -0.007795
6.59392 9.35134 8.46867 0.154770 -0.000136 -0.165528
8.10682 0.87459 3.61217 -0.041807 0.081687 0.100657
1.03169 4.48720 10.01807 0.065632 -0.020500 -0.081860
8.36125 0.96845 7.01717 -0.075924 -0.040321 -0.011388
7.64389 8.84201 6.19229 0.046697 0.028222 -0.059095
9.40069 4.57196 1.04189 -0.025157 -0.006510 0.029065
7.59818 0.20600 9.48764 0.079528 0.011597 0.021526
9.80118 0.63590 3.75500 -0.029622 0.016947 -0.060912
0.56190 3.35620 1.14747 -0.079782 0.039666 -0.029127
8.71716 9.70895 8.02756 -0.078014 0.055182 -0.017021
4.20394 5.88044 4.11699 -0.106306 -0.368776 -0.061646
6.84252 9.98672 5.15472 -0.047983 0.069669 0.033511
7.99364 5.52855 0.64424 -0.047835 -0.016742 0.029884
4.17133 8.13230 9.07361 -0.009118 -0.132217 -0.046934
7.99561 5.87469 5.69079 -0.005489 -0.014050 0.002288
2.98494 6.30690 2.59769 0.079100 -0.009949 0.024096
0.96911 9.50312 1.75166 0.080714 -0.032560 -0.039275
9.69609 2.69424 2.01828 -0.322655 -0.133593 0.208748
1.81719 8.15385 3.62904 -0.033584 0.016706 0.065148
0.86299 1.70620 2.28484 -0.022490 0.019420 0.037534
7.60138 2.90352 2.20466 -0.135450 -0.028974 -0.279108
1.60081 4.88735 3.55317 -0.100967 0.209784 -0.281725
4.03573 2.40838 4.14951 0.201919 0.004316 0.067901
-----------------------------------------------------------------------------------
total drift: 0.010110 0.010308 -0.002854
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.1618320383 eV
energy without entropy= -658.2189102901 energy(sigma->0) = -658.18085812
d Force = 0.5513805E-03[ 0.209E-04, 0.108E-02] d Energy = 0.5715852E-03-0.202E-04
d Force =-0.3379721E+00[-0.339E+00,-0.337E+00] d Ewald =-0.3379734E+00 0.131E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1662134E-01 (-0.3732871E+01)
number of electron 385.9999809 magnetization
augmentation part 19.0143170 magnetization
free energy = -0.658178452849E+03 energy without entropy= -0.658233488288E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.6521391E-01 (-0.7888137E-01)
number of electron 385.9999809 magnetization
augmentation part 19.0190769 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8796
0.8796
free energy = -0.658243666760E+03 energy without entropy= -0.658299002245E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.6676119E-02 (-0.1731244E-02)
number of electron 385.9999809 magnetization
augmentation part 19.0150043 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4274
1.0071 1.8477
free energy = -0.658236990642E+03 energy without entropy= -0.658291398818E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.2822200E-02 (-0.1543752E-02)
number of electron 385.9999809 magnetization
augmentation part 19.0153013 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3019
2.1350 0.9256 0.8450
free energy = -0.658234168441E+03 energy without entropy= -0.658287332716E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.3581302E-04 (-0.4451548E-03)
number of electron 385.9999809 magnetization
augmentation part 19.0144456 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
2.2511 0.9094 0.9094 0.7339
free energy = -0.658234204254E+03 energy without entropy= -0.658285589457E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.2321465E-03 (-0.1177169E-03)
number of electron 385.9999809 magnetization
augmentation part 19.0138211 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.3158 0.8952 0.8952 0.9607 0.9607
free energy = -0.658233972108E+03 energy without entropy= -0.658283892640E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5608
total energy-change (2. order) : 0.2126288E-03 (-0.1716140E-04)
number of electron 385.9999809 magnetization
augmentation part 19.0141686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3101
2.5266 1.4976 1.2583 0.7735 0.9022 0.9022
free energy = -0.658233759479E+03 energy without entropy= -0.658282214389E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5536
total energy-change (2. order) : 0.3468841E-03 (-0.1852922E-04)
number of electron 385.9999809 magnetization
augmentation part 19.0142220 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4073
2.8151 2.1381 0.9147 0.9147 1.1214 1.1214 0.8255
free energy = -0.658233412595E+03 energy without entropy= -0.658279529125E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) : 0.3549267E-03 (-0.6563518E-04)
number of electron 385.9999809 magnetization
augmentation part 19.0146317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4727
3.3702 2.3180 1.6390 1.1274 0.9062 0.9062 0.7572 0.7572
free energy = -0.658233057668E+03 energy without entropy= -0.658276460299E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.6109462E-05 (-0.8436646E-04)
number of electron 385.9999809 magnetization
augmentation part 19.0145012 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3670
2.9066 2.7186 1.5332 1.2800 0.8751 0.8751 0.7926 0.6612 0.6612
free energy = -0.658233063778E+03 energy without entropy= -0.658275615176E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1445555E-05 (-0.1438686E-04)
number of electron 385.9999809 magnetization
augmentation part 19.0145361 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3144
3.3657 2.6481 1.5261 1.2582 0.8704 0.8704 0.7625 0.6611 0.5909 0.5909
free energy = -0.658233062332E+03 energy without entropy= -0.658275846179E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 32( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) : 0.5293332E-05 (-0.1009531E-05)
number of electron 385.9999809 magnetization
augmentation part 19.0145361 magnetization
free energy = -0.658233057039E+03 energy without entropy= -0.658275636969E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8986 2 -85.5275 3 -86.4329 4 -85.9898 5 -86.2570
6 -86.0458 7 -85.8576 8 -86.2836 9 -86.5010 10 -86.5849
11 -86.5440 12 -86.2839 13 -86.7466 14 -86.0225 15 -86.0885
16 -86.3120 17 -86.5629 18 -87.0011 19 -85.6664 20 -86.4884
21 -86.3463 22 -86.8599 23 -86.9320 24 -86.5724 25 -85.7085
26 -72.5470 27 -72.6272 28 -72.6399 29 -72.2461 30 -72.3074
31 -72.5304 32 -72.9257 33 -72.5947 34 -72.6431 35 -72.7283
36 -72.5634 37 -72.4932 38 -72.7016 39 -73.0581 40 -72.5780
41 -72.6644 42 -72.5775 43 -72.6872 44 -72.6447 45 -72.9372
46 -72.8977 47 -72.6775 48 -72.8275 49 -72.6430 50 -72.2907
51 -72.6954 52 -72.6121 53 -72.7195 54 -72.8298 55 -72.5616
56 -73.0170 57 -50.0725 58 -50.1346 59 -50.5814 60 -50.2177
61 -49.9666 62 -49.5743 63 -50.0489 64 -64.7565 65 -64.6351
66 -64.3859 67 -64.3771 68 -64.7302 69 -64.6859 70 -64.3565
71 -64.9456 72 -28.8856 73 -35.6130 74 -35.8913 75 -35.8989
76 -33.9544 77 -35.4362 78 -35.6414 79 -34.4124 80 -34.4456
81 -33.7138 82 -34.4296 83 -34.2476 84 -34.1834 85 -34.4995
86 -34.0582 87 -34.0046 88 -34.4578 89 -35.0860 90 -34.3462
91 -34.1377 92 -32.6172 93 -32.6608 94 -32.7029 95 -32.7945
96 -32.4697 97 -32.4428 98 -32.8554 99 -34.2418 100 -35.7300
101 -35.0674
E-fermi : 2.6194 XC(G=0): -9.1451 alpha+bet :-10.1318
Fermi energy: 2.6193773180
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2525 2.00000
2 -17.9248 2.00000
3 -17.8553 2.00000
4 -17.7247 2.00000
5 -17.6196 2.00000
6 -17.4727 2.00000
7 -17.4203 2.00000
8 -17.3352 2.00000
9 -17.1807 2.00000
10 -17.1573 2.00000
11 -17.0522 2.00000
12 -17.0036 2.00000
13 -16.9533 2.00000
14 -16.8974 2.00000
15 -16.8126 2.00000
16 -16.7754 2.00000
17 -16.7121 2.00000
18 -16.6531 2.00000
19 -16.5986 2.00000
20 -16.5721 2.00000
21 -16.4867 2.00000
22 -16.4727 2.00000
23 -16.4490 2.00000
24 -16.4058 2.00000
25 -16.3531 2.00000
26 -16.3394 2.00000
27 -16.2656 2.00000
28 -16.2530 2.00000
29 -16.2188 2.00000
30 -16.1529 2.00000
31 -16.0694 2.00000
32 -13.9758 2.00000
33 -13.7968 2.00000
34 -13.3534 2.00000
35 -13.0794 2.00000
36 -12.8964 2.00000
37 -12.5427 2.00000
38 -12.3390 2.00000
39 -12.1978 2.00000
40 -10.0988 2.00000
41 -9.9147 2.00000
42 -9.6253 2.00000
43 -9.4956 2.00000
44 -9.2970 2.00000
45 -8.9671 2.00000
46 -8.4194 2.00000
47 -7.4673 2.00000
48 -7.3620 2.00000
49 -6.9520 2.00000
50 -6.8849 2.00000
51 -6.7648 2.00000
52 -6.5700 2.00000
53 -6.5350 2.00000
54 -6.4908 2.00000
55 -6.3845 2.00000
56 -6.1315 2.00000
57 -6.0372 2.00000
58 -5.8913 2.00000
59 -5.7461 2.00000
60 -5.5388 2.00000
61 -5.4569 2.00000
62 -5.3594 2.00000
63 -5.2642 2.00000
64 -5.1290 2.00000
65 -5.0986 2.00000
66 -4.8955 2.00000
67 -4.7754 2.00000
68 -4.7247 2.00000
69 -4.5849 2.00000
70 -4.5255 2.00000
71 -4.4868 2.00000
72 -4.4549 2.00000
73 -4.3324 2.00000
74 -4.2245 2.00000
75 -4.1450 2.00000
76 -4.0863 2.00000
77 -3.9920 2.00000
78 -3.9406 2.00000
79 -3.8714 2.00000
80 -3.8471 2.00000
81 -3.7893 2.00000
82 -3.7167 2.00000
83 -3.6877 2.00000
84 -3.5688 2.00000
85 -3.5162 2.00000
86 -3.4470 2.00000
87 -3.3641 2.00000
88 -3.3304 2.00000
89 -3.3149 2.00000
90 -3.2404 2.00000
91 -3.2076 2.00000
92 -3.1073 2.00000
93 -3.0631 2.00000
94 -3.0139 2.00000
95 -2.9224 2.00000
96 -2.8846 2.00000
97 -2.7914 2.00000
98 -2.7604 2.00000
99 -2.6865 2.00000
100 -2.6457 2.00000
101 -2.5580 2.00000
102 -2.5163 2.00000
103 -2.4279 2.00000
104 -2.3988 2.00000
105 -2.3209 2.00000
106 -2.2884 2.00000
107 -2.2062 2.00000
108 -2.1170 2.00000
109 -2.0836 2.00000
110 -2.0673 2.00000
111 -2.0064 2.00000
112 -1.9401 2.00000
113 -1.8833 2.00000
114 -1.8088 2.00000
115 -1.7947 2.00000
116 -1.7231 2.00000
117 -1.6630 2.00000
118 -1.6344 2.00000
119 -1.6131 2.00000
120 -1.5568 2.00000
121 -1.4869 2.00000
122 -1.4410 2.00000
123 -1.3965 2.00000
124 -1.3697 2.00000
125 -1.2737 2.00000
126 -1.2470 2.00000
127 -1.2196 2.00000
128 -1.1831 2.00000
129 -1.1504 2.00000
130 -1.1128 2.00000
131 -1.0833 2.00000
132 -1.0059 2.00000
133 -0.9717 2.00000
134 -0.8763 2.00000
135 -0.8522 2.00000
136 -0.8047 2.00000
137 -0.7963 2.00000
138 -0.7636 2.00000
139 -0.7312 2.00000
140 -0.6738 2.00000
141 -0.6386 2.00000
142 -0.5990 2.00000
143 -0.5661 2.00000
144 -0.5244 2.00000
145 -0.4767 2.00000
146 -0.4695 2.00000
147 -0.4379 2.00000
148 -0.4173 2.00000
149 -0.3804 2.00000
150 -0.3608 2.00000
151 -0.3201 2.00000
152 -0.2840 2.00000
153 -0.2053 2.00000
154 -0.1791 2.00000
155 -0.1494 2.00000
156 -0.0909 2.00000
157 -0.0744 2.00000
158 -0.0442 2.00000
159 -0.0260 2.00000
160 0.0459 2.00000
161 0.0852 2.00000
162 0.1133 2.00000
163 0.1448 2.00000
164 0.1886 2.00000
165 0.2512 2.00000
166 0.2851 2.00000
167 0.3257 2.00000
168 0.3815 2.00000
169 0.3968 2.00000
170 0.4553 2.00000
171 0.5133 2.00000
172 0.5650 2.00000
173 0.6323 2.00000
174 0.6585 2.00000
175 0.7607 2.00000
176 0.7818 2.00000
177 0.8015 2.00000
178 0.8270 2.00000
179 0.9648 2.00000
180 1.0054 2.00000
181 1.0605 2.00000
182 1.2625 2.00000
183 1.3049 2.00000
184 1.3418 2.00000
185 1.5067 2.00000
186 1.6764 2.00000
187 1.7048 2.00000
188 1.9627 2.00004
189 2.1510 2.00455
190 2.2221 2.01670
191 2.3277 2.05892
192 2.4218 2.04760
193 2.4915 1.87395
194 6.3366 -0.00000
195 6.7110 -0.00000
196 7.0177 -0.00000
197 7.1626 -0.00000
198 7.3622 -0.00000
199 7.7021 -0.00000
200 7.7734 -0.00000
201 7.9014 -0.00000
202 7.9282 -0.00000
203 8.0311 0.00000
204 8.1303 0.00000
205 8.2260 0.00000
206 8.3071 0.00000
207 8.3704 0.00000
208 8.4408 0.00000
209 8.5288 0.00000
210 8.6139 0.00000
211 8.6561 0.00000
212 8.7706 0.00000
213 8.8406 0.00000
214 8.8879 0.00000
215 8.9754 0.00000
216 9.0053 0.00000
217 9.1422 0.00000
218 9.1815 0.00000
219 9.2390 0.00000
220 9.2794 0.00000
221 9.3552 0.00000
222 9.4097 0.00000
223 9.4666 0.00000
224 9.5394 0.00000
225 9.5681 0.00000
226 9.6109 0.00000
227 9.7061 0.00000
228 9.7689 0.00000
229 9.8169 0.00000
230 9.8994 0.00000
231 9.9191 0.00000
232 9.9510 0.00000
233 10.0566 0.00000
234 10.0857 0.00000
235 10.1464 0.00000
236 10.1894 0.00000
237 10.2797 0.00000
238 10.3635 0.00000
239 10.3780 0.00000
240 10.4209 0.00000
241 10.4621 0.00000
242 10.4881 0.00000
243 10.5438 0.00000
244 10.5920 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2413 2.00000
2 -17.9530 2.00000
3 -17.8601 2.00000
4 -17.7365 2.00000
5 -17.5791 2.00000
6 -17.4581 2.00000
7 -17.4026 2.00000
8 -17.3301 2.00000
9 -17.2464 2.00000
10 -17.1547 2.00000
11 -17.0468 2.00000
12 -16.9910 2.00000
13 -16.9534 2.00000
14 -16.8989 2.00000
15 -16.8016 2.00000
16 -16.8004 2.00000
17 -16.7028 2.00000
18 -16.6305 2.00000
19 -16.6098 2.00000
20 -16.5816 2.00000
21 -16.4882 2.00000
22 -16.4705 2.00000
23 -16.4261 2.00000
24 -16.4154 2.00000
25 -16.3620 2.00000
26 -16.3391 2.00000
27 -16.2530 2.00000
28 -16.2420 2.00000
29 -16.2290 2.00000
30 -16.1693 2.00000
31 -16.0639 2.00000
32 -13.9741 2.00000
33 -13.7914 2.00000
34 -13.3505 2.00000
35 -13.0888 2.00000
36 -12.8978 2.00000
37 -12.5422 2.00000
38 -12.3330 2.00000
39 -12.2083 2.00000
40 -10.0995 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.713 26.110 -0.005 0.010 0.004 -0.009 0.019 0.007
26.110 36.436 -0.007 0.014 0.005 -0.013 0.027 0.010
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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 492.47108 492.47108 492.47108
Ewald -4407.36123 -4000.38982 -3715.35923 500.99281 -199.56558 189.90024
Hartree 2483.24836 2657.47753 2900.46506 47.41026 -99.50191 50.39255
E(xc) -1667.88563 -1667.66494 -1668.37842 0.51963 -0.41099 0.54782
Local -3387.55263 -3915.03000 -4454.29719 -495.26517 294.06809 -202.38859
n-local -135.94095 -121.58098 -126.97866 19.06647 -0.74302 -4.08986
augment 94.92817 91.84704 90.92336 -4.23125 -0.20860 -0.94580
Kinetic 6555.37649 6470.14293 6486.95783 -89.46457 7.22724 -30.52816
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.2836710 7.2728353 5.8038286 -20.9718154 0.8652211 2.8882003
in kB 41.6804368 11.1104899 8.8663330 -32.0380064 1.3217721 4.4122160
external PRESSURE = 20.5524199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.246E+02 -.512E+02 -.314E+02 -.262E+02 0.574E+02 0.349E+02 0.158E+01 -.601E+01 -.347E+01 0.528E-03 -.425E-02 -.181E-02
-.527E+01 0.228E+02 0.384E+02 0.507E+01 -.248E+02 -.433E+02 0.337E+00 0.212E+01 0.486E+01 0.288E-03 0.873E-03 -.118E-02
0.192E+02 -.328E+02 -.251E+02 -.229E+02 0.355E+02 0.274E+02 0.374E+01 -.261E+01 -.226E+01 -.501E-03 0.203E-03 0.791E-03
0.208E+02 -.351E+02 0.350E+02 -.225E+02 0.388E+02 -.386E+02 0.187E+01 -.378E+01 0.348E+01 0.303E-03 -.226E-02 0.104E-02
0.275E+02 -.118E+02 0.281E+02 -.316E+02 0.145E+02 -.306E+02 0.401E+01 -.276E+01 0.256E+01 -.388E-03 -.329E-03 -.102E-02
-.132E+02 -.101E+00 -.377E+02 0.155E+02 -.430E+00 0.427E+02 -.219E+01 0.556E+00 -.494E+01 0.462E-03 0.128E-02 -.962E-04
-.112E+02 0.386E+02 0.643E+01 0.135E+02 -.437E+02 -.726E+01 -.227E+01 0.502E+01 0.850E+00 0.149E-03 -.117E-02 0.875E-04
-.352E+02 -.162E+02 0.147E+01 0.398E+02 0.191E+02 -.137E+01 -.459E+01 -.292E+01 -.588E-01 0.674E-03 0.524E-03 -.566E-03
-.236E+02 -.243E+02 -.128E+02 0.278E+02 0.260E+02 0.157E+02 -.419E+01 -.163E+01 -.291E+01 0.376E-03 0.109E-03 0.250E-03
0.423E+02 0.364E+01 -.299E+02 -.467E+02 -.547E+01 0.329E+02 0.427E+01 0.185E+01 -.310E+01 0.107E-02 -.189E-02 -.983E-04
0.182E+02 0.288E+02 -.163E+02 -.205E+02 -.331E+02 0.188E+02 0.228E+01 0.437E+01 -.248E+01 -.610E-04 0.303E-04 -.508E-03
0.165E+02 -.569E+02 -.146E+02 -.172E+02 0.640E+02 0.160E+02 0.551E+00 -.718E+01 -.138E+01 0.121E-03 0.345E-03 0.472E-03
-.219E+01 -.461E+02 0.596E+00 0.412E+00 0.513E+02 -.753E+00 0.173E+01 -.508E+01 0.194E+00 0.929E-03 0.477E-03 0.164E-03
0.308E+02 0.165E+02 0.283E+02 -.355E+02 -.167E+02 -.310E+02 0.467E+01 0.255E+00 0.265E+01 0.858E-03 0.743E-04 -.191E-03
0.282E+02 -.716E+01 0.641E+01 -.297E+02 0.999E+01 -.653E+01 0.153E+01 -.291E+01 0.999E-01 0.355E-03 0.144E-02 -.104E-02
0.642E+01 0.362E+01 0.128E+02 -.640E+01 -.375E+01 -.158E+02 -.174E-01 0.117E+00 0.296E+01 0.150E-03 0.633E-03 0.135E-02
-.507E+00 0.677E+01 -.715E+01 0.210E+01 -.935E+01 0.779E+01 -.156E+01 0.276E+01 -.651E+00 -.441E-03 0.106E-02 0.191E-03
0.166E+02 0.150E+02 0.341E+01 -.183E+02 -.175E+02 -.395E+01 0.183E+01 0.262E+01 0.581E+00 -.394E-03 0.162E-02 0.810E-03
-.312E+01 -.223E+02 -.205E+02 0.409E+01 0.248E+02 0.216E+02 -.131E+01 -.256E+01 -.898E+00 -.265E-03 -.231E-02 0.161E-03
0.108E+02 0.533E+01 -.250E+02 -.119E+02 -.412E+01 0.279E+02 0.115E+01 -.121E+01 -.283E+01 -.678E-03 0.197E-02 0.975E-03
0.179E+02 -.222E+02 -.179E+02 -.195E+02 0.248E+02 0.188E+02 0.159E+01 -.267E+01 -.874E+00 -.477E-03 -.108E-02 0.139E-03
-.294E+02 -.338E+02 -.276E+02 0.304E+02 0.379E+02 0.309E+02 -.104E+01 -.406E+01 -.330E+01 0.533E-03 -.358E-02 0.139E-03
0.219E+02 -.630E+01 0.550E+02 -.239E+02 0.682E+01 -.619E+02 0.203E+01 -.316E+00 0.669E+01 -.467E-04 -.967E-03 0.170E-02
-.308E+02 0.134E+02 0.131E+02 0.365E+02 -.151E+02 -.160E+02 -.549E+01 0.171E+01 0.306E+01 -.171E-03 -.167E-02 -.405E-03
-----------------------------------------------------------------------------------------------
0.443E+02 -.113E+03 -.100E+02 0.142E-12 -.201E-12 0.160E-12 -.443E+02 0.113E+03 0.100E+02 -.689E-02 -.736E-02 0.180E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83935 6.81514 9.10451 -0.173445 -0.101239 -0.113037
7.94341 5.92545 7.18733 -0.021321 0.026332 -0.021674
3.89365 4.36622 0.50388 0.144982 -0.008019 0.011686
2.33232 7.59569 2.36846 0.243332 0.006513 0.177144
7.02516 8.29118 0.33646 -0.172044 -0.072311 0.150402
5.64131 5.70731 7.24126 -0.056112 0.076914 0.022709
2.38850 1.19855 4.79195 0.198349 0.227306 -0.239649
5.59033 4.32994 3.02820 -0.083337 -0.005042 0.057216
5.40524 0.94917 9.48102 0.048961 0.047015 -0.025581
0.44526 5.01838 5.33945 -0.134314 0.015813 0.127355
4.47998 0.24236 6.85799 0.139005 -0.043251 0.270500
2.25180 2.33455 9.80491 0.035065 -0.017766 0.023052
9.90315 1.53023 8.78963 0.051202 -0.050128 0.133774
8.64106 8.83203 4.03701 -0.075673 -0.046578 -0.061655
5.81136 1.51376 2.16079 0.325398 -0.055956 -0.097442
9.92243 6.95659 0.46958 -0.020229 0.024267 -0.127939
8.84502 3.82450 7.32642 0.021956 0.191229 -0.129465
6.07077 2.73565 7.22696 0.000517 0.075089 -0.204608
1.73855 0.56904 1.95533 0.032755 0.086881 -0.152294
5.61648 8.08081 5.40960 -0.283738 -0.181650 -0.066973
0.19156 9.85423 6.30553 -0.029088 -0.043961 0.087574
4.97261 8.81876 2.60110 -0.006355 0.033892 -0.162879
0.20191 7.28188 7.62680 0.018688 -0.017794 -0.346061
8.50183 5.80854 2.99369 -0.104593 -0.003512 0.123301
9.02709 1.42529 1.65357 -0.030687 -0.019690 0.000843
6.35495 6.97252 9.76483 0.121958 -0.072266 -0.075318
3.84255 5.81576 9.93300 0.175142 0.166605 -0.022190
5.27237 4.32479 1.38629 -0.005812 -0.046802 -0.012292
2.59669 0.43566 3.32955 0.071571 0.036141 0.002339
2.46245 1.00115 0.56377 0.022409 -0.061045 0.111974
3.67394 3.16367 9.52406 -0.136779 -0.113721 0.006838
5.21009 4.11590 7.05435 0.008937 0.022129 0.045243
6.26210 8.22852 1.80065 0.006254 -0.054329 -0.051741
5.38222 6.52554 5.84481 0.036987 0.108422 -0.152930
4.18421 0.53143 8.45241 -0.036090 0.044608 -0.030358
4.89936 1.29812 0.82039 -0.096617 0.107966 -0.056497
8.57518 7.41631 3.25389 0.010216 -0.118648 -0.124745
6.16228 2.25559 8.77453 0.030462 0.002710 0.096668
5.46700 1.48405 6.34878 0.019691 -0.003721 0.102433
0.49230 6.72368 9.13198 0.020994 -0.002160 0.133102
1.35605 1.77667 8.54685 -0.016436 0.081997 -0.201410
0.94630 8.73091 7.33033 -0.034578 -0.161976 -0.066015
8.69370 7.36813 7.58725 0.089045 -0.092293 0.001033
1.08500 7.28860 1.37314 -0.070521 -0.074231 -0.108764
7.56754 3.02403 6.62265 -0.038654 -0.042035 -0.012884
9.20996 3.03412 8.71114 0.105442 -0.109917 0.023309
7.00399 5.14197 3.25058 -0.008918 0.159506 0.052334
4.71834 8.06188 4.02474 0.041005 0.077480 0.181065
5.10106 8.88533 6.76971 0.147416 -0.008270 -0.016355
9.89492 8.79818 5.12188 0.096409 -0.017215 0.023102
3.57210 8.56149 1.75291 0.056850 0.064504 0.097581
5.48029 0.15332 3.00606 0.032090 -0.165951 0.014127
0.61984 6.20558 6.46396 -0.041441 0.187605 0.216201
10.09221 3.71380 6.23954 -0.043526 -0.092837 0.070043
9.54922 5.18064 4.08667 -0.156090 -0.023668 -0.061014
9.63274 0.93194 0.15689 0.135168 -0.001889 0.007738
6.67425 9.78827 9.47660 0.019829 -0.061366 -0.037957
8.92734 0.30299 3.14671 -0.062514 0.114537 0.028458
1.40608 3.71566 0.54474 -0.113935 -0.077424 -0.046366
9.15737 0.40923 7.51881 -0.035322 -0.017735 -0.091861
7.20474 8.94892 5.18685 -0.084105 0.033785 0.028390
7.38037 2.12869 1.46401 -0.077411 0.181901 -0.225910
8.94579 5.55131 1.19704 -0.008972 -0.027178 0.059701
8.74505 8.21869 0.38987 0.250096 0.082490 -0.072052
3.25084 0.11416 5.77005 -0.271078 -0.066613 0.083204
1.88413 4.86174 4.51987 0.059879 -0.142641 -0.030683
4.27514 4.87204 3.94898 -0.090547 -0.152123 0.144682
5.58681 2.65831 3.40401 0.148633 0.255069 -0.058798
0.82178 1.06811 5.45756 -0.072858 0.011958 0.036976
3.16652 2.70257 4.65774 -0.149119 -0.285024 0.059842
2.47240 4.17993 1.43607 -0.001869 -0.086644 -0.028411
3.12420 4.10284 4.42302 0.107811 0.240224 0.182563
9.13740 9.14010 0.15074 -0.016109 -0.113186 0.098486
2.82483 9.34737 5.75763 0.132863 -0.171196 0.012922
5.77626 2.33712 4.35233 0.026570 -0.090476 0.095762
7.22450 2.63931 0.51051 0.010517 -0.127506 -0.205806
0.40458 1.96606 5.73235 -0.047367 0.039450 0.080282
2.23699 5.03859 1.92844 -0.069406 0.102575 0.044537
6.61119 9.35626 8.46241 0.132638 0.052651 -0.011540
8.10541 0.87726 3.62601 0.018515 0.061191 0.050304
1.03521 4.48557 10.00586 0.086160 -0.051933 -0.069974
8.36017 0.96457 7.01440 -0.101440 -0.000382 -0.003384
7.63869 8.83958 6.19039 0.096630 0.027285 0.018499
9.39522 4.57125 1.04501 0.019803 -0.077853 0.022745
7.60091 0.21167 9.49482 -0.005724 -0.023781 0.047775
9.80226 0.63239 3.74018 -0.011893 0.009351 -0.018845
0.56628 3.36386 1.14130 -0.132973 0.007098 -0.026746
8.70996 9.70518 8.02160 -0.044240 0.069281 -0.004311
4.19256 5.87096 4.12230 -0.112988 -0.014264 -0.008790
6.83888 9.98509 5.15286 -0.047251 0.123069 0.037725
7.98567 5.51985 0.65465 -0.042191 0.016555 -0.006737
4.16661 8.13260 9.06741 -0.035472 -0.075108 -0.025130
7.99368 5.87208 5.69574 0.008146 -0.015308 -0.009768
2.98701 6.30114 2.60188 0.026283 0.172294 -0.014196
0.96876 9.49280 1.72316 0.138616 0.045896 0.046195
9.71482 2.68624 2.03450 -0.342816 -0.115594 0.240716
1.81681 8.15165 3.63299 -0.018901 -0.000241 -0.006129
0.87590 1.70459 2.28550 0.025586 -0.097326 0.020482
7.59644 2.95473 2.15660 -0.051037 0.073626 -0.020561
1.59028 4.91298 3.54484 -0.026554 0.198232 -0.175269
4.04263 2.40859 4.18355 0.153659 0.031328 0.130059
-----------------------------------------------------------------------------------
total drift: 0.017192 0.006351 -0.005184
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.2330570389 eV
energy without entropy= -658.2756369695 energy(sigma->0) = -658.24725035
d Force = 0.7014665E-01[ 0.130E-01, 0.127E+00] d Energy = 0.7122500E-01-0.108E-02
d Force = 0.1587622E+01[ 0.158E+01, 0.160E+01] d Ewald = 0.1586866E+01 0.756E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071225 1 .order -0.070147 -0.127267 -0.013026
(g-gl).g = 0.215E+00 g.g = 0.207E+00 gl.gl = 0.240E+00
g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho = 0.382E-03
gamma = 0.89822
trial = 0.61517
opt step = 0.68118 (harmonic = 0.68532) maximal distance =0.05670473
next E = -658.233757 (d E = -0.07193)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) :-0.9867412E-04 (-0.4294077E-01)
number of electron 385.9999805 magnetization
augmentation part 19.0150704 magnetization
free energy = -0.658233161006E+03 energy without entropy= -0.658275497945E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.7347410E-03 (-0.9052709E-03)
number of electron 385.9999805 magnetization
augmentation part 19.0148389 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
0.8837
free energy = -0.658233895747E+03 energy without entropy= -0.658276160438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.7550526E-04 (-0.2194088E-04)
number of electron 385.9999805 magnetization
augmentation part 19.0148555 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4336
1.0241 1.8431
free energy = -0.658233820242E+03 energy without entropy= -0.658276054210E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.3120735E-04 (-0.1861102E-04)
number of electron 385.9999805 magnetization
augmentation part 19.0151268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
2.1471 0.8856 0.8856
free energy = -0.658233789035E+03 energy without entropy= -0.658275980668E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 33( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3760
total energy-change (2. order) :-0.1196746E-05 (-0.4633552E-05)
number of electron 385.9999805 magnetization
augmentation part 19.0151268 magnetization
free energy = -0.658233790231E+03 energy without entropy= -0.658275956497E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8954 2 -85.5253 3 -86.4299 4 -85.9897 5 -86.2576
6 -86.0417 7 -85.8660 8 -86.2845 9 -86.5019 10 -86.5761
11 -86.5442 12 -86.2809 13 -86.7493 14 -86.0242 15 -86.0858
16 -86.3185 17 -86.5618 18 -87.0001 19 -85.6697 20 -86.4921
21 -86.3491 22 -86.8611 23 -86.9345 24 -86.5735 25 -85.7074
26 -72.5472 27 -72.6220 28 -72.6399 29 -72.2491 30 -72.3045
31 -72.5264 32 -72.9183 33 -72.5920 34 -72.6410 35 -72.7270
36 -72.5601 37 -72.4935 38 -72.7037 39 -73.0586 40 -72.5817
41 -72.6661 42 -72.5778 43 -72.6870 44 -72.6507 45 -72.9373
46 -72.9011 47 -72.6790 48 -72.8304 49 -72.6441 50 -72.2909
51 -72.6934 52 -72.6116 53 -72.7135 54 -72.8280 55 -72.5575
56 -73.0146 57 -50.0751 58 -50.1359 59 -50.5814 60 -50.2207
61 -49.9699 62 -49.5691 63 -50.0537 64 -64.7603 65 -64.6348
66 -64.3822 67 -64.3730 68 -64.7302 69 -64.6896 70 -64.3614
71 -64.9462 72 -28.8818 73 -35.6097 74 -35.8948 75 -35.9086
76 -33.9490 77 -35.4451 78 -35.6407 79 -34.4103 80 -34.4468
81 -33.7114 82 -34.4350 83 -34.2562 84 -34.1885 85 -34.4987
86 -34.0629 87 -34.0030 88 -34.4623 89 -35.0910 90 -34.3539
91 -34.1422 92 -32.6180 93 -32.6579 94 -32.6944 95 -32.7974
96 -32.4691 97 -32.4389 98 -32.8500 99 -34.2411 100 -35.7209
101 -35.0668
E-fermi : 2.6228 XC(G=0): -9.1451 alpha+bet :-10.1318
Fermi energy: 2.6228363187
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2526 2.00000
2 -17.9249 2.00000
3 -17.8550 2.00000
4 -17.7238 2.00000
5 -17.6180 2.00000
6 -17.4720 2.00000
7 -17.4170 2.00000
8 -17.3331 2.00000
9 -17.1791 2.00000
10 -17.1553 2.00000
11 -17.0532 2.00000
12 -17.0037 2.00000
13 -16.9536 2.00000
14 -16.8977 2.00000
15 -16.8134 2.00000
16 -16.7756 2.00000
17 -16.7126 2.00000
18 -16.6509 2.00000
19 -16.5984 2.00000
20 -16.5706 2.00000
21 -16.4842 2.00000
22 -16.4710 2.00000
23 -16.4497 2.00000
24 -16.4056 2.00000
25 -16.3515 2.00000
26 -16.3358 2.00000
27 -16.2661 2.00000
28 -16.2514 2.00000
29 -16.2174 2.00000
30 -16.1515 2.00000
31 -16.0709 2.00000
32 -13.9759 2.00000
33 -13.7954 2.00000
34 -13.3580 2.00000
35 -13.0769 2.00000
36 -12.8980 2.00000
37 -12.5506 2.00000
38 -12.3411 2.00000
39 -12.1929 2.00000
40 -10.0994 2.00000
41 -9.9183 2.00000
42 -9.6286 2.00000
43 -9.5009 2.00000
44 -9.3010 2.00000
45 -8.9690 2.00000
46 -8.4184 2.00000
47 -7.4664 2.00000
48 -7.3602 2.00000
49 -6.9517 2.00000
50 -6.8858 2.00000
51 -6.7656 2.00000
52 -6.5699 2.00000
53 -6.5339 2.00000
54 -6.4911 2.00000
55 -6.3855 2.00000
56 -6.1316 2.00000
57 -6.0371 2.00000
58 -5.8897 2.00000
59 -5.7464 2.00000
60 -5.5392 2.00000
61 -5.4571 2.00000
62 -5.3596 2.00000
63 -5.2633 2.00000
64 -5.1283 2.00000
65 -5.0979 2.00000
66 -4.8959 2.00000
67 -4.7757 2.00000
68 -4.7252 2.00000
69 -4.5849 2.00000
70 -4.5253 2.00000
71 -4.4869 2.00000
72 -4.4540 2.00000
73 -4.3322 2.00000
74 -4.2246 2.00000
75 -4.1454 2.00000
76 -4.0872 2.00000
77 -3.9915 2.00000
78 -3.9398 2.00000
79 -3.8724 2.00000
80 -3.8461 2.00000
81 -3.7897 2.00000
82 -3.7171 2.00000
83 -3.6878 2.00000
84 -3.5683 2.00000
85 -3.5171 2.00000
86 -3.4485 2.00000
87 -3.3643 2.00000
88 -3.3313 2.00000
89 -3.3161 2.00000
90 -3.2390 2.00000
91 -3.2074 2.00000
92 -3.1079 2.00000
93 -3.0625 2.00000
94 -3.0140 2.00000
95 -2.9230 2.00000
96 -2.8854 2.00000
97 -2.7921 2.00000
98 -2.7622 2.00000
99 -2.6862 2.00000
100 -2.6464 2.00000
101 -2.5564 2.00000
102 -2.5165 2.00000
103 -2.4267 2.00000
104 -2.3983 2.00000
105 -2.3225 2.00000
106 -2.2888 2.00000
107 -2.2055 2.00000
108 -2.1173 2.00000
109 -2.0847 2.00000
110 -2.0671 2.00000
111 -2.0088 2.00000
112 -1.9404 2.00000
113 -1.8835 2.00000
114 -1.8072 2.00000
115 -1.7959 2.00000
116 -1.7223 2.00000
117 -1.6629 2.00000
118 -1.6338 2.00000
119 -1.6123 2.00000
120 -1.5570 2.00000
121 -1.4863 2.00000
122 -1.4414 2.00000
123 -1.3966 2.00000
124 -1.3689 2.00000
125 -1.2727 2.00000
126 -1.2477 2.00000
127 -1.2200 2.00000
128 -1.1822 2.00000
129 -1.1501 2.00000
130 -1.1123 2.00000
131 -1.0817 2.00000
132 -1.0069 2.00000
133 -0.9695 2.00000
134 -0.8767 2.00000
135 -0.8524 2.00000
136 -0.8047 2.00000
137 -0.7958 2.00000
138 -0.7637 2.00000
139 -0.7326 2.00000
140 -0.6735 2.00000
141 -0.6380 2.00000
142 -0.5989 2.00000
143 -0.5652 2.00000
144 -0.5230 2.00000
145 -0.4760 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4407.78175 -4000.86026 -3714.63718 500.04531 -199.90718 191.76204
Hartree 2483.13198 2657.18235 2900.73924 46.89950 -99.50506 50.76689
E(xc) -1667.89104 -1667.65804 -1668.38265 0.51680 -0.40956 0.54565
Local -3387.07151 -3914.18701 -4455.27802 -493.88434 294.38309 -204.42089
n-local -135.92892 -121.68725 -126.93667 19.07256 -0.77086 -3.97634
augment 94.93089 91.85351 90.92315 -4.22993 -0.20735 -0.95639
Kinetic 6555.42908 6470.05553 6487.02482 -89.38064 7.22178 -30.66188
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 27.2898219 7.1699029 5.9237723 -20.9607590 0.8048590 3.0590757
in kB 41.6898334 10.9532433 9.0495674 -32.0211159 1.2295587 4.6732572
external PRESSURE = 20.5642147 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.956E+01 -.607E+02 -.436E+02 -.860E+01 0.552E+02 0.456E+02 -.106E+01 0.534E+01 -.186E+01 -.330E-03 0.262E-02 0.111E-02
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0.238E+02 -.229E+02 -.444E+02 -.238E+02 0.229E+02 0.444E+02 0.134E+00 0.334E+00 0.165E+00 -.153E-02 -.241E-02 0.111E-02
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0.319E+02 0.721E+02 -.377E+01 -.347E+02 -.787E+02 0.368E+01 0.289E+01 0.648E+01 0.112E+00 -.301E-03 0.248E-03 0.809E-04
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0.218E+02 -.648E+01 0.550E+02 -.238E+02 0.701E+01 -.619E+02 0.203E+01 -.337E+00 0.668E+01 -.491E-03 0.147E-03 0.346E-03
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-----------------------------------------------------------------------------------------------
0.441E+02 -.113E+03 -.952E+01 0.476E-12 -.206E-12 0.130E-12 -.441E+02 0.113E+03 0.951E+01 0.142E-01 -.809E-02 0.108E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83942 6.81587 9.10375 -0.188640 -0.122992 -0.109606
7.94297 5.92518 7.18778 -0.018624 0.028708 -0.021597
3.89370 4.36574 0.50427 0.142670 0.000318 -0.001966
2.33188 7.59579 2.36800 0.282296 0.000732 0.210658
7.02544 8.29097 0.33605 -0.189035 -0.077615 0.156972
5.64098 5.70788 7.24076 -0.057292 0.059289 0.026517
2.38740 1.19767 4.79246 0.238666 0.254708 -0.260348
5.59042 4.32976 3.02905 -0.094751 -0.015184 0.067067
5.40517 0.94913 9.48079 0.050099 0.052942 -0.005373
0.44456 5.01765 5.33978 -0.125598 0.019349 0.117493
4.48013 0.24201 6.85738 0.153111 -0.034088 0.304651
2.25155 2.33407 9.80499 0.052398 -0.013732 0.037807
9.90234 1.53017 8.78955 0.058022 -0.039955 0.151943
8.64030 8.83191 4.03689 -0.070462 -0.046939 -0.070221
5.81242 1.51491 2.16144 0.351332 -0.053702 -0.123227
9.92200 6.95551 0.47028 0.000250 0.041458 -0.140050
8.84466 3.82431 7.32697 0.027408 0.207528 -0.156723
6.07096 2.73507 7.22735 -0.014844 0.106238 -0.224301
1.73933 0.56763 1.95529 0.026172 0.100856 -0.171142
5.61700 8.08132 5.40902 -0.306618 -0.218146 -0.051336
0.19078 9.85442 6.30512 -0.036615 -0.058353 0.097011
4.97323 8.81923 2.60123 -0.003924 0.046796 -0.190516
0.20173 7.28168 7.62765 0.020574 -0.035150 -0.388697
8.50149 5.80807 2.99365 -0.090285 0.000700 0.148699
9.02660 1.42613 1.65453 -0.026680 -0.011775 -0.011203
6.35439 6.97266 9.76429 0.138435 -0.064564 -0.070313
3.84371 5.81515 9.93255 0.178222 0.166785 -0.021049
5.27184 4.32344 1.38718 0.002113 -0.046395 -0.005833
2.59724 0.43493 3.32971 0.070705 0.039604 0.018175
2.46350 1.00056 0.56356 0.016460 -0.062373 0.122898
3.67404 3.16290 9.52442 -0.138095 -0.111943 0.010094
5.21023 4.11597 7.05427 0.017872 0.014617 0.049888
6.26221 8.22757 1.80040 -0.000163 -0.049269 -0.050248
5.38219 6.52500 5.84397 0.041035 0.146386 -0.170021
4.18458 0.53145 8.45217 -0.040616 0.040972 -0.038871
4.90109 1.29843 0.82102 -0.107447 0.102788 -0.073499
8.57481 7.41609 3.25402 0.011869 -0.124762 -0.125912
6.16209 2.25576 8.77454 0.033789 -0.004561 0.106045
5.46698 1.48385 6.34857 0.023859 -0.003414 0.103801
0.49245 6.72325 9.13214 0.018996 -0.002084 0.155393
1.35558 1.77607 8.54794 -0.029794 0.077362 -0.222774
0.94493 8.73113 7.32979 -0.025131 -0.172015 -0.057947
8.69354 7.36793 7.58759 0.090280 -0.092687 0.001293
1.08513 7.28753 1.37415 -0.110124 -0.082819 -0.141275
7.56732 3.02445 6.62259 -0.037131 -0.050116 -0.014040
9.20928 3.03434 8.71092 0.115186 -0.127825 0.041207
7.00407 5.14198 3.25150 -0.018893 0.156595 0.046120
4.71828 8.06353 4.02452 0.042618 0.067240 0.202997
5.10085 8.88509 6.76966 0.154781 -0.016119 -0.025035
9.89414 8.79873 5.12141 0.100039 -0.020780 0.025597
3.57182 8.56271 1.75339 0.059365 0.059643 0.099053
5.48323 0.15370 3.00531 0.021366 -0.190992 0.021490
0.61976 6.20464 6.46359 -0.049754 0.228235 0.254786
10.09260 3.71361 6.24012 -0.057663 -0.110088 0.083942
9.54870 5.17973 4.08737 -0.178531 -0.011965 -0.084355
9.63232 0.93346 0.15738 0.132780 -0.011129 0.009274
6.67438 9.78850 9.47679 0.033949 -0.065992 -0.056422
8.92648 0.30295 3.14669 -0.069781 0.116330 0.026993
1.40665 3.71591 0.54409 -0.132370 -0.075919 -0.048430
9.15704 0.40925 7.51919 -0.038824 -0.023044 -0.104588
7.20464 8.94904 5.18683 -0.084179 0.034015 0.023293
7.38111 2.13146 1.46306 -0.096857 0.170723 -0.237033
8.94541 5.55112 1.19723 -0.015458 -0.035368 0.064258
8.74497 8.21787 0.39022 0.265670 0.111644 -0.080025
3.25074 0.11415 5.77081 -0.304917 -0.073691 0.057477
1.88284 4.86137 4.51908 0.068088 -0.151744 -0.038993
4.27457 4.87216 3.94930 -0.100679 -0.221299 0.139550
5.58941 2.65734 3.40560 0.122875 0.317389 -0.089135
0.82083 1.06742 5.45663 -0.076981 0.019813 0.040490
3.16618 2.70297 4.65975 -0.149836 -0.349794 0.056223
2.47178 4.18079 1.43565 0.013572 -0.094595 -0.032268
3.12264 4.10187 4.42348 0.126500 0.294544 0.160816
9.13704 9.14017 0.15098 -0.021862 -0.138457 0.104962
2.82521 9.34690 5.75605 0.138621 -0.167181 0.017082
5.77965 2.33802 4.35312 0.031719 -0.110109 0.138329
7.22530 2.64064 0.50881 0.009196 -0.140102 -0.212162
0.40535 1.96571 5.73280 -0.052155 0.047366 0.081525
2.23648 5.03977 1.92691 -0.072238 0.109627 0.049477
6.61304 9.35679 8.46174 0.129855 0.058474 0.005101
8.10526 0.87755 3.62750 0.024791 0.059276 0.045305
1.03559 4.48540 10.00455 0.088644 -0.055637 -0.067693
8.36005 0.96415 7.01411 -0.104536 0.004020 -0.002871
7.63813 8.83932 6.19018 0.102204 0.027378 0.027122
9.39464 4.57117 1.04534 0.024530 -0.085554 0.022013
7.60120 0.21227 9.49559 -0.014710 -0.027743 0.050361
9.80238 0.63201 3.73859 -0.009357 0.008942 -0.012773
0.56675 3.36468 1.14063 -0.138596 0.004143 -0.026278
8.70918 9.70477 8.02096 -0.041067 0.070577 -0.002428
4.19134 5.86994 4.12286 -0.113677 0.025191 -0.002618
6.83849 9.98492 5.15266 -0.047638 0.129133 0.038293
7.98481 5.51892 0.65577 -0.041511 0.020199 -0.010609
4.16611 8.13263 9.06675 -0.038464 -0.069121 -0.023518
7.99348 5.87180 5.69627 0.009026 -0.015320 -0.010842
2.98723 6.30053 2.60233 0.021076 0.191310 -0.018397
0.96873 9.49169 1.72010 0.144662 0.054866 0.055480
9.71683 2.68538 2.03624 -0.345064 -0.113644 0.243608
1.81677 8.15142 3.63341 -0.017283 -0.001837 -0.013432
0.87728 1.70441 2.28557 0.030317 -0.109666 0.018488
7.59591 2.96022 2.15144 -0.042880 0.083252 0.005315
1.58915 4.91573 3.54395 -0.018027 0.196753 -0.161166
4.04337 2.40862 4.18720 0.147597 0.034530 0.136727
-----------------------------------------------------------------------------------
total drift: 0.017629 0.004314 -0.006528
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.2337902314 eV
energy without entropy= -658.2759564974 energy(sigma->0) = -658.24784565
d Force = 0.7417341E-03[ 0.859E-04, 0.140E-02] d Energy = 0.7331926E-03 0.854E-05
d Force = 0.1689233E+00[ 0.169E+00, 0.169E+00] d Ewald = 0.1689227E+00 0.608E-06
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1769678E-01 (-0.3870892E+01)
number of electron 385.9999763 magnetization
augmentation part 19.0142109 magnetization
free energy = -0.658251485812E+03 energy without entropy= -0.658296328863E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.6478007E-01 (-0.7932968E-01)
number of electron 385.9999764 magnetization
augmentation part 19.0208099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8802
0.8802
free energy = -0.658316265885E+03 energy without entropy= -0.658363073220E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.6789972E-02 (-0.1792016E-02)
number of electron 385.9999763 magnetization
augmentation part 19.0172071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
1.0095 1.8937
free energy = -0.658309475913E+03 energy without entropy= -0.658358151591E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.3101245E-02 (-0.1512544E-02)
number of electron 385.9999764 magnetization
augmentation part 19.0166187 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3108
2.1511 0.8906 0.8906
free energy = -0.658306374667E+03 energy without entropy= -0.658358996622E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.1108508E-03 (-0.4886097E-03)
number of electron 385.9999764 magnetization
augmentation part 19.0165981 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
2.2581 0.8507 0.8507 0.7806
free energy = -0.658306263817E+03 energy without entropy= -0.658361217225E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.3579509E-03 (-0.9503799E-04)
number of electron 385.9999763 magnetization
augmentation part 19.0163317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2140
2.3182 1.0009 1.0009 0.8748 0.8748
free energy = -0.658305905866E+03 energy without entropy= -0.658362222551E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5816
total energy-change (2. order) : 0.5036426E-03 (-0.5863993E-05)
number of electron 385.9999763 magnetization
augmentation part 19.0163990 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3615
2.5994 1.7826 1.1363 0.8784 0.8863 0.8863
free energy = -0.658305402223E+03 energy without entropy= -0.658363306809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5840
total energy-change (2. order) : 0.5244685E-03 (-0.9865620E-04)
number of electron 385.9999763 magnetization
augmentation part 19.0156112 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
2.4891 1.6583 1.0930 0.9648 0.9648 0.6683 0.6683
free energy = -0.658304877755E+03 energy without entropy= -0.658362475458E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.2454046E-04 (-0.9761827E-04)
number of electron 385.9999763 magnetization
augmentation part 19.0163087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1746
2.3998 1.9537 1.1107 1.1107 0.9244 0.6494 0.6494 0.5990
free energy = -0.658304853214E+03 energy without entropy= -0.658363257803E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.3464999E-04 (-0.1646736E-04)
number of electron 385.9999763 magnetization
augmentation part 19.0163160 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2274
2.6550 1.7786 1.3215 1.3215 0.9920 0.7942 0.7942 0.6947 0.6947
free energy = -0.658304818564E+03 energy without entropy= -0.658363124672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3280
total energy-change (2. order) : 0.2185308E-04 (-0.2688036E-05)
number of electron 385.9999763 magnetization
augmentation part 19.0161928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3107
2.4228 2.1939 2.1939 1.1676 1.1676 1.0412 0.7135 0.7135 0.8003 0.6928
free energy = -0.658304796711E+03 energy without entropy= -0.658363001741E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 34( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3848
total energy-change (2. order) :-0.1737979E-05 (-0.3454745E-05)
number of electron 385.9999763 magnetization
augmentation part 19.0161928 magnetization
free energy = -0.658304798449E+03 energy without entropy= -0.658363019984E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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96 -32.4914 97 -32.4462 98 -32.8108 99 -34.2443 100 -35.6640
101 -35.0367
E-fermi : 2.5599 XC(G=0): -9.1461 alpha+bet :-10.1318
Fermi energy: 2.5599362663
k-point 1 : 0.0000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4417.14044 -3993.91147 -3715.86368 493.09319 -200.66600 194.83985
Hartree 2481.59912 2653.63669 2903.37253 42.58389 -99.44194 54.05345
E(xc) -1667.78789 -1667.57127 -1668.26168 0.47817 -0.41457 0.58678
Local -3377.09563 -3915.56708 -4457.74969 -483.06075 294.81404 -211.42372
n-local -136.72204 -120.96865 -127.30075 19.29092 -0.69998 -4.31891
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Kinetic 6556.01138 6467.43180 6487.26374 -88.43281 7.59212 -30.83754
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.3578217 7.3205496 4.9029138 -20.2669143 0.9813604 1.9460875
in kB 40.2660450 11.1833816 7.4900327 -30.9611504 1.4991946 2.9729789
external PRESSURE = 19.6464864 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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electron-ion (+dipol) ewald-force non-local-force convergence-correction
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-----------------------------------------------------------------------------------------------
0.447E+02 -.112E+03 -.911E+01 0.163E-12 0.121E-12 0.112E-12 -.447E+02 0.112E+03 0.909E+01 -.663E-02 0.112E-01 0.101E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83432 6.81846 9.09394 0.060264 -0.004597 -0.045062
7.93861 5.92368 7.19104 0.006836 0.141373 -0.005353
3.89846 4.36156 0.50757 -0.024557 0.031509 -0.234451
2.33665 7.59669 2.37039 0.057190 0.032956 0.133846
7.02213 8.28681 0.33728 0.117127 -0.053595 -0.038075
5.63639 5.71463 7.23722 -0.050257 -0.094378 -0.144868
2.38513 1.19777 4.78897 -0.003879 -0.252666 0.136954
5.58829 4.32774 3.03844 0.042116 0.034539 0.063507
5.40606 0.95044 9.47863 0.041216 0.033489 0.111638
0.43472 5.01191 5.34613 0.060030 0.063835 -0.094019
4.48611 0.23804 6.86136 -0.336504 -0.084470 -0.169287
2.25094 2.32945 9.80682 -0.030714 -0.176834 -0.005295
9.89712 1.52842 8.79338 0.085295 -0.015500 0.025411
8.63158 8.82945 4.03377 0.071963 -0.001329 -0.012828
5.83226 1.52313 2.16334 0.216381 -0.091004 -0.192568
9.91828 6.94749 0.47215 0.115402 0.122238 -0.155158
8.84239 3.82901 7.32692 0.003522 -0.032228 -0.013925
6.07216 2.73328 7.22389 -0.095480 0.123025 -0.007388
1.74678 0.55848 1.94972 -0.006439 0.067891 0.092584
5.61224 8.07906 5.40242 -0.090023 0.047292 0.188606
0.18287 9.85422 6.30451 0.083955 0.096329 -0.035459
4.97840 8.82474 2.59655 0.032106 0.030964 -0.036100
0.20081 7.27894 7.62325 0.012083 0.002795 0.044313
8.49581 5.80403 2.99775 0.054909 0.056642 0.077110
9.02154 1.43310 1.66254 -0.055388 -0.033515 -0.139454
6.35381 6.97190 9.75752 0.038903 -0.068669 -0.135842
3.85916 5.81495 9.92809 0.015103 -0.178778 0.174746
5.26738 4.31032 1.39466 0.092250 0.007642 0.118889
2.60414 0.42989 3.33164 -0.003341 0.039227 -0.204394
2.47307 0.99357 0.56550 0.056632 0.074341 -0.067060
3.67072 3.15288 9.52779 0.008274 0.086667 0.064702
5.21204 4.11702 7.05507 0.018868 0.098426 0.056852
6.26320 8.21790 1.79675 -0.137010 -0.048528 0.093573
5.38322 6.52477 5.83156 0.023404 -0.038861 -0.036001
4.18650 0.53278 8.44889 -0.015926 0.050550 0.168314
4.91274 1.30423 0.82425 -0.083043 0.054460 -0.047521
8.57204 7.41049 3.25141 0.014335 0.024036 -0.052778
6.16147 2.25707 8.77781 0.054313 0.083056 -0.098659
5.46750 1.48199 6.34990 0.078304 0.024951 0.078356
0.49430 6.71948 9.13827 -0.009539 0.040779 -0.143071
1.35056 1.77330 8.55061 0.024339 0.084401 -0.163536
0.93236 8.72786 7.32332 0.075181 -0.188615 0.036399
8.69497 7.36343 7.59061 -0.014733 -0.128827 -0.015684
1.08289 7.27573 1.37852 0.069671 -0.067405 0.000447
7.56431 3.02654 6.62164 0.090388 -0.004692 -0.040670
9.20695 3.03234 8.71034 0.054758 -0.006387 -0.032984
7.00423 5.14679 3.26083 -0.368866 0.027927 0.016820
4.71906 8.07979 4.02872 -0.106832 0.032859 -0.152495
5.10367 8.88253 6.76845 0.196804 -0.124545 0.002170
9.89042 8.80290 5.11808 -0.037682 -0.144033 -0.101050
3.57125 8.57502 1.76054 0.038665 -0.024481 0.021221
5.50924 0.15118 2.99949 0.055398 -0.042940 -0.047453
0.61752 6.20350 6.46809 0.000827 0.003536 0.030670
10.09418 3.70862 6.24769 -0.059907 -0.045029 0.064704
9.53879 5.17148 4.09090 -0.099001 -0.015032 0.029263
9.63269 0.94623 0.16194 0.076662 -0.084000 0.167380
6.67652 9.78847 9.47675 0.097218 -0.057922 -0.073642
8.91698 0.30615 3.14740 -0.102677 0.027291 -0.047006
1.40758 3.71582 0.53704 -0.142922 -0.067185 0.003146
9.15308 0.40871 7.51930 -0.092079 -0.013421 -0.055709
7.20121 8.95107 5.18732 -0.124511 -0.009911 0.000489
7.38459 2.16056 1.44768 0.001736 0.047225 -0.130239
8.94160 5.54839 1.20085 -0.099218 -0.122050 0.073483
8.75238 8.21419 0.39082 -0.166558 0.016324 -0.026218
3.24068 0.11186 5.77912 0.027773 0.031640 0.174581
1.87377 4.85356 4.51109 -0.274602 -0.016479 -0.152645
4.26660 4.86649 3.95633 -0.038488 -0.280161 0.099425
5.61563 2.65860 3.41659 0.007801 0.277109 -0.023907
0.81029 1.06207 5.44979 -0.000480 0.164711 -0.025747
3.15869 2.69583 4.67879 0.274699 0.214584 -0.158503
2.46683 4.18529 1.43105 0.045837 0.112875 0.005380
3.11309 4.10247 4.43236 0.112675 -0.114320 0.079084
9.13328 9.13655 0.15621 0.091771 0.008827 0.052095
2.83268 9.33780 5.74289 0.134069 -0.134104 0.030396
5.80976 2.34244 4.36417 0.009346 -0.129422 0.132808
7.23246 2.64786 0.48769 -0.029588 -0.152996 -0.391207
0.41049 1.96414 5.73916 -0.046211 -0.032003 0.058380
2.22990 5.05332 1.91523 -0.039851 -0.051064 -0.032569
6.63296 9.36312 8.45610 0.096633 0.060963 0.073159
8.10470 0.88181 3.64167 0.033968 0.075344 0.035993
1.04153 4.48220 9.99120 0.076603 -0.057318 -0.063921
8.35588 0.96067 7.01146 -0.094822 0.027004 0.006409
7.63642 8.83790 6.18924 0.099610 0.033018 0.024402
9.39032 4.56792 1.04890 0.023516 -0.082792 0.018043
7.60328 0.21668 9.50376 -0.070111 -0.064196 0.076139
9.80310 0.62903 3.72449 0.009771 0.009114 0.058386
0.56660 3.37189 1.13413 -0.203027 -0.016219 0.000395
8.70128 9.70342 8.01537 -0.028427 0.062222 0.020773
4.17736 5.86192 4.12769 -0.087121 0.131568 0.006506
6.83369 9.98732 5.15210 -0.029848 0.088132 0.044101
7.97618 5.51148 0.66508 0.010521 0.034387 -0.013035
4.16058 8.13081 9.06030 -0.069611 -0.012120 -0.023505
7.99197 5.86893 5.70052 0.005242 -0.016962 -0.028046
2.98978 6.30100 2.60565 0.063213 0.189952 -0.033005
0.97279 9.48380 1.69542 0.174624 0.098664 0.121211
9.72369 2.67453 2.05863 -0.270223 -0.008804 0.262497
1.81590 8.14933 3.63666 -0.000065 -0.014479 -0.039586
0.89014 1.69960 2.28673 0.012031 -0.132857 0.001861
7.59003 3.01012 2.10715 -0.000830 0.106486 0.116612
1.57886 4.94539 3.53135 0.121975 0.147099 0.179564
4.05422 2.40986 4.22283 -0.033714 0.055449 0.233184
-----------------------------------------------------------------------------------
total drift: 0.015555 0.003477 -0.004749
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.3047984492 eV
energy without entropy= -658.3630199843 energy(sigma->0) = -658.32420563
d Force = 0.7136386E-01[ 0.239E-01, 0.119E+00] d Energy = 0.7100822E-01 0.356E-03
d Force = 0.3636330E+01[ 0.367E+01, 0.360E+01] d Ewald = 0.3636368E+01-0.387E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.071008 1 .order -0.071364 -0.118794 -0.023934
(g-gl).g = 0.187E+00 g.g = 0.188E+00 gl.gl = 0.207E+00
g(Force) = 0.188E+00 g(Stress)= 0.000E+00 ortho = 0.130E-02
gamma = 0.90565
trial = 0.62837
opt step = 0.79154 (harmonic = 0.78692) maximal distance =0.06285399
next E = -658.307900 (d E = -0.07411)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.5400320E-03 (-0.2610812E+00)
number of electron 385.9999758 magnetization
augmentation part 19.0156521 magnetization
free energy = -0.658304256679E+03 energy without entropy= -0.658362065912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.4383058E-02 (-0.5325595E-02)
number of electron 385.9999758 magnetization
augmentation part 19.0164247 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
0.8837
free energy = -0.658308639737E+03 energy without entropy= -0.658366728110E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) : 0.4423375E-03 (-0.1166824E-03)
number of electron 385.9999758 magnetization
augmentation part 19.0160584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4438
0.9999 1.8878
free energy = -0.658308197400E+03 energy without entropy= -0.658366069960E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1556115E-03 (-0.9722928E-04)
number of electron 385.9999758 magnetization
augmentation part 19.0165677 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2954
2.1554 0.9324 0.7983
free energy = -0.658308041788E+03 energy without entropy= -0.658366018249E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.1039761E-04 (-0.2317996E-04)
number of electron 385.9999758 magnetization
augmentation part 19.0163499 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2059
2.2720 0.9071 0.9071 0.7375
free energy = -0.658308052186E+03 energy without entropy= -0.658365910572E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 35( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4120
total energy-change (2. order) : 0.3587433E-05 (-0.5395876E-05)
number of electron 385.9999758 magnetization
augmentation part 19.0163499 magnetization
free energy = -0.658308048599E+03 energy without entropy= -0.658365951231E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9261 2 -85.5533 3 -86.5212 4 -86.0486 5 -86.2729
6 -86.0957 7 -85.7601 8 -86.3815 9 -86.4885 10 -86.6410
11 -86.4742 12 -86.2773 13 -86.6978 14 -86.0110 15 -86.1275
16 -86.2688 17 -86.5828 18 -87.0001 19 -85.6615 20 -86.4528
21 -86.2364 22 -86.9230 23 -86.9042 24 -86.5458 25 -85.6967
26 -72.5445 27 -72.6841 28 -72.7317 29 -72.1966 30 -72.3133
31 -72.5417 32 -72.9131 33 -72.6557 34 -72.6840 35 -72.7211
36 -72.5211 37 -72.4902 38 -72.6810 39 -73.0597 40 -72.5134
41 -72.6210 42 -72.5294 43 -72.6816 44 -72.6124 45 -72.9485
46 -72.8587 47 -72.7207 48 -72.8633 49 -72.6088 50 -72.2094
51 -72.7589 52 -72.6312 53 -72.7662 54 -72.8822 55 -72.5677
56 -72.9831 57 -50.0843 58 -50.1144 59 -50.6126 60 -50.1707
61 -49.9424 62 -49.5551 63 -50.0551 64 -64.7257 65 -64.4011
66 -64.4275 67 -64.4798 68 -64.7748 69 -64.4957 70 -64.3939
71 -65.0260 72 -28.9324 73 -35.6387 74 -35.7032 75 -35.9391
76 -33.9738 77 -35.2970 78 -35.6351 79 -34.3842 80 -34.4392
81 -33.7480 82 -34.3929 83 -34.2308 84 -34.1942 85 -34.4700
86 -34.0270 87 -34.0347 88 -34.4218 89 -35.2155 90 -34.3212
91 -34.1397 92 -32.6828 93 -32.6946 94 -32.7789 95 -32.7862
96 -32.4921 97 -32.4481 98 -32.8008 99 -34.2420 100 -35.6393
101 -35.0272
E-fermi : 2.5586 XC(G=0): -9.1464 alpha+bet :-10.1318
Fermi energy: 2.5586487111
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2521 2.00000
2 -17.9605 2.00000
3 -17.8649 2.00000
4 -17.7145 2.00000
5 -17.6301 2.00000
6 -17.4794 2.00000
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61 -5.4560 2.00000
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63 -5.2815 2.00000
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65 -5.1106 2.00000
66 -4.8935 2.00000
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70 -4.5165 2.00000
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96 -2.8772 2.00000
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98 -2.7526 2.00000
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103 -2.4241 2.00000
104 -2.3954 2.00000
105 -2.3123 2.00000
106 -2.2637 2.00000
107 -2.2065 2.00000
108 -2.1125 2.00000
109 -2.0943 2.00000
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111 -2.0029 2.00000
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114 -1.8069 2.00000
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128 -1.1727 2.00000
129 -1.1498 2.00000
130 -1.1271 2.00000
131 -1.0873 2.00000
132 -1.0029 2.00000
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153 -0.2072 2.00000
154 -0.1796 2.00000
155 -0.1547 2.00000
156 -0.0867 2.00000
157 -0.0699 2.00000
158 -0.0464 2.00000
159 -0.0268 2.00000
160 0.0540 2.00000
161 0.0865 2.00000
162 0.1172 2.00000
163 0.1495 2.00000
164 0.1925 2.00000
165 0.2493 2.00000
166 0.2965 2.00000
167 0.3469 2.00000
168 0.3685 2.00000
169 0.4015 2.00000
170 0.4597 2.00000
171 0.5152 2.00000
172 0.5801 2.00000
173 0.6534 2.00000
174 0.6606 2.00000
175 0.7831 2.00000
176 0.7864 2.00000
177 0.8119 2.00000
178 0.8244 2.00000
179 0.9683 2.00000
180 1.0091 2.00000
181 1.0874 2.00000
182 1.2694 2.00000
183 1.3158 2.00000
184 1.3955 2.00000
185 1.4851 2.00000
186 1.6767 2.00000
187 1.7108 2.00000
188 1.9443 2.00012
189 2.1887 2.02518
190 2.2798 2.06396
191 2.3443 2.06215
192 2.3832 2.01450
193 2.4468 1.80199
194 6.3178 -0.00000
195 6.6975 -0.00000
196 7.0070 -0.00000
197 7.1452 -0.00000
198 7.3408 -0.00000
199 7.6670 -0.00000
200 7.7544 -0.00000
201 7.8669 -0.00000
202 7.9008 0.00000
203 8.0412 0.00000
204 8.1226 0.00000
205 8.1959 0.00000
206 8.2832 0.00000
207 8.3751 0.00000
208 8.4332 0.00000
209 8.5418 0.00000
210 8.6171 0.00000
211 8.6346 0.00000
212 8.7485 0.00000
213 8.8387 0.00000
214 8.9172 0.00000
215 8.9862 0.00000
216 9.0010 0.00000
217 9.1384 0.00000
218 9.1721 0.00000
219 9.2357 0.00000
220 9.2909 0.00000
221 9.3590 0.00000
222 9.4005 0.00000
223 9.4686 0.00000
224 9.5275 0.00000
225 9.5705 0.00000
226 9.6203 0.00000
227 9.7022 0.00000
228 9.7711 0.00000
229 9.8404 0.00000
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240 10.3998 0.00000
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242 10.4997 0.00000
243 10.5522 0.00000
244 10.5977 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2416 2.00000
2 -17.9755 2.00000
3 -17.8796 2.00000
4 -17.7335 2.00000
5 -17.5931 2.00000
6 -17.4541 2.00000
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12 -16.9868 2.00000
13 -16.9510 2.00000
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16 -16.7953 2.00000
17 -16.6846 2.00000
18 -16.6404 2.00000
19 -16.6013 2.00000
20 -16.5810 2.00000
21 -16.4943 2.00000
22 -16.4696 2.00000
23 -16.4330 2.00000
24 -16.4166 2.00000
25 -16.3791 2.00000
26 -16.3720 2.00000
27 -16.2850 2.00000
28 -16.2319 2.00000
29 -16.1936 2.00000
30 -16.1684 2.00000
31 -16.0214 2.00000
32 -14.0063 2.00000
33 -13.7876 2.00000
34 -13.1833 2.00000
35 -13.0891 2.00000
36 -12.8673 2.00000
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38 -12.3186 2.00000
39 -12.2641 2.00000
40 -10.0720 2.00000
41 -9.8907 2.00000
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43 -9.4848 2.00000
44 -9.2750 2.00000
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46 -8.4275 2.00000
47 -7.4516 2.00000
48 -7.3067 2.00000
49 -7.0853 2.00000
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51 -6.7613 2.00000
52 -6.6462 2.00000
53 -6.4737 2.00000
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59 -5.7386 2.00000
60 -5.5838 2.00000
61 -5.4427 2.00000
62 -5.3736 2.00000
63 -5.3026 2.00000
64 -5.0885 2.00000
65 -4.9638 2.00000
66 -4.9072 2.00000
67 -4.8058 2.00000
68 -4.7950 2.00000
69 -4.5988 2.00000
70 -4.5564 2.00000
71 -4.4951 2.00000
72 -4.4134 2.00000
73 -4.3017 2.00000
74 -4.1692 2.00000
75 -4.1263 2.00000
76 -4.0505 2.00000
77 -4.0397 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.718 26.117 -0.005 0.009 0.003 -0.009 0.018 0.006
26.117 36.445 -0.007 0.013 0.005 -0.013 0.025 0.009
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0.006 0.009 0.004 0.000 7.868 0.008 0.000 14.677
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 492.47108 492.47108 492.47108
Ewald -4419.58760 -3992.12800 -3716.15657 491.22945 -200.86629 195.64974
Hartree 2480.92281 2653.05222 2903.88733 41.48680 -99.48582 54.91856
E(xc) -1667.75832 -1667.54492 -1668.22765 0.46876 -0.41711 0.59895
Local -3374.13383 -3916.36569 -4458.21267 -480.22181 295.00588 -213.17921
n-local -136.86209 -120.75840 -127.35857 19.31769 -0.65119 -4.43394
augment 95.04243 91.78678 90.98570 -4.21332 -0.20492 -0.95205
Kinetic 6556.03845 6466.84944 6487.29786 -88.11930 7.60427 -30.91399
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 26.1329265 7.3625139 4.6865037 -20.0517175 0.9848241 1.6880605
in kB 39.9224795 11.2474893 7.1594296 -30.6324008 1.5044859 2.5787989
external PRESSURE = 19.4431328 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.448E+02 -.112E+03 -.892E+01 0.163E-12 0.332E-12 -.444E-13 -.448E+02 0.112E+03 0.889E+01 0.626E-02 -.168E-01 0.246E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83300 6.81914 9.09139 0.120242 0.013379 -0.042673
7.93748 5.92329 7.19189 0.001285 0.160306 -0.000659
3.89969 4.36047 0.50843 -0.082802 0.048346 -0.286205
2.33788 7.59692 2.37101 0.000546 0.033651 0.113098
7.02127 8.28574 0.33760 0.191500 -0.054759 -0.092444
5.63520 5.71638 7.23630 -0.041393 -0.124315 -0.175118
2.38454 1.19779 4.78806 -0.037527 -0.340262 0.181317
5.58773 4.32722 3.04088 0.062478 0.054904 0.069115
5.40629 0.95078 9.47807 0.042317 0.033147 0.148235
0.43217 5.01041 5.34778 0.114014 0.076533 -0.155108
4.48766 0.23700 6.86239 -0.413843 -0.089451 -0.246380
2.25078 2.32825 9.80730 -0.050430 -0.206645 -0.006337
9.89576 1.52797 8.79438 0.091007 -0.000895 0.000051
8.62932 8.82881 4.03296 0.100976 0.000923 -0.002684
5.83742 1.52527 2.16384 0.181932 -0.093906 -0.212628
9.91732 6.94541 0.47263 0.147395 0.139348 -0.158495
8.84180 3.83023 7.32690 -0.004669 -0.079919 0.022958
6.07247 2.73282 7.22299 -0.117400 0.144785 0.049635
1.74872 0.55610 1.94828 -0.017957 0.061701 0.148709
5.61101 8.07847 5.40071 -0.026110 0.090006 0.250620
0.18082 9.85417 6.30435 0.090529 0.093027 -0.045523
4.97974 8.82617 2.59533 0.042923 0.023654 -0.002260
0.20057 7.27822 7.62210 0.001411 0.000947 0.157582
8.49433 5.80299 2.99881 0.092155 0.064860 0.058800
9.02022 1.43490 1.66462 -0.062802 -0.023259 -0.177261
6.35365 6.97171 9.75576 0.019410 -0.063103 -0.148112
3.86317 5.81490 9.92693 -0.024071 -0.264843 0.229632
5.26622 4.30691 1.39660 0.119482 0.019419 0.151701
2.60593 0.42859 3.33214 -0.022413 0.036341 -0.239472
2.47555 0.99176 0.56601 0.067249 0.104727 -0.115487
3.66986 3.15028 9.52866 0.045832 0.130842 0.074169
5.21251 4.11730 7.05528 0.019612 0.107540 0.057601
6.26346 8.21539 1.79580 -0.173646 -0.045224 0.134638
5.38348 6.52472 5.82834 0.018781 -0.072886 -0.010315
4.18700 0.53313 8.44804 -0.017745 0.049983 0.208612
4.91577 1.30574 0.82508 -0.075547 0.038930 -0.043118
8.57132 7.40904 3.25073 0.016160 0.070726 -0.031053
6.16131 2.25741 8.77866 0.059003 0.101171 -0.151565
5.46764 1.48150 6.35025 0.083038 0.018458 0.067526
0.49477 6.71850 9.13987 -0.016352 0.054958 -0.219933
1.34926 1.77258 8.55130 0.036380 0.080086 -0.156165
0.92910 8.72701 7.32164 0.106169 -0.179726 0.053649
8.69535 7.36226 7.59140 -0.033810 -0.129751 -0.020076
1.08231 7.27266 1.37966 0.113927 -0.059926 0.036511
7.56353 3.02708 6.62139 0.123144 0.001051 -0.049031
9.20635 3.03181 8.71019 0.040958 0.017250 -0.051116
7.00427 5.14803 3.26326 -0.455283 -0.004126 0.009111
4.71927 8.08402 4.02982 -0.148821 0.031398 -0.244224
5.10440 8.88186 6.76814 0.194558 -0.135503 0.002488
9.88946 8.80398 5.11722 -0.065226 -0.164505 -0.129565
3.57109 8.57822 1.76240 0.034318 -0.042434 0.003710
5.51600 0.15053 2.99798 0.062604 -0.006992 -0.062167
0.61694 6.20320 6.46925 0.014713 -0.051060 -0.026378
10.09459 3.70733 6.24965 -0.056782 -0.041941 0.058084
9.53621 5.16934 4.09181 -0.080136 -0.014508 0.057227
9.63278 0.94954 0.16313 0.062653 -0.104692 0.206757
6.67708 9.78846 9.47673 0.113526 -0.055054 -0.081113
8.91451 0.30698 3.14758 -0.110065 0.005121 -0.058309
1.40782 3.71579 0.53521 -0.152085 -0.062649 0.013050
9.15205 0.40857 7.51933 -0.101652 -0.010272 -0.048482
7.20032 8.95160 5.18745 -0.134688 -0.018248 -0.005027
7.38549 2.16812 1.44369 0.026965 0.012389 -0.096933
8.94061 5.54769 1.20179 -0.121408 -0.143329 0.075625
8.75430 8.21324 0.39098 -0.276347 -0.005741 -0.011891
3.23807 0.11127 5.78127 0.072501 0.046922 0.197323
1.87141 4.85153 4.50901 -0.368236 0.023027 -0.181775
4.26454 4.86502 3.95815 -0.018535 -0.301570 0.086170
5.62243 2.65893 3.41945 -0.020449 0.261717 -0.008936
0.80755 1.06068 5.44802 0.033133 0.200658 -0.040746
3.15674 2.69398 4.68374 0.375766 0.336212 -0.203083
2.46555 4.18646 1.42985 0.065258 0.160959 0.019176
3.11061 4.10262 4.43467 0.115976 -0.204900 0.050915
9.13230 9.13561 0.15757 0.121008 0.047378 0.038540
2.83462 9.33543 5.73947 0.132491 -0.129443 0.033566
5.81759 2.34359 4.36703 0.004127 -0.133026 0.130776
7.23433 2.64974 0.48220 -0.039653 -0.157804 -0.437280
0.41182 1.96374 5.74081 -0.047190 -0.039559 0.056427
2.22818 5.05684 1.91220 -0.030185 -0.095678 -0.058036
6.63813 9.36477 8.45464 0.087982 0.061682 0.092840
8.10456 0.88292 3.64535 0.036629 0.078824 0.033247
1.04308 4.48137 9.98773 0.073667 -0.059417 -0.064019
8.35479 0.95977 7.01078 -0.092978 0.034450 0.008508
7.63598 8.83753 6.18900 0.098930 0.033856 0.024459
9.38920 4.56708 1.04982 0.024095 -0.081756 0.017010
7.60382 0.21782 9.50588 -0.085195 -0.073192 0.082639
9.80329 0.62826 3.72082 0.014823 0.008665 0.072761
0.56656 3.37376 1.13244 -0.216074 -0.022094 0.003964
8.69922 9.70307 8.01392 -0.024069 0.058584 0.026104
4.17373 5.85984 4.12894 -0.080792 0.155401 0.007288
6.83244 9.98794 5.15196 -0.024448 0.078646 0.045430
7.97394 5.50955 0.66749 0.024012 0.038416 -0.013684
4.15914 8.13034 9.05863 -0.077300 0.004166 -0.021193
7.99158 5.86818 5.70162 0.006948 -0.017696 -0.032600
2.99044 6.30112 2.60651 0.073504 0.191221 -0.035719
0.97385 9.48176 1.68901 0.182730 0.110024 0.139414
9.72548 2.67171 2.06444 -0.254285 0.013434 0.268714
1.81567 8.14879 3.63751 0.004017 -0.016256 -0.046381
0.89348 1.69835 2.28703 0.008668 -0.140755 -0.001746
7.58851 3.02308 2.09565 0.009801 0.108542 0.142734
1.57619 4.95310 3.52808 0.160441 0.128849 0.273039
4.05704 2.41018 4.23208 -0.085301 0.061532 0.257248
-----------------------------------------------------------------------------------
total drift: 0.017529 0.000602 -0.002556
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.3080485985 eV
energy without entropy= -658.3659512314 energy(sigma->0) = -658.32734948
d Force = 0.3220485E-02[ 0.226E-03, 0.621E-02] d Energy = 0.3250149E-02-0.297E-04
d Force = 0.9565166E+00[ 0.959E+00, 0.954E+00] d Ewald = 0.9565212E+00-0.460E-05
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2407026E-01 (-0.3061225E+01)
number of electron 385.9999776 magnetization
augmentation part 19.0143737 magnetization
free energy = -0.658332122450E+03 energy without entropy= -0.658389253428E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.5047366E-01 (-0.6151156E-01)
number of electron 385.9999775 magnetization
augmentation part 19.0229035 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8733
0.8733
free energy = -0.658382596111E+03 energy without entropy= -0.658440477644E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.5121112E-02 (-0.1336926E-02)
number of electron 385.9999775 magnetization
augmentation part 19.0186958 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4077
0.9909 1.8246
free energy = -0.658377474999E+03 energy without entropy= -0.658434950682E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1944941E-02 (-0.1009316E-02)
number of electron 385.9999776 magnetization
augmentation part 19.0177996 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2907
2.1721 0.9515 0.7486
free energy = -0.658375530058E+03 energy without entropy= -0.658433246874E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.1255378E-03 (-0.2898894E-03)
number of electron 385.9999776 magnetization
augmentation part 19.0174938 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2046
2.2755 0.9237 0.9237 0.6953
free energy = -0.658375655596E+03 energy without entropy= -0.658433109694E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4520
total energy-change (2. order) : 0.5240335E-04 (-0.6256535E-04)
number of electron 385.9999775 magnetization
augmentation part 19.0175057 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2086
2.3796 1.0935 1.0935 0.7381 0.7381
free energy = -0.658375603192E+03 energy without entropy= -0.658433048900E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1238201E-04 (-0.1022011E-04)
number of electron 385.9999775 magnetization
augmentation part 19.0175535 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.5273 1.3519 1.3519 0.7087 0.8673 0.8673
free energy = -0.658375590810E+03 energy without entropy= -0.658432980985E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) : 0.1148587E-04 (-0.1862770E-05)
number of electron 385.9999775 magnetization
augmentation part 19.0176080 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2865
2.5958 1.7954 1.0110 1.0110 1.0983 0.7469 0.7469
free energy = -0.658375579325E+03 energy without entropy= -0.658432856703E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 36( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.2489920E-05 (-0.2316405E-05)
number of electron 385.9999775 magnetization
augmentation part 19.0176080 magnetization
free energy = -0.658375576835E+03 energy without entropy= -0.658432790938E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9375 2 -85.5295 3 -86.4989 4 -86.0739 5 -86.2913
6 -86.0945 7 -85.8269 8 -86.3196 9 -86.4844 10 -86.6428
11 -86.5188 12 -86.2725 13 -86.7087 14 -86.0028 15 -86.1412
16 -86.2849 17 -86.5510 18 -86.9913 19 -85.6724 20 -86.4393
21 -86.2601 22 -86.9120 23 -86.8901 24 -86.5312 25 -85.6791
26 -72.5423 27 -72.6879 28 -72.6699 29 -72.2339 30 -72.3241
31 -72.5271 32 -72.9237 33 -72.6600 34 -72.6957 35 -72.7111
36 -72.5049 37 -72.4933 38 -72.6578 39 -73.0521 40 -72.5275
41 -72.6303 42 -72.5430 43 -72.6853 44 -72.6017 45 -72.9207
46 -72.8295 47 -72.6882 48 -72.8553 49 -72.6506 50 -72.1996
51 -72.7671 52 -72.6326 53 -72.7685 54 -72.8704 55 -72.5649
56 -72.9984 57 -50.0916 58 -50.1103 59 -50.6069 60 -50.1828
61 -49.9269 62 -49.5489 63 -50.0497 64 -64.7453 65 -64.4789
66 -64.4251 67 -64.4718 68 -64.7171 69 -64.5112 70 -64.4131
71 -65.0002 72 -28.9062 73 -35.6607 74 -35.7359 75 -35.8330
76 -33.9458 77 -35.3271 78 -35.6259 79 -34.4041 80 -34.4350
81 -33.7484 82 -34.3943 83 -34.1977 84 -34.1757 85 -34.4904
86 -34.0002 87 -34.0231 88 -34.4373 89 -35.1328 90 -34.2900
91 -34.1305 92 -32.7157 93 -32.6738 94 -32.8151 95 -32.8038
96 -32.4643 97 -32.4888 98 -32.7911 99 -34.1881 100 -35.6638
101 -35.0782
E-fermi : 2.5649 XC(G=0): -9.1476 alpha+bet :-10.1318
Fermi energy: 2.5648932539
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2389 2.00000
2 -17.9623 2.00000
3 -17.8647 2.00000
4 -17.7184 2.00000
5 -17.6200 2.00000
6 -17.4835 2.00000
7 -17.4355 2.00000
8 -17.3401 2.00000
9 -17.1850 2.00000
10 -17.1632 2.00000
11 -17.0498 2.00000
12 -16.9938 2.00000
13 -16.9220 2.00000
14 -16.8769 2.00000
15 -16.8051 2.00000
16 -16.7608 2.00000
17 -16.7098 2.00000
18 -16.6479 2.00000
19 -16.5946 2.00000
20 -16.5703 2.00000
21 -16.4964 2.00000
22 -16.4726 2.00000
23 -16.4442 2.00000
24 -16.4041 2.00000
25 -16.3787 2.00000
26 -16.3667 2.00000
27 -16.2770 2.00000
28 -16.2460 2.00000
29 -16.2004 2.00000
30 -16.1494 2.00000
31 -16.0256 2.00000
32 -13.9587 2.00000
33 -13.7648 2.00000
34 -13.2211 2.00000
35 -13.0179 2.00000
36 -12.8857 2.00000
37 -12.4009 2.00000
38 -12.3434 2.00000
39 -12.2203 2.00000
40 -10.0416 2.00000
41 -9.8928 2.00000
42 -9.5858 2.00000
43 -9.4725 2.00000
44 -9.2562 2.00000
45 -8.9404 2.00000
46 -8.4243 2.00000
47 -7.4870 2.00000
48 -7.3574 2.00000
49 -6.9592 2.00000
50 -6.8960 2.00000
51 -6.7716 2.00000
52 -6.5655 2.00000
53 -6.5256 2.00000
54 -6.4925 2.00000
55 -6.3938 2.00000
56 -6.1284 2.00000
57 -6.0341 2.00000
58 -5.9088 2.00000
59 -5.7255 2.00000
60 -5.5107 2.00000
61 -5.4572 2.00000
62 -5.3480 2.00000
63 -5.2835 2.00000
64 -5.1338 2.00000
65 -5.0979 2.00000
66 -4.8935 2.00000
67 -4.7669 2.00000
68 -4.7207 2.00000
69 -4.5926 2.00000
70 -4.5100 2.00000
71 -4.4693 2.00000
72 -4.4458 2.00000
73 -4.3566 2.00000
74 -4.2205 2.00000
75 -4.1418 2.00000
76 -4.0624 2.00000
77 -3.9900 2.00000
78 -3.9417 2.00000
79 -3.8653 2.00000
80 -3.8622 2.00000
81 -3.7926 2.00000
82 -3.7180 2.00000
83 -3.6742 2.00000
84 -3.5655 2.00000
85 -3.4950 2.00000
86 -3.4333 2.00000
87 -3.3569 2.00000
88 -3.3172 2.00000
89 -3.2850 2.00000
90 -3.2196 2.00000
91 -3.1779 2.00000
92 -3.0970 2.00000
93 -3.0695 2.00000
94 -3.0148 2.00000
95 -2.9285 2.00000
96 -2.8770 2.00000
97 -2.7773 2.00000
98 -2.7520 2.00000
99 -2.6649 2.00000
100 -2.6409 2.00000
101 -2.5479 2.00000
102 -2.5156 2.00000
103 -2.4102 2.00000
104 -2.3898 2.00000
105 -2.3095 2.00000
106 -2.2709 2.00000
107 -2.2003 2.00000
108 -2.1099 2.00000
109 -2.0926 2.00000
110 -2.0514 2.00000
111 -2.0031 2.00000
112 -1.9377 2.00000
113 -1.8824 2.00000
114 -1.7978 2.00000
115 -1.7809 2.00000
116 -1.7116 2.00000
117 -1.6423 2.00000
118 -1.6325 2.00000
119 -1.5952 2.00000
120 -1.5455 2.00000
121 -1.5021 2.00000
122 -1.4413 2.00000
123 -1.3986 2.00000
124 -1.3566 2.00000
125 -1.2827 2.00000
126 -1.2487 2.00000
127 -1.2240 2.00000
128 -1.1707 2.00000
129 -1.1370 2.00000
130 -1.1307 2.00000
131 -1.0803 2.00000
132 -1.0083 2.00000
133 -0.9667 2.00000
134 -0.8966 2.00000
135 -0.8520 2.00000
136 -0.8091 2.00000
137 -0.7927 2.00000
138 -0.7614 2.00000
139 -0.7512 2.00000
140 -0.6789 2.00000
141 -0.6393 2.00000
142 -0.6083 2.00000
143 -0.5655 2.00000
144 -0.5297 2.00000
145 -0.4904 2.00000
146 -0.4647 2.00000
147 -0.4440 2.00000
148 -0.4065 2.00000
149 -0.3743 2.00000
150 -0.3437 2.00000
151 -0.3066 2.00000
152 -0.2782 2.00000
153 -0.2103 2.00000
154 -0.1761 2.00000
155 -0.1496 2.00000
156 -0.0832 2.00000
157 -0.0642 2.00000
158 -0.0503 2.00000
159 -0.0302 2.00000
160 0.0526 2.00000
161 0.0906 2.00000
162 0.1128 2.00000
163 0.1504 2.00000
164 0.1930 2.00000
165 0.2538 2.00000
166 0.2999 2.00000
167 0.3464 2.00000
168 0.3879 2.00000
169 0.4003 2.00000
170 0.4730 2.00000
171 0.5201 2.00000
172 0.5852 2.00000
173 0.6523 2.00000
174 0.6635 2.00000
175 0.7737 2.00000
176 0.7906 2.00000
177 0.8103 2.00000
178 0.8220 2.00000
179 0.9650 2.00000
180 1.0029 2.00000
181 1.0796 2.00000
182 1.2741 2.00000
183 1.3116 2.00000
184 1.3808 2.00000
185 1.4993 2.00000
186 1.6918 2.00000
187 1.7142 2.00000
188 1.9657 2.00019
189 2.1861 2.02218
190 2.2707 2.05786
191 2.3063 2.06961
192 2.3894 2.01450
193 2.4541 1.79652
194 6.3360 -0.00000
195 6.7180 -0.00000
196 6.9997 -0.00000
197 7.1443 -0.00000
198 7.3334 -0.00000
199 7.6546 -0.00000
200 7.7581 -0.00000
201 7.8550 -0.00000
202 7.8922 0.00000
203 8.0234 0.00000
204 8.1284 0.00000
205 8.1788 0.00000
206 8.2822 0.00000
207 8.3820 0.00000
208 8.4366 0.00000
209 8.5349 0.00000
210 8.6194 0.00000
211 8.6410 0.00000
212 8.7433 0.00000
213 8.8309 0.00000
214 8.9266 0.00000
215 8.9783 0.00000
216 8.9945 0.00000
217 9.1348 0.00000
218 9.1649 0.00000
219 9.2311 0.00000
220 9.2881 0.00000
221 9.3624 0.00000
222 9.3995 0.00000
223 9.4631 0.00000
224 9.5208 0.00000
225 9.5647 0.00000
226 9.6080 0.00000
227 9.6984 0.00000
228 9.7725 0.00000
229 9.8388 0.00000
230 9.8829 0.00000
231 9.9114 0.00000
232 9.9353 0.00000
233 10.0403 0.00000
234 10.0759 0.00000
235 10.1588 0.00000
236 10.1726 0.00000
237 10.3013 0.00000
238 10.3438 0.00000
239 10.3919 0.00000
240 10.3979 0.00000
241 10.4564 0.00000
242 10.5038 0.00000
243 10.5515 0.00000
244 10.5891 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2282 2.00000
2 -17.9756 2.00000
3 -17.8789 2.00000
4 -17.7385 2.00000
5 -17.5884 2.00000
6 -17.4523 2.00000
7 -17.4183 2.00000
8 -17.3381 2.00000
9 -17.2568 2.00000
10 -17.1556 2.00000
11 -17.0361 2.00000
12 -16.9773 2.00000
13 -16.9370 2.00000
14 -16.8802 2.00000
15 -16.7928 2.00000
16 -16.7857 2.00000
17 -16.6933 2.00000
18 -16.6357 2.00000
19 -16.5964 2.00000
20 -16.5808 2.00000
21 -16.4939 2.00000
22 -16.4729 2.00000
23 -16.4327 2.00000
24 -16.4076 2.00000
25 -16.3812 2.00000
26 -16.3696 2.00000
27 -16.2740 2.00000
28 -16.2379 2.00000
29 -16.1952 2.00000
30 -16.1683 2.00000
31 -16.0221 2.00000
32 -13.9575 2.00000
33 -13.7583 2.00000
34 -13.2183 2.00000
35 -13.0285 2.00000
36 -12.8869 2.00000
37 -12.4002 2.00000
38 -12.3375 2.00000
39 -12.2309 2.00000
40 -10.0422 2.00000
41 -9.8954 2.00000
42 -9.5836 2.00000
43 -9.4718 2.00000
44 -9.2594 2.00000
45 -8.9396 2.00000
46 -8.4078 2.00000
47 -7.4505 2.00000
48 -7.2972 2.00000
49 -7.0835 2.00000
50 -6.8604 2.00000
51 -6.7468 2.00000
52 -6.6454 2.00000
53 -6.4728 2.00000
54 -6.4574 2.00000
55 -6.2945 2.00000
56 -6.1681 2.00000
57 -6.0953 2.00000
58 -6.0125 2.00000
59 -5.7414 2.00000
60 -5.5716 2.00000
61 -5.4426 2.00000
62 -5.3704 2.00000
63 -5.3066 2.00000
64 -5.0868 2.00000
65 -4.9619 2.00000
66 -4.9147 2.00000
67 -4.7983 2.00000
68 -4.7818 2.00000
69 -4.5884 2.00000
70 -4.5678 2.00000
71 -4.4832 2.00000
72 -4.4089 2.00000
73 -4.2966 2.00000
74 -4.1602 2.00000
75 -4.1277 2.00000
76 -4.0584 2.00000
77 -4.0323 2.00000
78 -3.9761 2.00000
79 -3.8579 2.00000
80 -3.8021 2.00000
81 -3.7684 2.00000
82 -3.7471 2.00000
83 -3.6839 2.00000
84 -3.5437 2.00000
85 -3.4634 2.00000
86 -3.4215 2.00000
87 -3.3356 2.00000
88 -3.2959 2.00000
89 -3.2538 2.00000
90 -3.2385 2.00000
91 -3.1636 2.00000
92 -3.1119 2.00000
93 -3.1034 2.00000
94 -2.9630 2.00000
95 -2.9267 2.00000
96 -2.8873 2.00000
97 -2.7857 2.00000
98 -2.7353 2.00000
99 -2.5857 2.00000
100 -2.5781 2.00000
101 -2.5392 2.00000
102 -2.5124 2.00000
103 -2.4431 2.00000
104 -2.3810 2.00000
105 -2.3266 2.00000
106 -2.2795 2.00000
107 -2.2510 2.00000
108 -2.1885 2.00000
109 -2.1122 2.00000
110 -2.0883 2.00000
111 -1.9953 2.00000
112 -1.9801 2.00000
113 -1.8888 2.00000
114 -1.8784 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.719 26.119 -0.004 0.009 0.003 -0.009 0.018 0.006
26.119 36.447 -0.006 0.013 0.004 -0.012 0.025 0.008
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0.009 0.013 -0.002 4.219 -0.000 -0.004 7.863 -0.000
0.003 0.004 0.002 -0.000 4.221 0.004 -0.000 7.869
-0.009 -0.012 7.862 -0.004 0.004 14.666 -0.007 0.008
0.018 0.025 -0.004 7.863 -0.000 -0.007 14.668 0.000
0.006 0.008 0.004 -0.000 7.869 0.008 0.000 14.677
total augmentation occupancy for first ion, spin component: 1
9.662 -4.708 -1.023 1.972 0.362 0.453 -0.781 -0.163
-4.708 2.488 0.762 -1.409 -0.296 -0.313 0.506 0.119
-1.023 0.762 4.586 -0.533 0.565 -1.283 0.255 -0.305
1.972 -1.409 -0.533 3.824 -0.173 0.255 -1.056 0.048
0.362 -0.296 0.565 -0.173 5.455 -0.306 0.048 -1.768
0.453 -0.313 -1.283 0.255 -0.306 0.378 -0.103 0.135
-0.781 0.506 0.255 -1.056 0.048 -0.103 0.313 -0.016
-0.163 0.119 -0.305 0.048 -1.768 0.135 -0.016 0.594
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4423.90801 -3990.84414 -3717.20882 479.78761 -203.73710 201.88389
Hartree 2478.81565 2651.70113 2904.31731 37.92885 -100.63480 57.85025
E(xc) -1667.66473 -1667.43285 -1668.11876 0.45746 -0.42572 0.61146
Local -3367.92428 -3915.37246 -4458.09415 -466.51458 298.64543 -222.32805
n-local -137.19272 -120.62484 -127.50978 18.90558 -0.52286 -4.26185
augment 95.10217 91.79290 91.03730 -4.14884 -0.21038 -0.97045
Kinetic 6556.11733 6465.14525 6487.07283 -86.38261 7.76464 -31.25350
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.8164849 6.8360628 3.9669966 -19.9665198 0.8792134 1.5317398
in kB 39.4390612 10.4432458 6.0602605 -30.5022469 1.3431476 2.3399925
external PRESSURE = 18.6475225 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.177E+02 -.574E+02 -.140E+02 -.184E+02 0.643E+02 0.153E+02 0.653E+00 -.707E+01 -.132E+01 -.614E-03 0.150E-02 0.351E-03
-.226E+01 -.457E+02 0.345E+00 0.540E+00 0.507E+02 -.499E+00 0.172E+01 -.505E+01 0.203E+00 -.316E-03 -.373E-03 0.406E-03
0.309E+02 0.159E+02 0.282E+02 -.356E+02 -.161E+02 -.308E+02 0.468E+01 0.285E+00 0.259E+01 0.422E-03 0.719E-03 -.225E-03
0.286E+02 -.728E+01 0.585E+01 -.303E+02 0.102E+02 -.594E+01 0.156E+01 -.294E+01 0.896E-01 -.679E-03 0.793E-03 -.597E-03
0.615E+01 0.315E+01 0.127E+02 -.611E+01 -.329E+01 -.157E+02 -.252E-01 0.129E+00 0.297E+01 0.192E-03 0.770E-03 0.306E-03
-.103E+01 0.688E+01 -.704E+01 0.270E+01 -.953E+01 0.767E+01 -.155E+01 0.278E+01 -.649E+00 -.257E-03 0.132E-02 0.713E-04
0.165E+02 0.148E+02 0.431E+01 -.182E+02 -.172E+02 -.484E+01 0.181E+01 0.257E+01 0.700E+00 0.301E-03 -.228E-03 0.174E-04
-.461E+01 -.220E+02 -.209E+02 0.583E+01 0.246E+02 0.222E+02 -.141E+01 -.256E+01 -.100E+01 0.517E-03 -.901E-03 0.201E-03
0.109E+02 0.543E+01 -.249E+02 -.121E+02 -.424E+01 0.277E+02 0.119E+01 -.119E+01 -.283E+01 0.252E-03 0.881E-03 0.702E-03
0.177E+02 -.221E+02 -.176E+02 -.193E+02 0.247E+02 0.185E+02 0.158E+01 -.268E+01 -.889E+00 0.432E-03 -.114E-02 0.409E-03
-.288E+02 -.347E+02 -.238E+02 0.298E+02 0.390E+02 0.269E+02 -.966E+00 -.433E+01 -.300E+01 0.149E-03 -.544E-03 0.115E-03
0.200E+02 -.110E+02 0.541E+02 -.218E+02 0.120E+02 -.606E+02 0.195E+01 -.860E+00 0.658E+01 0.166E-03 0.650E-03 0.926E-04
-.335E+02 0.129E+02 0.115E+02 0.393E+02 -.145E+02 -.141E+02 -.569E+01 0.164E+01 0.276E+01 -.367E-03 -.183E-02 0.477E-03
-----------------------------------------------------------------------------------------------
0.482E+02 -.111E+03 -.927E+01 0.291E-12 -.142E-13 0.247E-12 -.482E+02 0.111E+03 0.927E+01 -.840E-02 -.937E-02 -.370E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83150 6.82158 9.08233 0.114345 -0.077819 0.047603
7.93392 5.92566 7.19456 -0.057007 0.028238 -0.034558
3.90176 4.35811 0.50473 -0.023944 -0.064271 -0.023098
2.34182 7.59841 2.37552 -0.089292 0.063686 -0.023948
7.02285 8.28108 0.33654 0.087598 -0.069191 -0.100614
5.63049 5.71915 7.22944 0.033661 -0.099149 -0.164776
2.38182 1.19024 4.78924 0.006745 -0.091071 0.091058
5.58738 4.32679 3.05018 -0.043204 0.040583 -0.000862
5.40797 0.95260 9.47962 0.089606 0.031319 0.074016
0.42662 5.00740 5.34954 0.035931 0.030552 -0.106782
4.48329 0.23171 6.86014 -0.087965 0.020419 0.067372
2.24915 2.31980 9.80866 -0.018619 -0.040997 -0.027763
9.89350 1.52651 8.79754 0.028295 0.043084 -0.044068
8.62440 8.82680 4.03032 0.026175 0.054716 0.003925
5.85787 1.52995 2.16063 -0.039373 0.094342 -0.011058
9.91756 6.94192 0.47061 0.124105 0.057114 -0.021868
8.83983 3.83231 7.32738 -0.044635 -0.108357 0.084722
6.07082 2.73460 7.22125 -0.021929 0.131487 0.100295
1.75446 0.54995 1.94703 -0.018728 0.075206 0.011865
5.60650 8.07863 5.40090 0.091214 0.065772 0.046995
0.17634 9.85610 6.30282 0.052711 -0.042586 -0.109347
4.98497 8.83125 2.59142 0.008317 0.015071 0.059563
0.19983 7.27598 7.62201 -0.065427 -0.074565 0.205683
8.49171 5.80111 3.00351 -0.065834 -0.011864 0.018657
9.01464 1.44012 1.66724 -0.088621 0.050284 -0.113260
6.35360 6.96967 9.74685 0.032190 0.012776 -0.124518
3.87536 5.80879 9.92841 -0.004585 -0.085229 0.100468
5.26522 4.29652 1.40618 -0.012053 0.064414 0.049786
2.61111 0.42525 3.32835 0.030235 0.061078 0.005606
2.48495 0.98835 0.56501 0.023511 0.027299 -0.047743
3.66815 3.14495 9.53310 0.048714 0.112617 0.011410
5.21444 4.12058 7.05724 -0.038578 0.058498 0.029948
6.26037 8.20641 1.79582 -0.070338 -0.086553 -0.020951
5.38475 6.52289 5.81787 -0.022591 -0.095677 -0.007872
4.18819 0.53535 8.45002 -0.016686 -0.012004 0.083655
4.92369 1.31140 0.82678 -0.042142 -0.010085 0.021311
8.56939 7.40600 3.24787 0.025519 0.162119 0.009524
6.16213 2.26076 8.77795 0.035944 0.068640 -0.158252
5.46994 1.48038 6.35286 -0.032062 -0.101856 0.042180
0.49593 6.71663 9.13999 -0.007105 0.060142 -0.218520
1.34595 1.77209 8.54999 0.059313 0.029995 -0.133315
0.92112 8.72027 7.31751 0.171172 0.010754 0.025043
8.69577 7.35563 7.59344 -0.019328 0.004806 0.014579
1.08302 7.26158 1.38409 0.165020 -0.026770 0.074157
7.56382 3.02883 6.61951 0.046628 -0.013769 -0.042075
9.20534 3.03055 8.70856 0.028417 0.005334 -0.019216
6.99418 5.15191 3.27116 -0.220210 0.152127 -0.000729
4.71657 8.09814 4.02780 -0.160937 -0.020364 -0.134669
5.11110 8.87671 6.76720 -0.006901 0.062998 0.141691
9.88493 8.80372 5.11156 -0.000865 -0.108147 -0.033188
3.57139 8.58743 1.76839 -0.026546 -0.083441 -0.064675
5.53886 0.14830 2.99178 0.095340 0.166319 -0.114482
0.61542 6.20111 6.47237 0.038761 -0.150878 -0.131240
10.09462 3.70228 6.25719 0.029911 0.057457 -0.053072
9.52624 5.16221 4.09600 -0.064041 -0.001698 0.115598
9.63449 0.95772 0.17153 0.086963 -0.155768 0.099157
6.68140 9.78720 9.47487 0.039562 -0.013669 0.034358
8.90420 0.30973 3.14685 -0.014180 -0.043680 -0.039614
1.40518 3.71431 0.52968 -0.043941 -0.048682 0.093616
9.14650 0.40790 7.51834 -0.043722 0.023898 -0.014487
7.19446 8.95286 5.18775 -0.027468 -0.002754 0.001825
7.38896 2.19240 1.42883 0.124339 0.086635 -0.105026
8.93474 5.54222 1.20648 -0.033808 -0.077321 0.023844
8.75421 8.21008 0.39121 -0.230716 -0.009973 -0.009072
3.23140 0.11043 5.79255 -0.130819 -0.166166 -0.001195
1.85567 4.84561 4.49834 -0.042830 -0.107512 0.040043
4.25755 4.85357 3.96588 -0.008460 0.200018 0.133162
5.64359 2.66585 3.42832 0.026726 -0.197242 0.107260
0.79960 1.06077 5.44146 0.137549 0.080385 -0.064281
3.15900 2.69564 4.69489 0.114499 -0.021721 -0.047985
2.46294 4.19379 1.42648 0.030191 0.058074 -0.112193
3.10534 4.09851 4.44314 -0.119376 -0.058155 -0.096432
9.13191 9.13369 0.16276 0.118992 0.048216 0.034576
2.84376 9.32502 5.72937 0.176004 0.016542 0.048335
5.84252 2.34424 4.37908 -0.053689 -0.055106 -0.102124
7.23935 2.65215 0.45496 -0.039968 -0.218748 -0.384770
0.41500 1.96156 5.74732 -0.079536 0.062454 0.067168
2.22207 5.06586 1.90126 -0.042811 -0.070619 -0.047980
6.65653 9.37137 8.45208 0.055616 0.024967 0.035289
8.10492 0.88821 3.65779 0.029714 0.089684 0.022276
1.04964 4.47740 9.97528 0.042626 -0.065458 -0.066542
8.34926 0.95768 7.00879 -0.086756 0.060172 0.013300
7.63679 8.83711 6.18878 0.052301 0.041897 -0.040037
9.38619 4.56256 1.05313 0.006051 -0.067835 0.018160
7.60362 0.21981 9.51447 -0.027312 -0.042978 0.094598
9.80421 0.62600 3.71083 -0.064167 -0.017374 0.039367
0.56159 3.37921 1.12717 -0.224824 -0.021140 0.014445
8.69216 9.70327 8.00990 -0.024960 0.015570 0.047330
4.16038 5.85672 4.13309 -0.026391 -0.172679 -0.057052
6.82793 9.99169 5.15252 0.001203 0.012896 0.048610
7.96736 5.50428 0.67486 0.012472 0.032417 -0.032440
4.15284 8.12893 9.05283 -0.088736 0.023918 -0.006158
7.99049 5.86541 5.70439 0.008226 -0.011623 -0.032803
2.99419 6.30581 2.60844 0.117775 0.139371 -0.022878
0.98131 9.47773 1.67178 0.176487 0.099630 0.176047
9.72543 2.66306 2.08894 -0.185957 0.055136 0.268314
1.81504 8.14671 3.63914 -0.010496 0.003104 -0.013229
0.90428 1.69121 2.28795 -0.048741 -0.093313 -0.003437
7.58388 3.06667 2.06232 0.003807 -0.014080 0.088507
1.57130 4.98046 3.52383 0.138327 0.109185 0.125855
4.06407 2.41258 4.26725 0.080406 0.026517 0.174100
-----------------------------------------------------------------------------------
total drift: 0.017371 -0.000088 0.002046
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.3755768346 eV
energy without entropy= -658.4327909384 energy(sigma->0) = -658.39464820
d Force = 0.6744528E-01[ 0.358E-01, 0.990E-01] d Energy = 0.6752824E-01-0.830E-04
d Force = 0.4089136E+01[ 0.417E+01, 0.401E+01] d Ewald = 0.4088827E+01 0.309E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.067528 1 .order -0.067445 -0.099046 -0.035844
(g-gl).g = 0.209E+00 g.g = 0.211E+00 gl.gl = 0.188E+00
g(Force) = 0.211E+00 g(Stress)= 0.000E+00 ortho = 0.139E-02
gamma = 1.11319
trial = 0.46555
opt step = 0.72959 (harmonic = 0.72959) maximal distance =0.06831307
next E = -658.385658 (d E = -0.07761)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.3933715E-02 (-0.9838176E+00)
number of electron 385.9999803 magnetization
augmentation part 19.0159851 magnetization
free energy = -0.658371645609E+03 energy without entropy= -0.658426956219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.1577798E-01 (-0.1962597E-01)
number of electron 385.9999803 magnetization
augmentation part 19.0195031 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
0.8718
free energy = -0.658387423592E+03 energy without entropy= -0.658441273192E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1917512E-02 (-0.4706675E-03)
number of electron 385.9999803 magnetization
augmentation part 19.0179848 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
0.9995 1.7948
free energy = -0.658385506080E+03 energy without entropy= -0.658437569432E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4760
total energy-change (2. order) : 0.1337088E-02 (-0.3384184E-03)
number of electron 385.9999803 magnetization
augmentation part 19.0177317 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
2.1338 0.9535 0.8007
free energy = -0.658384168992E+03 energy without entropy= -0.658432428116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.2664318E-03 (-0.2171791E-03)
number of electron 385.9999803 magnetization
augmentation part 19.0178612 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.1996 0.8769 0.8769 0.6910
free energy = -0.658383902560E+03 energy without entropy= -0.658430076736E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.2705315E-03 (-0.3841707E-04)
number of electron 385.9999803 magnetization
augmentation part 19.0175688 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2485
2.3404 1.1188 1.1188 0.8321 0.8321
free energy = -0.658383632029E+03 energy without entropy= -0.658428663250E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5808
total energy-change (2. order) : 0.3748828E-03 (-0.1893220E-04)
number of electron 385.9999803 magnetization
augmentation part 19.0177556 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4735
3.0873 2.1981 0.9223 0.9223 0.8555 0.8555
free energy = -0.658383257146E+03 energy without entropy= -0.658426455155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5216
total energy-change (2. order) : 0.2127169E-03 (-0.5789089E-04)
number of electron 385.9999803 magnetization
augmentation part 19.0179400 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4319
2.9702 2.2609 1.1092 1.1092 0.8585 0.8577 0.8577
free energy = -0.658383044429E+03 energy without entropy= -0.658424604365E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.5370780E-04 (-0.5387741E-04)
number of electron 385.9999803 magnetization
augmentation part 19.0179675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3228
2.8663 2.4856 1.2210 1.2210 0.8094 0.7904 0.7904 0.3982
free energy = -0.658383098137E+03 energy without entropy= -0.658424919328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 37( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.6585804E-05 (-0.2409473E-05)
number of electron 385.9999803 magnetization
augmentation part 19.0179675 magnetization
free energy = -0.658383091551E+03 energy without entropy= -0.658424888880E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9083 2 -85.4813 3 -86.4489 4 -86.0815 5 -86.2971
6 -86.0528 7 -85.9306 8 -86.2585 9 -86.4878 10 -86.6297
11 -86.6036 12 -86.2587 13 -86.7241 14 -86.0168 15 -86.1444
16 -86.2869 17 -86.5179 18 -86.9839 19 -85.6860 20 -86.4382
21 -86.3333 22 -86.9090 23 -86.8836 24 -86.5124 25 -85.6694
26 -72.5211 27 -72.6470 28 -72.6067 29 -72.2877 30 -72.3235
31 -72.4970 32 -72.9020 33 -72.6602 34 -72.6736 35 -72.7299
36 -72.4923 37 -72.4973 38 -72.6438 39 -73.0701 40 -72.5275
41 -72.6444 42 -72.5800 43 -72.6740 44 -72.5871 45 -72.8978
46 -72.8082 47 -72.6501 48 -72.8603 49 -72.7084 50 -72.2332
51 -72.7706 52 -72.6398 53 -72.7624 54 -72.8588 55 -72.5471
56 -73.0105 57 -50.1003 58 -50.1396 59 -50.5667 60 -50.2165
61 -49.9311 62 -49.5371 63 -50.0340 64 -64.7552 65 -64.6792
66 -64.3923 67 -64.4131 68 -64.6762 69 -64.6777 70 -64.4079
71 -64.9136 72 -28.8657 73 -35.6737 74 -35.8589 75 -35.7671
76 -33.9202 77 -35.4468 78 -35.5692 79 -34.4202 80 -34.4525
81 -33.7048 82 -34.4173 83 -34.1906 84 -34.1517 85 -34.5058
86 -34.0305 87 -33.9825 88 -34.4674 89 -35.0495 90 -34.2853
91 -34.1128 92 -32.7118 93 -32.6370 94 -32.8173 95 -32.8172
96 -32.4273 97 -32.5134 98 -32.7852 99 -34.1468 100 -35.6449
101 -35.0986
E-fermi : 2.6193 XC(G=0): -9.1483 alpha+bet :-10.1318
Fermi energy: 2.6193451480
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2373 2.00000
2 -17.9653 2.00000
3 -17.8656 2.00000
4 -17.7201 2.00000
5 -17.6063 2.00000
6 -17.4921 2.00000
7 -17.4128 2.00000
8 -17.3325 2.00000
9 -17.1806 2.00000
10 -17.1535 2.00000
11 -17.0493 2.00000
12 -16.9734 2.00000
13 -16.9267 2.00000
14 -16.8746 2.00000
15 -16.8076 2.00000
16 -16.7668 2.00000
17 -16.7135 2.00000
18 -16.6418 2.00000
19 -16.5851 2.00000
20 -16.5720 2.00000
21 -16.4867 2.00000
22 -16.4819 2.00000
23 -16.4514 2.00000
24 -16.3961 2.00000
25 -16.3735 2.00000
26 -16.3583 2.00000
27 -16.2514 2.00000
28 -16.2417 2.00000
29 -16.2002 2.00000
30 -16.1412 2.00000
31 -16.0473 2.00000
32 -13.8864 2.00000
33 -13.7323 2.00000
34 -13.3372 2.00000
35 -12.9624 2.00000
36 -12.8957 2.00000
37 -12.5541 2.00000
38 -12.3489 2.00000
39 -12.1645 2.00000
40 -10.0392 2.00000
41 -9.9103 2.00000
42 -9.5772 2.00000
43 -9.4674 2.00000
44 -9.2523 2.00000
45 -8.9356 2.00000
46 -8.3767 2.00000
47 -7.4770 2.00000
48 -7.3439 2.00000
49 -6.9617 2.00000
50 -6.8907 2.00000
51 -6.7722 2.00000
52 -6.5563 2.00000
53 -6.5312 2.00000
54 -6.4814 2.00000
55 -6.3960 2.00000
56 -6.1282 2.00000
57 -6.0214 2.00000
58 -5.9059 2.00000
59 -5.7418 2.00000
60 -5.5171 2.00000
61 -5.4605 2.00000
62 -5.3438 2.00000
63 -5.2769 2.00000
64 -5.1370 2.00000
65 -5.0761 2.00000
66 -4.8937 2.00000
67 -4.7572 2.00000
68 -4.7303 2.00000
69 -4.5897 2.00000
70 -4.5135 2.00000
71 -4.4765 2.00000
72 -4.4373 2.00000
73 -4.3418 2.00000
74 -4.2082 2.00000
75 -4.1412 2.00000
76 -4.0747 2.00000
77 -3.9876 2.00000
78 -3.9396 2.00000
79 -3.8589 2.00000
80 -3.8540 2.00000
81 -3.7960 2.00000
82 -3.7265 2.00000
83 -3.6742 2.00000
84 -3.5611 2.00000
85 -3.5102 2.00000
86 -3.4527 2.00000
87 -3.3580 2.00000
88 -3.3314 2.00000
89 -3.3075 2.00000
90 -3.2128 2.00000
91 -3.1738 2.00000
92 -3.0950 2.00000
93 -3.0690 2.00000
94 -3.0185 2.00000
95 -2.9267 2.00000
96 -2.8805 2.00000
97 -2.7819 2.00000
98 -2.7580 2.00000
99 -2.6839 2.00000
100 -2.6497 2.00000
101 -2.5422 2.00000
102 -2.5166 2.00000
103 -2.3943 2.00000
104 -2.3868 2.00000
105 -2.3179 2.00000
106 -2.2816 2.00000
107 -2.1928 2.00000
108 -2.1088 2.00000
109 -2.0832 2.00000
110 -2.0489 2.00000
111 -2.0053 2.00000
112 -1.9431 2.00000
113 -1.8697 2.00000
114 -1.7923 2.00000
115 -1.7749 2.00000
116 -1.7048 2.00000
117 -1.6443 2.00000
118 -1.6215 2.00000
119 -1.5801 2.00000
120 -1.5441 2.00000
121 -1.5034 2.00000
122 -1.4451 2.00000
123 -1.3919 2.00000
124 -1.3495 2.00000
125 -1.2834 2.00000
126 -1.2528 2.00000
127 -1.2183 2.00000
128 -1.1703 2.00000
129 -1.1354 2.00000
130 -1.1221 2.00000
131 -1.0725 2.00000
132 -1.0209 2.00000
133 -0.9575 2.00000
134 -0.8982 2.00000
135 -0.8570 2.00000
136 -0.8076 2.00000
137 -0.7942 2.00000
138 -0.7661 2.00000
139 -0.7423 2.00000
140 -0.6803 2.00000
141 -0.6370 2.00000
142 -0.6034 2.00000
143 -0.5534 2.00000
144 -0.5244 2.00000
145 -0.4795 2.00000
146 -0.4617 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4426.40642 -3990.16123 -3717.78289 473.31125 -205.41842 205.39343
Hartree 2476.91615 2651.66858 2904.17583 35.98514 -101.46045 59.54567
E(xc) -1667.60591 -1667.36172 -1668.05129 0.45306 -0.43406 0.62311
Local -3363.41671 -3915.83208 -4457.61132 -458.80910 300.96551 -227.26912
n-local -137.22758 -120.49750 -127.53928 18.59397 -0.35793 -4.24536
augment 95.12026 91.79970 91.07163 -4.10421 -0.22476 -0.97769
Kinetic 6555.79756 6464.45540 6486.89979 -85.22701 7.63380 -31.57265
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 25.6484258 6.5422417 3.6335428 -19.7969078 0.7036903 1.4973873
in kB 39.1823224 9.9943842 5.5508532 -30.2431357 1.0750064 2.2875132
external PRESSURE = 18.2425199 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.122E+02 -.609E+02 -.408E+02 -.108E+02 0.555E+02 0.427E+02 -.135E+01 0.585E+01 -.177E+01 0.113E-02 0.133E-02 0.179E-02
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0.262E+02 -.226E+02 -.452E+02 -.265E+02 0.225E+02 0.447E+02 0.592E-01 0.253E+00 0.280E+00 -.172E-02 -.290E-02 0.153E-02
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0.302E+02 0.725E+02 -.100E+01 -.326E+02 -.789E+02 0.547E+00 0.252E+01 0.647E+01 0.517E+00 -.214E-02 -.143E-02 -.238E-03
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0.210E+02 -.458E+02 -.431E+01 -.237E+02 0.522E+02 0.645E+01 0.257E+01 -.620E+01 -.206E+01 -.914E-03 0.168E-03 0.551E-03
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0.176E+02 -.331E+02 -.258E+02 -.212E+02 0.358E+02 0.282E+02 0.361E+01 -.263E+01 -.246E+01 0.342E-03 -.488E-03 0.137E-02
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0.195E+02 -.121E+02 0.541E+02 -.213E+02 0.132E+02 -.607E+02 0.193E+01 -.996E+00 0.663E+01 -.417E-03 -.263E-03 0.168E-02
-.343E+02 0.131E+02 0.112E+02 0.403E+02 -.148E+02 -.138E+02 -.580E+01 0.166E+01 0.272E+01 -.531E-04 -.278E-02 0.250E-03
-----------------------------------------------------------------------------------------------
0.500E+02 -.111E+03 -.920E+01 0.171E-12 -.464E-12 0.000E+00 -.500E+02 0.111E+03 0.919E+01 0.336E-03 -.578E-02 0.572E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83065 6.82296 9.07719 0.097977 -0.170023 0.064389
7.93190 5.92700 7.19608 -0.126937 -0.079072 -0.054093
3.90293 4.35677 0.50263 -0.037275 -0.105367 0.153948
2.34406 7.59926 2.37808 -0.138060 0.054958 -0.107080
7.02374 8.27844 0.33594 0.019325 -0.100699 -0.114683
5.62782 5.72072 7.22556 0.096086 -0.059051 -0.117727
2.38028 1.18595 4.78992 0.122598 0.177923 -0.124079
5.58717 4.32654 3.05546 -0.146371 0.055400 -0.025252
5.40892 0.95363 9.48050 0.126884 0.048214 0.054909
0.42348 5.00569 5.35053 0.011793 0.006949 -0.101380
4.48081 0.22871 6.85886 0.239791 0.108174 0.376725
2.24822 2.31500 9.80944 0.006190 0.096203 -0.007344
9.89222 1.52568 8.79933 -0.011467 0.096459 -0.040473
8.62161 8.82566 4.02882 -0.039974 0.054539 -0.009944
5.86946 1.53260 2.15882 -0.161641 0.222564 0.089909
9.91770 6.93995 0.46946 0.117147 -0.002607 0.057467
8.83870 3.83349 7.32764 -0.073902 -0.081908 0.121553
6.06989 2.73561 7.22026 0.031364 0.178768 0.134967
1.75772 0.54645 1.94632 -0.027978 0.092355 -0.105114
5.60394 8.07872 5.40101 0.177293 -0.028712 -0.081430
0.17379 9.85719 6.30195 -0.044996 -0.248341 -0.072058
4.98794 8.83413 2.58920 -0.005505 0.002031 0.074222
0.19942 7.27471 7.62195 -0.128443 -0.165138 0.244704
8.49023 5.80005 3.00618 -0.160033 -0.078595 -0.002579
9.01147 1.44308 1.66873 -0.101355 0.144447 -0.090503
6.35358 6.96851 9.74180 0.056492 0.072909 -0.096343
3.88228 5.80532 9.92924 0.015862 0.035976 0.032144
5.26465 4.29063 1.41162 -0.069144 0.085635 -0.009959
2.61404 0.42335 3.32620 0.055951 0.066897 0.213805
2.49027 0.98642 0.56444 -0.001601 -0.033429 -0.004796
3.66718 3.14193 9.53563 0.049758 0.079044 -0.040811
5.21553 4.12244 7.05835 -0.073214 -0.006909 0.011867
6.25862 8.20131 1.79583 -0.014377 -0.102606 -0.099779
5.38547 6.52186 5.81193 -0.046240 -0.065700 -0.033408
4.18886 0.53661 8.45115 -0.039579 -0.058355 -0.033253
4.92818 1.31461 0.82773 -0.022366 -0.048844 0.051033
8.56830 7.40428 3.24625 0.034734 0.241947 0.042273
6.16260 2.26266 8.77755 0.019548 0.036737 -0.165830
5.47124 1.47975 6.35434 -0.128278 -0.214976 0.015679
0.49658 6.71556 9.14005 -0.000681 0.075455 -0.225022
1.34407 1.77182 8.54925 0.065935 -0.017618 -0.145202
0.91660 8.71645 7.31517 0.222934 0.164534 -0.016342
8.69601 7.35186 7.59460 0.015205 0.110639 0.036041
1.08343 7.25530 1.38660 0.189659 0.003332 0.096170
7.56398 3.02982 6.61844 0.001508 -0.041042 -0.042238
9.20478 3.02983 8.70763 0.026307 -0.024994 0.000980
6.98846 5.15411 3.27564 -0.069234 0.247408 -0.009532
4.71504 8.10614 4.02666 -0.171733 -0.030776 -0.060402
5.11490 8.87378 6.76667 -0.164147 0.232499 0.200696
9.88236 8.80357 5.10835 0.060095 -0.035582 0.035261
3.57155 8.59264 1.77178 -0.058119 -0.096187 -0.097614
5.55182 0.14703 2.98827 0.105279 0.254734 -0.134943
0.61456 6.19992 6.47414 0.054797 -0.194265 -0.184578
10.09463 3.69941 6.26147 0.091424 0.073478 -0.122992
9.52058 5.15817 4.09838 -0.059527 0.009440 0.144579
9.63546 0.96236 0.17629 0.102379 -0.192887 0.030588
6.68384 9.78648 9.47382 -0.002395 0.011547 0.092285
8.89835 0.31129 3.14643 0.044639 -0.070774 -0.002381
1.40368 3.71346 0.52655 -0.004864 -0.033966 0.125069
9.14335 0.40751 7.51777 0.003332 0.045617 -0.014100
7.19114 8.95358 5.18791 0.034076 0.015680 0.007772
7.39093 2.20617 1.42040 0.175301 0.116573 -0.108275
8.93141 5.53912 1.20914 0.015102 -0.036193 -0.005761
8.75415 8.20828 0.39133 -0.205433 -0.001198 -0.005891
3.22762 0.10995 5.79895 -0.364684 -0.322007 -0.138259
1.84673 4.84225 4.49228 0.121239 -0.181195 0.173273
4.25359 4.84708 3.97027 0.008463 0.461082 0.151116
5.65559 2.66978 3.43334 0.057218 -0.475750 0.173281
0.79509 1.06082 5.43774 0.240403 0.004127 -0.068802
3.16029 2.69658 4.70121 -0.065995 -0.300436 0.066770
2.46146 4.19795 1.42457 0.047688 -0.020886 -0.167523
3.10235 4.09617 4.44794 -0.235304 0.069273 -0.204159
9.13169 9.13260 0.16570 0.117920 0.047412 0.032867
2.84894 9.31911 5.72365 0.197713 0.094094 0.060412
5.85666 2.34462 4.38591 -0.085705 -0.006055 -0.233163
7.24220 2.65352 0.43951 -0.039774 -0.254893 -0.346568
0.41680 1.96032 5.75102 -0.104068 0.156629 0.084705
2.21861 5.07098 1.89506 -0.047631 -0.061741 -0.054904
6.66696 9.37512 8.45062 0.038887 0.003386 0.006122
8.10513 0.89121 3.66484 0.026996 0.093281 0.013237
1.05336 4.47515 9.96822 0.025301 -0.074675 -0.071755
8.34613 0.95649 7.00766 -0.083783 0.078582 0.016261
7.63725 8.83688 6.18865 0.025003 0.044110 -0.074952
9.38447 4.56000 1.05501 -0.001351 -0.059454 0.019052
7.60350 0.22094 9.51935 0.002763 -0.024355 0.102647
9.80474 0.62472 3.70516 -0.108833 -0.033664 0.007321
0.55877 3.38230 1.12418 -0.220136 -0.023355 0.010575
8.68815 9.70338 8.00762 -0.021432 -0.012665 0.056716
4.15281 5.85495 4.13544 0.002796 -0.359830 -0.095195
6.82537 9.99382 5.15284 0.018712 -0.021907 0.049730
7.96363 5.50129 0.67904 0.004926 0.029654 -0.043169
4.14927 8.12813 9.04955 -0.093854 0.039271 0.009240
7.98987 5.86384 5.70597 0.017081 -0.009118 -0.033329
2.99632 6.30847 2.60954 0.141335 0.114951 -0.011973
0.98554 9.47544 1.66201 0.174916 0.093119 0.199844
9.72540 2.65816 2.10284 -0.158449 0.062315 0.272451
1.81468 8.14552 3.64007 -0.019720 0.018378 0.006102
0.91040 1.68717 2.28847 -0.076340 -0.073437 -0.001398
7.58126 3.09139 2.04342 0.002085 -0.091985 0.057090
1.56853 4.99598 3.52141 0.133373 0.095548 0.055594
4.06806 2.41395 4.28719 0.170345 0.008946 0.124899
-----------------------------------------------------------------------------------
total drift: 0.015312 0.001554 -0.002015
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.3830915509 eV
energy without entropy= -658.4248888801 energy(sigma->0) = -658.39702399
d Force = 0.8770486E-02[-0.279E-02, 0.203E-01] d Energy = 0.7514716E-02 0.126E-02
d Force = 0.2389581E+01[ 0.242E+01, 0.236E+01] d Ewald = 0.2389553E+01 0.282E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1277843E-01 (-0.3209814E+01)
number of electron 385.9999900 magnetization
augmentation part 19.0135568 magnetization
free energy = -0.658395876565E+03 energy without entropy= -0.658438179912E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.5134061E-01 (-0.6322748E-01)
number of electron 385.9999899 magnetization
augmentation part 19.0228338 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8730
0.8730
free energy = -0.658447217172E+03 energy without entropy= -0.658490062861E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.5483175E-02 (-0.1420355E-02)
number of electron 385.9999899 magnetization
augmentation part 19.0186356 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4854
0.9927 1.9781
free energy = -0.658441733997E+03 energy without entropy= -0.658485869883E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) : 0.2307878E-02 (-0.1185417E-02)
number of electron 385.9999899 magnetization
augmentation part 19.0163911 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
2.1638 0.8857 0.8857
free energy = -0.658439426118E+03 energy without entropy= -0.658486197319E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) :-0.3176321E-04 (-0.3286625E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0166071 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2455
2.2970 0.9507 0.9507 0.7836
free energy = -0.658439457882E+03 energy without entropy= -0.658487459731E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1573554E-03 (-0.8529024E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0169632 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
2.3770 0.9719 0.9719 0.9535 0.9535
free energy = -0.658439300526E+03 energy without entropy= -0.658488484412E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.1585876E-03 (-0.1311872E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0169710 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2899
2.5229 1.2933 1.2933 0.9272 0.9272 0.7754
free energy = -0.658439141939E+03 energy without entropy= -0.658489755750E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5128
total energy-change (2. order) : 0.1730279E-03 (-0.5269648E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0170873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1611
2.5316 1.3122 1.3122 0.9207 0.9207 0.7588 0.3711
free energy = -0.658438968911E+03 energy without entropy= -0.658491089317E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.9560672E-04 (-0.9021462E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0170549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0575
2.5068 1.2934 1.2934 0.9398 0.9398 0.7082 0.5576 0.2212
free energy = -0.658439064517E+03 energy without entropy= -0.658490394483E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.7060957E-04 (-0.5031227E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0170665 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4251
3.3540 2.5188 1.4419 1.3337 0.9681 0.9681 0.7989 0.7210 0.7210
free energy = -0.658439135127E+03 energy without entropy= -0.658489664364E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6264
total energy-change (2. order) :-0.6101981E-03 (-0.1146132E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0169249 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6059
5.9903 2.5421 1.4483 1.3656 0.9281 0.9281 0.7391 0.7391 0.7528 0.6253
free energy = -0.658439745325E+03 energy without entropy= -0.658483895377E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6168
total energy-change (2. order) :-0.2257085E-02 (-0.4603323E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0175392 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2821
1.8805 1.8805 2.5743 1.7753 1.1574 0.9783 0.9783 0.7862 0.7862 0.7554
0.5509
free energy = -0.658442002410E+03 energy without entropy= -0.658480910972E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5840
total energy-change (2. order) : 0.2729872E-02 (-0.5797622E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0171651 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2251
2.0535 2.0535 2.5961 1.8226 0.9811 0.9811 1.1489 0.7131 0.7131 0.7266
0.7266 0.1852
free energy = -0.658439272538E+03 energy without entropy= -0.658486098438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.1009045E-03 (-0.4299708E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0168799 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2136
2.3562 2.3562 2.5995 1.8178 1.1192 0.9657 0.9657 0.8029 0.8029 0.6879
0.5402 0.5402 0.2228
free energy = -0.658439171634E+03 energy without entropy= -0.658488815798E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5632
total energy-change (2. order) : 0.2287587E-03 (-0.5177878E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0172408 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2295
2.4842 2.4842 2.6059 1.9014 1.0232 1.0232 1.0139 0.8719 0.8719 0.6818
0.6818 0.8047 0.5592 0.2051
free energy = -0.658438942875E+03 energy without entropy= -0.658490869271E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6504
total energy-change (2. order) : 0.8554791E-03 ( 0.1232653E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0170909 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1927
2.7301 2.1154 2.1154 2.1180 1.2695 1.2695 0.8109 0.8109 1.0430 0.8451
0.8133 0.8133 0.4623 0.4623 0.2108
free energy = -0.658438087396E+03 energy without entropy= -0.658494461324E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.8256063E-04 (-0.2087771E-03)
number of electron 385.9999899 magnetization
augmentation part 19.0168322 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1305
2.7415 2.1506 2.1506 2.1573 1.2681 1.2681 0.8094 0.8094 1.0375 0.8210
0.8210 0.8403 0.4660 0.4660 0.2120 0.0700
free energy = -0.658438169956E+03 energy without entropy= -0.658494507105E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.4586769E-04 (-0.2577421E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0167957 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0797
2.7630 2.1813 2.1813 2.1231 1.2664 1.2664 1.0504 0.8345 0.8353 0.8353
0.7694 0.7694 0.4581 0.4581 0.2103 0.2042 0.1491
free energy = -0.658438215824E+03 energy without entropy= -0.658494467116E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3112
total energy-change (2. order) : 0.3598387E-04 (-0.1306183E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0168615 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0978
3.2303 2.4654 1.9522 1.9522 1.3349 1.3349 1.0003 0.8701 0.8701 0.8440
0.7223 0.7223 0.5702 0.4809 0.4809 0.3579 0.3579 0.2129
free energy = -0.658438179840E+03 energy without entropy= -0.658494546215E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) :-0.7804905E-04 (-0.6488758E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0166525 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0664
3.2617 2.4851 1.9480 1.9480 1.3156 1.3156 0.9789 0.8749 0.8749 0.8436
0.7450 0.7450 0.5033 0.5033 0.5115 0.4714 0.3614 0.3614 0.2129
free energy = -0.658438257889E+03 energy without entropy= -0.658494322921E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.1300712E-03 (-0.1498113E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0164486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0441
3.1514 2.4718 2.0348 2.0348 0.6886 0.6886 1.2989 1.2989 0.8779 0.8779
0.9740 0.8458 0.7276 0.7276 0.4922 0.4922 0.4000 0.4000 0.2127 0.1855
free energy = -0.658438387961E+03 energy without entropy= -0.658494172439E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4984
total energy-change (2. order) : 0.1970381E-03 (-0.2993426E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0168209 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
2.7209 2.7209 2.7313 2.4188 1.3389 1.3389 1.3475 1.2962 0.6706 0.6706
0.9415 0.9415 0.9519 0.7777 0.5447 0.5447 0.5986 0.5986 0.4832 0.2968
0.2130
free energy = -0.658438190922E+03 energy without entropy= -0.658494535751E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5472
total energy-change (2. order) :-0.4409379E-04 (-0.3569784E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0171852 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1318
2.8042 2.8042 2.5616 2.3023 1.2959 1.2959 1.5926 1.2738 0.6845 0.6845
0.9717 0.9717 0.9273 0.7124 0.7124 0.7533 0.5010 0.5010 0.5168 0.5168
0.3018 0.2130
free energy = -0.658438235016E+03 energy without entropy= -0.658494640723E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4464
total energy-change (2. order) :-0.7821158E-04 (-0.3183057E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0172834 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
2.9025 2.9025 2.6265 2.2514 1.2628 1.2628 1.3893 1.3893 0.7025 0.7025
0.9488 0.9488 0.9505 0.7821 0.7343 0.7343 0.5797 0.5797 0.5295 0.5295
0.4542 0.2130 0.2948
free energy = -0.658438313228E+03 energy without entropy= -0.658494417304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.3526159E-04 (-0.1379182E-04)
number of electron 385.9999899 magnetization
augmentation part 19.0172635 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.7268 2.7268 3.0193 2.6043 1.2435 1.2435 1.4685 1.4685 0.7037 0.7037
0.9957 0.9957 0.6179 0.6179 0.8671 0.7541 0.7541 0.7406 0.5007 0.5007
0.5064 0.5064 0.2997 0.2130
free energy = -0.658438348489E+03 energy without entropy= -0.658494228304E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3536
total energy-change (2. order) : 0.8323200E-04 (-0.6181766E-06)
number of electron 385.9999899 magnetization
augmentation part 19.0172349 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2066
5.0446 2.7901 2.7901 2.6104 1.2796 1.2796 1.5116 1.5116 1.0282 1.0282
0.6865 0.6865 0.7617 0.7617 0.8090 0.8090 0.8117 0.8117 0.5196 0.5196
0.5639 0.5639 0.4765 0.2977 0.2130
free energy = -0.658438265257E+03 energy without entropy= -0.658494456554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4224
total energy-change (2. order) : 0.3760490E-04 (-0.3756611E-05)
number of electron 385.9999899 magnetization
augmentation part 19.0171627 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1711
5.1877 2.7797 2.7797 2.6133 1.2801 1.2801 1.6116 1.4042 0.6862 0.6862
1.0087 1.0087 0.8082 0.8082 0.7818 0.7818 0.8073 0.8073 0.5195 0.5195
0.5453 0.5453 0.4656 0.2969 0.2130 0.2224
free energy = -0.658438227652E+03 energy without entropy= -0.658494462624E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2488
total energy-change (2. order) : 0.1669607E-04 (-0.2615958E-06)
number of electron 385.9999899 magnetization
augmentation part 19.0171480 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1496
4.8509 2.8167 2.8167 2.6116 1.2826 1.2826 1.5301 1.5301 0.4535 0.6881
0.6881 1.0036 1.0036 0.8642 0.8642 0.8182 0.8182 0.7596 0.7596 0.5231
0.5231 0.5563 0.5563 0.4630 0.4630 0.2130 0.2982
free energy = -0.658438210956E+03 energy without entropy= -0.658494496608E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2616
total energy-change (2. order) :-0.2936894E-04 (-0.1017448E-06)
number of electron 385.9999899 magnetization
augmentation part 19.0171549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1343
4.9139 2.8216 2.8216 2.6127 1.2764 1.2764 1.5334 1.5334 1.0123 1.0123
0.6865 0.6865 0.5631 0.5631 0.7878 0.7878 0.7874 0.7874 0.8199 0.8199
0.5213 0.5213 0.5645 0.5645 0.4876 0.4876 0.2130 0.2981
free energy = -0.658438240325E+03 energy without entropy= -0.658494429344E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 38( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2500634E-05 (-0.2381990E-06)
number of electron 385.9999899 magnetization
augmentation part 19.0171549 magnetization
free energy = -0.658438237825E+03 energy without entropy= -0.658494432906E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9401 2 -85.5133 3 -86.4733 4 -86.0891 5 -86.3083
6 -86.0942 7 -85.8351 8 -86.2901 9 -86.5065 10 -86.6222
11 -86.5319 12 -86.2795 13 -86.7345 14 -85.9808 15 -86.1582
16 -86.3716 17 -86.5279 18 -87.0004 19 -85.6808 20 -86.4470
21 -86.2639 22 -86.8988 23 -86.8781 24 -86.5441 25 -85.6574
26 -72.5533 27 -72.6760 28 -72.6287 29 -72.2382 30 -72.3420
31 -72.5177 32 -72.9635 33 -72.6443 34 -72.7247 35 -72.6967
36 -72.4915 37 -72.4922 38 -72.6704 39 -73.0187 40 -72.6056
41 -72.6330 42 -72.5120 43 -72.7033 44 -72.6338 45 -72.9058
46 -72.8317 47 -72.6774 48 -72.8391 49 -72.6725 50 -72.1816
51 -72.7478 52 -72.6148 53 -72.7469 54 -72.8277 55 -72.5736
56 -73.0229 57 -50.1081 58 -50.0985 59 -50.6195 60 -50.1965
61 -49.9168 62 -49.5584 63 -50.0780 64 -64.7891 65 -64.4808
66 -64.4438 67 -64.4688 68 -64.6705 69 -64.4901 70 -64.4217
71 -64.9734 72 -28.8942 73 -35.6700 74 -35.7820 75 -35.8114
76 -33.8952 77 -35.2630 78 -35.6110 79 -34.4228 80 -34.3980
81 -33.7395 82 -34.3793 83 -34.1773 84 -34.1725 85 -34.5297
86 -33.9622 87 -34.0027 88 -34.4411 89 -35.1945 90 -34.2580
91 -34.1424 92 -32.7039 93 -32.6623 94 -32.8363 95 -32.8441
96 -32.4167 97 -32.5201 98 -32.7815 99 -34.1324 100 -35.6816
101 -35.1260
E-fermi : 2.5733 XC(G=0): -9.1500 alpha+bet :-10.1318
Fermi energy: 2.5732957688
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2296 2.00000
2 -17.9472 2.00000
3 -17.8616 2.00000
4 -17.7245 2.00000
5 -17.6162 2.00000
6 -17.4848 2.00000
7 -17.4294 2.00000
8 -17.3481 2.00000
9 -17.1719 2.00000
10 -17.1669 2.00000
11 -17.0501 2.00000
12 -16.9924 2.00000
13 -16.9201 2.00000
14 -16.8701 2.00000
15 -16.8026 2.00000
16 -16.7575 2.00000
17 -16.7043 2.00000
18 -16.6504 2.00000
19 -16.5938 2.00000
20 -16.5722 2.00000
21 -16.4913 2.00000
22 -16.4649 2.00000
23 -16.4474 2.00000
24 -16.3952 2.00000
25 -16.3778 2.00000
26 -16.3522 2.00000
27 -16.2710 2.00000
28 -16.2612 2.00000
29 -16.2305 2.00000
30 -16.1464 2.00000
31 -16.0107 2.00000
32 -13.9134 2.00000
33 -13.7333 2.00000
34 -13.2071 2.00000
35 -12.9694 2.00000
36 -12.9187 2.00000
37 -12.3774 2.00000
38 -12.3491 2.00000
39 -12.2228 2.00000
40 -9.9970 2.00000
41 -9.8958 2.00000
42 -9.5710 2.00000
43 -9.4646 2.00000
44 -9.2369 2.00000
45 -8.9078 2.00000
46 -8.4035 2.00000
47 -7.4894 2.00000
48 -7.3492 2.00000
49 -6.9506 2.00000
50 -6.9005 2.00000
51 -6.7676 2.00000
52 -6.5640 2.00000
53 -6.5178 2.00000
54 -6.4944 2.00000
55 -6.4005 2.00000
56 -6.1188 2.00000
57 -6.0229 2.00000
58 -5.9109 2.00000
59 -5.7214 2.00000
60 -5.5044 2.00000
61 -5.4535 2.00000
62 -5.3372 2.00000
63 -5.2900 2.00000
64 -5.1375 2.00000
65 -5.0839 2.00000
66 -4.9014 2.00000
67 -4.7628 2.00000
68 -4.7201 2.00000
69 -4.5957 2.00000
70 -4.5047 2.00000
71 -4.4597 2.00000
72 -4.4364 2.00000
73 -4.3642 2.00000
74 -4.2129 2.00000
75 -4.1413 2.00000
76 -4.0527 2.00000
77 -3.9826 2.00000
78 -3.9364 2.00000
79 -3.8726 2.00000
80 -3.8590 2.00000
81 -3.7956 2.00000
82 -3.7104 2.00000
83 -3.6628 2.00000
84 -3.5595 2.00000
85 -3.4943 2.00000
86 -3.4195 2.00000
87 -3.3559 2.00000
88 -3.3234 2.00000
89 -3.2915 2.00000
90 -3.2116 2.00000
91 -3.1773 2.00000
92 -3.0887 2.00000
93 -3.0694 2.00000
94 -3.0166 2.00000
95 -2.9135 2.00000
96 -2.8735 2.00000
97 -2.7777 2.00000
98 -2.7489 2.00000
99 -2.6628 2.00000
100 -2.6408 2.00000
101 -2.5511 2.00000
102 -2.5231 2.00000
103 -2.4040 2.00000
104 -2.3826 2.00000
105 -2.2980 2.00000
106 -2.2620 2.00000
107 -2.1954 2.00000
108 -2.1155 2.00000
109 -2.0911 2.00000
110 -2.0520 2.00000
111 -2.0049 2.00000
112 -1.9426 2.00000
113 -1.8695 2.00000
114 -1.7872 2.00000
115 -1.7744 2.00000
116 -1.7014 2.00000
117 -1.6455 2.00000
118 -1.6266 2.00000
119 -1.5764 2.00000
120 -1.5534 2.00000
121 -1.4998 2.00000
122 -1.4352 2.00000
123 -1.3957 2.00000
124 -1.3451 2.00000
125 -1.2805 2.00000
126 -1.2573 2.00000
127 -1.2251 2.00000
128 -1.1703 2.00000
129 -1.1376 2.00000
130 -1.1227 2.00000
131 -1.0706 2.00000
132 -1.0131 2.00000
133 -0.9696 2.00000
134 -0.9020 2.00000
135 -0.8449 2.00000
136 -0.8076 2.00000
137 -0.7986 2.00000
138 -0.7640 2.00000
139 -0.7363 2.00000
140 -0.6775 2.00000
141 -0.6408 2.00000
142 -0.6153 2.00000
143 -0.5667 2.00000
144 -0.5327 2.00000
145 -0.4843 2.00000
146 -0.4567 2.00000
147 -0.4348 2.00000
148 -0.4024 2.00000
149 -0.3698 2.00000
150 -0.3311 2.00000
151 -0.2900 2.00000
152 -0.2701 2.00000
153 -0.2120 2.00000
154 -0.1683 2.00000
155 -0.1438 2.00000
156 -0.0885 2.00000
157 -0.0576 2.00000
158 -0.0431 2.00000
159 -0.0297 2.00000
160 0.0476 2.00000
161 0.0885 2.00000
162 0.1119 2.00000
163 0.1443 2.00000
164 0.2008 2.00000
165 0.2590 2.00000
166 0.3004 2.00000
167 0.3431 2.00000
168 0.3863 2.00000
169 0.4069 2.00000
170 0.4771 2.00000
171 0.5278 2.00000
172 0.5870 2.00000
173 0.6511 2.00000
174 0.6727 2.00000
175 0.7680 2.00000
176 0.7934 2.00000
177 0.8174 2.00000
178 0.8312 2.00000
179 0.9622 2.00000
180 1.0000 2.00000
181 1.0743 2.00000
182 1.2766 2.00000
183 1.3123 2.00000
184 1.3915 2.00000
185 1.5045 2.00000
186 1.6668 2.00000
187 1.7355 2.00000
188 1.9898 2.00029
189 2.1753 2.01652
190 2.2775 2.05716
191 2.3163 2.06988
192 2.3967 2.01672
193 2.4612 1.80292
194 6.3410 -0.00000
195 6.7356 -0.00000
196 6.9970 -0.00000
197 7.1461 -0.00000
198 7.3267 -0.00000
199 7.6403 -0.00000
200 7.7613 -0.00000
201 7.8317 -0.00000
202 7.8798 -0.00000
203 8.0082 0.00000
204 8.1214 0.00000
205 8.1569 0.00000
206 8.2752 0.00000
207 8.3929 0.00000
208 8.4340 0.00000
209 8.5206 0.00000
210 8.6215 0.00000
211 8.6389 0.00000
212 8.7385 0.00000
213 8.8255 0.00000
214 8.9326 0.00000
215 8.9726 0.00000
216 8.9890 0.00000
217 9.1221 0.00000
218 9.1603 0.00000
219 9.2171 0.00000
220 9.2845 0.00000
221 9.3591 0.00000
222 9.3976 0.00000
223 9.4542 0.00000
224 9.5067 0.00000
225 9.5523 0.00000
226 9.5948 0.00000
227 9.6798 0.00000
228 9.7756 0.00000
229 9.8357 0.00000
230 9.8678 0.00000
231 9.9019 0.00000
232 9.9208 0.00000
233 10.0353 0.00000
234 10.0631 0.00000
235 10.1558 0.00000
236 10.1614 0.00000
237 10.3027 0.00000
238 10.3250 0.00000
239 10.3851 0.00000
240 10.4053 0.00000
241 10.4515 0.00000
242 10.5028 0.00000
243 10.5603 0.00000
244 10.5782 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2184 2.00000
2 -17.9634 2.00000
3 -17.8719 2.00000
4 -17.7465 2.00000
5 -17.5856 2.00000
6 -17.4531 2.00000
7 -17.4112 2.00000
8 -17.3444 2.00000
9 -17.2540 2.00000
10 -17.1520 2.00000
11 -17.0306 2.00000
12 -16.9749 2.00000
13 -16.9393 2.00000
14 -16.8794 2.00000
15 -16.7930 2.00000
16 -16.7733 2.00000
17 -16.6976 2.00000
18 -16.6264 2.00000
19 -16.5994 2.00000
20 -16.5813 2.00000
21 -16.4907 2.00000
22 -16.4644 2.00000
23 -16.4296 2.00000
24 -16.4058 2.00000
25 -16.3825 2.00000
26 -16.3515 2.00000
27 -16.2693 2.00000
28 -16.2451 2.00000
29 -16.2414 2.00000
30 -16.1558 2.00000
31 -16.0080 2.00000
32 -13.9119 2.00000
33 -13.7270 2.00000
34 -13.2038 2.00000
35 -12.9813 2.00000
36 -12.9195 2.00000
37 -12.3768 2.00000
38 -12.3427 2.00000
39 -12.2332 2.00000
40 -9.9982 2.00000
41 -9.8976 2.00000
42 -9.5687 2.00000
43 -9.4640 2.00000
44 -9.2398 2.00000
45 -8.9075 2.00000
46 -8.3866 2.00000
47 -7.4516 2.00000
48 -7.2951 2.00000
49 -7.0772 2.00000
50 -6.8576 2.00000
51 -6.7336 2.00000
52 -6.6489 2.00000
53 -6.4743 2.00000
54 -6.4617 2.00000
55 -6.2981 2.00000
56 -6.1541 2.00000
57 -6.0910 2.00000
58 -6.0087 2.00000
59 -5.7315 2.00000
60 -5.5614 2.00000
61 -5.4436 2.00000
62 -5.3675 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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26.118 36.447 -0.006 0.013 0.004 -0.011 0.025 0.008
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0.006 0.008 0.004 -0.000 7.868 0.008 0.000 14.677
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 492.47108 492.47108 492.47108
Ewald -4427.60209 -3994.71722 -3719.85691 463.59094 -205.75938 209.56518
Hartree 2476.29860 2646.86164 2902.89964 34.49134 -101.02867 60.77450
E(xc) -1667.42141 -1667.16503 -1667.87724 0.43839 -0.42936 0.63657
Local -3361.64925 -3905.44925 -4454.68835 -448.87161 300.71535 -232.87318
n-local -137.73651 -120.98505 -127.63583 18.18822 -0.37964 -4.18330
augment 95.15129 91.81572 91.09724 -4.04671 -0.21479 -0.98938
Kinetic 6555.16284 6462.85466 6486.31951 -83.47579 7.77412 -31.50185
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.6745416 5.6865354 2.7291471 -19.6852191 0.6776365 1.4285450
in kB 37.6945490 8.6871477 4.1692353 -30.0725123 1.0352048 2.1823448
external PRESSURE = 16.8503107 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.189E+02 -.351E+02 0.362E+02 -.206E+02 0.387E+02 -.398E+02 0.170E+01 -.371E+01 0.360E+01 0.507E-02 -.107E-02 0.639E-02
0.269E+02 -.114E+02 0.278E+02 -.309E+02 0.141E+02 -.304E+02 0.401E+01 -.271E+01 0.259E+01 -.480E-02 0.144E-02 0.442E-02
-.140E+02 0.580E+00 -.375E+02 0.163E+02 -.112E+01 0.422E+02 -.225E+01 0.591E+00 -.484E+01 -.183E-02 -.491E-02 0.170E-02
-.126E+02 0.377E+02 0.649E+01 0.149E+02 -.427E+02 -.733E+01 -.229E+01 0.498E+01 0.858E+00 0.338E-02 -.428E-03 -.740E-03
-.354E+02 -.160E+02 -.358E+00 0.400E+02 0.190E+02 0.690E+00 -.454E+01 -.298E+01 -.219E+00 -.831E-03 0.335E-03 0.162E-02
-.259E+02 -.226E+02 -.110E+02 0.301E+02 0.240E+02 0.137E+02 -.433E+01 -.152E+01 -.270E+01 -.531E-02 0.731E-04 -.126E-01
0.416E+02 0.338E+01 -.301E+02 -.461E+02 -.511E+01 0.332E+02 0.434E+01 0.173E+01 -.312E+01 0.783E-02 0.453E-02 -.946E-03
0.177E+02 0.290E+02 -.164E+02 -.200E+02 -.334E+02 0.188E+02 0.235E+01 0.440E+01 -.242E+01 -.252E-02 -.239E-02 0.353E-02
0.186E+02 -.585E+02 -.135E+02 -.194E+02 0.658E+02 0.148E+02 0.743E+00 -.720E+01 -.127E+01 0.293E-03 -.729E-02 -.290E-02
-.233E+01 -.454E+02 0.213E+00 0.662E+00 0.503E+02 -.359E+00 0.170E+01 -.503E+01 0.198E+00 0.535E-03 -.122E-02 -.710E-03
0.308E+02 0.153E+02 0.281E+02 -.355E+02 -.155E+02 -.307E+02 0.470E+01 0.277E+00 0.257E+01 -.556E-03 -.101E-02 -.863E-03
0.289E+02 -.711E+01 0.549E+01 -.305E+02 0.999E+01 -.556E+01 0.157E+01 -.291E+01 0.837E-01 0.190E-02 -.658E-02 0.285E-02
0.595E+01 0.286E+01 0.125E+02 -.590E+01 -.301E+01 -.155E+02 -.378E-01 0.145E+00 0.297E+01 -.245E-02 -.178E-02 0.303E-02
-.133E+01 0.727E+01 -.697E+01 0.306E+01 -.999E+01 0.760E+01 -.157E+01 0.280E+01 -.635E+00 0.638E-03 -.814E-02 -.306E-02
0.167E+02 0.150E+02 0.486E+01 -.184E+02 -.175E+02 -.540E+01 0.181E+01 0.256E+01 0.757E+00 0.879E-03 -.127E-02 -.330E-02
-.556E+01 -.217E+02 -.212E+02 0.691E+01 0.243E+02 0.225E+02 -.143E+01 -.253E+01 -.110E+01 0.183E-02 0.477E-02 -.497E-02
0.111E+02 0.543E+01 -.248E+02 -.123E+02 -.421E+01 0.277E+02 0.120E+01 -.119E+01 -.284E+01 0.701E-03 -.813E-02 -.521E-02
0.177E+02 -.221E+02 -.174E+02 -.195E+02 0.248E+02 0.183E+02 0.162E+01 -.271E+01 -.914E+00 0.248E-02 0.766E-02 -.825E-02
-.281E+02 -.349E+02 -.217E+02 0.290E+02 0.391E+02 0.246E+02 -.882E+00 -.439E+01 -.284E+01 -.689E-03 0.244E-02 -.157E-02
0.186E+02 -.144E+02 0.539E+02 -.203E+02 0.157E+02 -.604E+02 0.186E+01 -.125E+01 0.661E+01 0.464E-02 -.190E-02 -.516E-02
-.357E+02 0.127E+02 0.103E+02 0.418E+02 -.144E+02 -.128E+02 -.596E+01 0.165E+01 0.259E+01 0.150E-02 0.108E-01 -.601E-02
-----------------------------------------------------------------------------------------------
0.517E+02 -.114E+03 -.727E+01 0.504E-12 0.190E-12 0.322E-12 -.517E+02 0.114E+03 0.719E+01 -.122E-01 0.258E-01 0.793E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83128 6.82171 9.06968 0.021119 -0.083148 0.117225
7.92568 5.92763 7.19754 -0.039844 -0.087884 -0.060692
3.90416 4.35219 0.50230 0.073391 -0.094838 0.192446
2.34496 7.60191 2.38021 -0.013805 0.132447 -0.061570
7.02571 8.27170 0.33243 -0.156618 0.002890 -0.034259
5.62526 5.72217 7.21630 0.070275 -0.019155 -0.081334
2.38025 1.18235 4.78842 -0.002320 -0.037822 0.137921
5.58368 4.32731 3.06405 -0.177878 -0.136384 0.025944
5.41330 0.95646 9.48320 0.043899 -0.012611 -0.069848
0.41828 5.00288 5.35008 -0.072506 -0.088648 0.028396
4.48167 0.22584 6.86474 -0.181019 0.076272 -0.027845
2.24675 2.30877 9.81062 0.010320 0.111088 -0.108575
9.88975 1.52632 8.80157 0.021791 -0.025229 -0.084146
8.61592 8.82486 4.02602 -0.026594 0.191885 0.063051
5.88607 1.54197 2.15760 -0.189457 0.248162 0.089327
9.92046 6.93647 0.46870 0.035252 -0.009622 0.166411
8.83518 3.83377 7.33072 0.025103 -0.094854 -0.008388
6.06895 2.74119 7.22146 0.026561 -0.097212 -0.091265
1.76276 0.54239 1.94284 0.106085 0.060021 0.043013
5.60332 8.07826 5.39945 0.037835 0.107819 -0.122858
0.16842 9.85375 6.29890 0.136681 -0.017850 -0.177163
4.99295 8.83916 2.58695 -0.020925 0.099377 0.041620
0.19594 7.26895 7.62712 0.029259 0.017847 -0.186403
8.48422 5.79653 3.01074 -0.162157 0.080044 0.020852
9.00381 1.45131 1.66936 -0.013210 0.061636 0.057235
6.35474 6.96807 9.73098 0.071571 0.052112 -0.103416
3.89460 5.80010 9.93138 0.017627 0.077169 -0.030464
5.26219 4.28228 1.42081 -0.142630 0.094740 -0.029928
2.62033 0.42151 3.32707 0.011483 0.062142 0.024920
2.49947 0.98236 0.56336 -0.023793 -0.022844 -0.026112
3.66657 3.13839 9.53911 0.032665 0.055373 -0.071384
5.21585 4.12552 7.06053 -0.126011 -0.018007 -0.024997
6.25528 8.19029 1.79370 0.028469 -0.113462 -0.203316
5.38572 6.51866 5.80094 -0.061777 -0.043316 -0.030534
4.18918 0.53755 8.45238 0.053628 -0.009115 0.177607
4.93547 1.31912 0.83049 0.014232 -0.039697 0.069527
8.56716 7.40650 3.24435 0.029366 -0.009408 -0.021250
6.16382 2.26674 8.77329 0.004168 -0.025040 -0.002991
5.47075 1.47403 6.35725 -0.015117 0.028027 0.088486
0.49770 6.71534 9.13534 0.027850 -0.012409 0.129315
1.34223 1.77096 8.54484 0.082053 -0.007550 -0.016845
0.91355 8.71337 7.31076 0.133421 0.030970 0.055724
8.69675 7.34773 7.59737 -0.098900 0.103694 0.035440
1.08821 7.24449 1.39301 -0.003762 -0.029146 -0.079320
7.56429 3.03065 6.61568 -0.079566 -0.029120 -0.021197
9.20436 3.02805 8.70605 -0.012430 0.021513 0.080359
6.97706 5.16322 3.28320 0.018498 0.297548 -0.020074
4.70870 8.11934 4.02338 -0.073158 -0.097874 0.148839
5.11795 8.87372 6.77006 -0.117243 0.069597 0.155037
9.87920 8.80255 5.10356 0.002816 -0.077893 0.009959
3.57059 8.59962 1.77556 -0.050816 -0.104060 -0.138659
5.57653 0.15031 2.97929 0.062916 0.134794 -0.161878
0.61425 6.19370 6.47323 0.016456 -0.068479 -0.069411
10.09662 3.69603 6.26623 0.015851 0.149627 -0.087730
9.50951 5.15137 4.10560 -0.116530 0.057880 0.072780
9.63934 0.96625 0.18520 0.111002 -0.165947 -0.102691
6.68803 9.78549 9.47398 -0.068765 0.032027 0.132124
8.88919 0.31248 3.14567 0.024398 -0.024426 -0.044150
1.40097 3.71127 0.52381 0.022187 -0.023833 0.123007
9.13797 0.40783 7.51649 -0.001762 0.042649 0.020070
7.18613 8.95516 5.18837 0.132859 0.028266 -0.015146
7.39811 2.23251 1.40348 0.001915 0.181175 -0.189397
8.92597 5.53298 1.21361 0.106502 0.030084 -0.054378
8.74964 8.20515 0.39143 0.126391 -0.000193 -0.032386
3.21323 0.10222 5.80706 0.190917 0.023437 0.093006
1.83387 4.83255 4.48552 0.230613 -0.198880 0.108935
4.24691 4.84574 3.98111 0.034843 0.013274 0.031783
5.67760 2.66635 3.44577 -0.035256 -0.176358 -0.128307
0.79245 1.06100 5.42983 0.017069 0.085160 0.058405
3.16109 2.69176 4.71359 -0.069334 -0.006446 0.053978
2.45992 4.20470 1.41767 -0.109138 -0.058073 -0.151602
3.09212 4.09362 4.45187 -0.191043 -0.101556 -0.230212
9.13384 9.13173 0.17149 0.043203 -0.055210 0.058452
2.86216 9.31090 5.71503 0.061370 -0.161154 0.027352
5.87930 2.34513 4.39273 -0.048797 -0.106439 -0.017557
7.24627 2.65042 0.40532 -0.008209 -0.297041 -0.167503
0.41769 1.96155 5.75923 -0.018726 -0.029036 -0.014406
2.21158 5.07852 1.88314 -0.033198 -0.053899 -0.037114
6.68586 9.38168 8.44824 0.003614 -0.001008 -0.000853
8.10607 0.89840 3.67734 0.066392 0.058173 -0.027823
1.06034 4.46965 9.95446 0.008137 -0.108846 -0.028869
8.33890 0.95613 7.00606 -0.045565 0.069664 0.036152
7.63858 8.83742 6.18682 -0.002372 0.044704 -0.087667
9.38148 4.55429 1.05867 -0.029230 -0.037476 0.023565
7.60337 0.22237 9.52999 0.071804 0.003217 0.114571
9.80331 0.62178 3.69550 -0.122180 -0.038935 0.012358
0.54915 3.38715 1.11922 -0.157247 -0.000085 0.008705
8.68076 9.70330 8.00489 -0.003355 -0.000097 0.056150
4.13977 5.84416 4.13746 -0.012264 0.054265 -0.029635
6.82134 9.99703 5.15446 0.026598 -0.069240 0.050328
7.95727 5.49675 0.68535 0.013082 0.025659 -0.058913
4.14107 8.12759 9.04406 -0.052194 -0.039696 0.017976
7.98917 5.86093 5.70797 0.012887 -0.001823 -0.030432
3.00304 6.31554 2.61118 0.154685 0.068863 -0.008521
0.99662 9.47348 1.64939 0.132845 0.039555 0.212270
9.72195 2.65101 2.13275 -0.078629 0.103741 0.252071
1.81364 8.14387 3.64181 -0.033882 0.027013 0.021118
0.91936 1.67858 2.28935 -0.151839 0.009651 -0.003643
7.57676 3.13222 2.01192 0.007297 -0.156030 -0.011220
1.56660 5.02489 3.51843 0.162726 0.083964 0.086246
4.07863 2.41650 4.32440 0.227076 -0.024814 0.096217
-----------------------------------------------------------------------------------
total drift: 0.010746 0.002279 -0.002900
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.4382378247 eV
energy without entropy= -658.4944329057 energy(sigma->0) = -658.45696952
d Force = 0.5499526E-01[ 0.226E-01, 0.874E-01] d Energy = 0.5514627E-01-0.151E-03
d Force = 0.7825210E+01[ 0.799E+01, 0.766E+01] d Ewald = 0.7825656E+01-0.446E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055146 1 .order -0.054995 -0.087413 -0.022577
(g-gl).g = 0.217E+00 g.g = 0.207E+00 gl.gl = 0.211E+00
g(Force) = 0.207E+00 g(Stress)= 0.000E+00 ortho =-0.106E-01
gamma = 1.02671
trial = 0.44523
opt step = 0.59742 (harmonic = 0.60027) maximal distance =0.05478036
next E = -658.442102 (d E = -0.05901)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1032330E-02 (-0.3750557E+00)
number of electron 385.9999928 magnetization
augmentation part 19.0154835 magnetization
free energy = -0.658437207996E+03 energy without entropy= -0.658493393466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) :-0.5815854E-02 (-0.7338711E-02)
number of electron 385.9999928 magnetization
augmentation part 19.0171342 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8775
0.8775
free energy = -0.658443023849E+03 energy without entropy= -0.658498933875E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.6370628E-03 (-0.1783457E-03)
number of electron 385.9999928 magnetization
augmentation part 19.0164341 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4671
1.0006 1.9336
free energy = -0.658442386787E+03 energy without entropy= -0.658498178504E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) : 0.2429561E-03 (-0.1384965E-03)
number of electron 385.9999928 magnetization
augmentation part 19.0162227 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3074
2.1516 0.8852 0.8852
free energy = -0.658442143831E+03 energy without entropy= -0.658497982916E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) :-0.9397696E-05 (-0.3104672E-04)
number of electron 385.9999928 magnetization
augmentation part 19.0161588 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2351
2.2820 0.9461 0.9461 0.7663
free energy = -0.658442153228E+03 energy without entropy= -0.658497878827E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 39( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4376
total energy-change (2. order) : 0.2806908E-05 (-0.8531176E-05)
number of electron 385.9999928 magnetization
augmentation part 19.0161588 magnetization
free energy = -0.658442150421E+03 energy without entropy= -0.658497875136E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9440 2 -85.5176 3 -86.4745 4 -86.0897 5 -86.3106
6 -86.1003 7 -85.8155 8 -86.2968 9 -86.5142 10 -86.6169
11 -86.5185 12 -86.2847 13 -86.7403 14 -85.9724 15 -86.1632
16 -86.3989 17 -86.5287 18 -87.0055 19 -85.6802 20 -86.4514
21 -86.2527 22 -86.8964 23 -86.8761 24 -86.5531 25 -85.6543
26 -72.5598 27 -72.6754 28 -72.6302 29 -72.2290 30 -72.3475
31 -72.5203 32 -72.9784 33 -72.6385 34 -72.7361 35 -72.6908
36 -72.4900 37 -72.4908 38 -72.6794 39 -73.0056 40 -72.6305
41 -72.6319 42 -72.4948 43 -72.7102 44 -72.6473 45 -72.9070
46 -72.8386 47 -72.6830 48 -72.8340 49 -72.6679 50 -72.1729
51 -72.7394 52 -72.6082 53 -72.7395 54 -72.8162 55 -72.5795
56 -73.0279 57 -50.1116 58 -50.0920 59 -50.6305 60 -50.1962
61 -49.9147 62 -49.5648 63 -50.0906 64 -64.8005 65 -64.4491
66 -64.4549 67 -64.4762 68 -64.6671 69 -64.4639 70 -64.4229
71 -64.9764 72 -28.8987 73 -35.6683 74 -35.7734 75 -35.8259
76 -33.8831 77 -35.2203 78 -35.6147 79 -34.4239 80 -34.3833
81 -33.7431 82 -34.3704 83 -34.1752 84 -34.1760 85 -34.5378
86 -33.9485 87 -34.0038 88 -34.4361 89 -35.2382 90 -34.2512
91 -34.1493 92 -32.6970 93 -32.6662 94 -32.8388 95 -32.8540
96 -32.4082 97 -32.5221 98 -32.7800 99 -34.1250 100 -35.6852
101 -35.1337
E-fermi : 2.5706 XC(G=0): -9.1506 alpha+bet :-10.1318
Fermi energy: 2.5706225805
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2287 2.00000
2 -17.9417 2.00000
3 -17.8610 2.00000
4 -17.7264 2.00000
5 -17.6183 2.00000
6 -17.4834 2.00000
7 -17.4318 2.00000
8 -17.3524 2.00000
9 -17.1703 2.00000
10 -17.1687 2.00000
11 -17.0505 2.00000
12 -16.9967 2.00000
13 -16.9197 2.00000
14 -16.8694 2.00000
15 -16.8016 2.00000
16 -16.7561 2.00000
17 -16.7011 2.00000
18 -16.6532 2.00000
19 -16.5956 2.00000
20 -16.5710 2.00000
21 -16.4913 2.00000
22 -16.4614 2.00000
23 -16.4473 2.00000
24 -16.3943 2.00000
25 -16.3772 2.00000
26 -16.3477 2.00000
27 -16.2754 2.00000
28 -16.2694 2.00000
29 -16.2366 2.00000
30 -16.1441 2.00000
31 -16.0010 2.00000
32 -13.9134 2.00000
33 -13.7311 2.00000
34 -13.1817 2.00000
35 -12.9678 2.00000
36 -12.9257 2.00000
37 -12.3524 2.00000
38 -12.3382 2.00000
39 -12.2351 2.00000
40 -9.9860 2.00000
41 -9.8937 2.00000
42 -9.5697 2.00000
43 -9.4636 2.00000
44 -9.2323 2.00000
45 -8.9000 2.00000
46 -8.4054 2.00000
47 -7.4920 2.00000
48 -7.3499 2.00000
49 -6.9478 2.00000
50 -6.9035 2.00000
51 -6.7660 2.00000
52 -6.5652 2.00000
53 -6.5150 2.00000
54 -6.4964 2.00000
55 -6.4018 2.00000
56 -6.1162 2.00000
57 -6.0226 2.00000
58 -5.9115 2.00000
59 -5.7175 2.00000
60 -5.5024 2.00000
61 -5.4515 2.00000
62 -5.3346 2.00000
63 -5.2928 2.00000
64 -5.1377 2.00000
65 -5.0839 2.00000
66 -4.9042 2.00000
67 -4.7646 2.00000
68 -4.7170 2.00000
69 -4.5981 2.00000
70 -4.5042 2.00000
71 -4.4571 2.00000
72 -4.4326 2.00000
73 -4.3688 2.00000
74 -4.2140 2.00000
75 -4.1416 2.00000
76 -4.0487 2.00000
77 -3.9811 2.00000
78 -3.9360 2.00000
79 -3.8764 2.00000
80 -3.8597 2.00000
81 -3.7954 2.00000
82 -3.7073 2.00000
83 -3.6584 2.00000
84 -3.5596 2.00000
85 -3.4918 2.00000
86 -3.4113 2.00000
87 -3.3561 2.00000
88 -3.3233 2.00000
89 -3.2875 2.00000
90 -3.2108 2.00000
91 -3.1781 2.00000
92 -3.0867 2.00000
93 -3.0688 2.00000
94 -3.0165 2.00000
95 -2.9099 2.00000
96 -2.8718 2.00000
97 -2.7776 2.00000
98 -2.7470 2.00000
99 -2.6599 2.00000
100 -2.6369 2.00000
101 -2.5533 2.00000
102 -2.5243 2.00000
103 -2.4056 2.00000
104 -2.3809 2.00000
105 -2.2938 2.00000
106 -2.2565 2.00000
107 -2.1954 2.00000
108 -2.1181 2.00000
109 -2.0919 2.00000
110 -2.0529 2.00000
111 -2.0048 2.00000
112 -1.9430 2.00000
113 -1.8686 2.00000
114 -1.7856 2.00000
115 -1.7739 2.00000
116 -1.6993 2.00000
117 -1.6477 2.00000
118 -1.6257 2.00000
119 -1.5746 2.00000
120 -1.5559 2.00000
121 -1.4979 2.00000
122 -1.4328 2.00000
123 -1.3966 2.00000
124 -1.3431 2.00000
125 -1.2802 2.00000
126 -1.2605 2.00000
127 -1.2254 2.00000
128 -1.1704 2.00000
129 -1.1390 2.00000
130 -1.1204 2.00000
131 -1.0691 2.00000
132 -1.0125 2.00000
133 -0.9725 2.00000
134 -0.9033 2.00000
135 -0.8415 2.00000
136 -0.8106 2.00000
137 -0.7978 2.00000
138 -0.7637 2.00000
139 -0.7339 2.00000
140 -0.6780 2.00000
141 -0.6413 2.00000
142 -0.6185 2.00000
143 -0.5690 2.00000
144 -0.5346 2.00000
145 -0.4852 2.00000
146 -0.4553 2.00000
147 -0.4305 2.00000
148 -0.4013 2.00000
149 -0.3671 2.00000
150 -0.3307 2.00000
151 -0.2871 2.00000
152 -0.2675 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4428.03957 -3996.27600 -3720.60992 460.23676 -205.84073 211.01471
Hartree 2475.60465 2645.79961 2902.14602 33.96749 -100.93352 61.26671
E(xc) -1667.35231 -1667.09052 -1667.81131 0.43421 -0.42902 0.64264
Local -3360.43333 -3902.65436 -4453.30521 -445.42443 300.67088 -234.76295
n-local -137.81169 -121.12430 -127.60893 18.02352 -0.34627 -4.17509
augment 95.15352 91.82213 91.10478 -4.02404 -0.21606 -0.99330
Kinetic 6554.77334 6462.40944 6486.07424 -82.82236 7.70419 -31.53149
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 24.3656837 5.3570810 2.4607428 -19.6088376 0.6094715 1.4612187
in kB 37.2227162 8.1838503 3.7592021 -29.9558266 0.9310712 2.2322596
external PRESSURE = 16.3885895 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.103E+03 -.311E+02 0.227E+02 -.106E+03 0.278E+02 -.262E+02 0.314E+01 0.332E+01 0.366E+01 0.110E-02 0.425E-02 -.319E-03
0.120E+02 0.363E+01 0.123E+02 -.964E+01 -.345E+01 -.130E+02 -.240E+01 -.136E+00 0.736E+00 -.324E-02 -.632E-03 0.150E-02
-.271E+02 -.867E+01 -.469E+01 0.283E+02 0.598E+01 0.980E+00 -.981E+00 0.273E+01 0.368E+01 -.119E-02 -.990E-03 -.549E-03
-.682E+02 -.243E+02 -.724E+01 0.677E+02 0.213E+02 0.662E+01 0.419E+00 0.317E+01 0.407E+00 0.342E-02 0.103E-01 -.675E-02
-.127E+02 0.501E+02 0.277E+02 0.144E+02 -.485E+02 -.265E+02 -.155E+01 -.163E+01 -.125E+01 -.230E-02 -.268E-02 0.196E-03
-.399E+02 -.116E+02 -.536E+01 0.381E+02 0.517E+01 0.955E+01 0.206E+01 0.645E+01 -.422E+01 -.479E-02 -.397E-02 -.285E-03
0.569E+02 0.396E+02 -.302E+02 -.557E+02 -.316E+02 0.297E+02 -.890E+00 -.777E+01 0.701E+00 -.857E-02 -.887E-02 0.210E-02
-.389E+01 -.451E+02 -.324E+02 0.948E+01 0.482E+02 0.412E+02 -.532E+01 -.325E+01 -.875E+01 -.693E-02 0.178E-03 -.356E-02
0.135E+02 -.580E+02 -.398E+02 -.118E+02 0.519E+02 0.420E+02 -.161E+01 0.593E+01 -.217E+01 -.216E-02 0.606E-02 0.417E-02
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0.404E+02 -.457E+02 0.349E+02 -.434E+02 0.404E+02 -.426E+02 0.292E+01 0.534E+01 0.784E+01 0.340E-03 -.456E-03 -.397E-02
0.607E+02 -.229E+02 -.692E+02 -.670E+02 0.262E+02 0.774E+02 0.623E+01 -.325E+01 -.812E+01 -.613E-03 -.579E-04 0.675E-02
0.481E+02 -.312E+02 -.982E+02 -.413E+02 0.184E+02 0.111E+03 -.700E+01 0.128E+02 -.130E+02 -.642E-03 0.566E-02 -.488E-02
0.265E+02 -.215E+02 -.437E+02 -.268E+02 0.212E+02 0.431E+02 0.987E-01 0.209E+00 0.289E+00 -.586E-03 0.371E-02 0.654E-04
-.305E+02 -.439E+02 0.980E+01 0.332E+02 0.500E+02 -.111E+02 -.265E+01 -.626E+01 0.140E+01 -.140E-03 -.384E-03 -.692E-04
0.293E+02 0.738E+02 0.173E+00 -.317E+02 -.808E+02 -.851E+00 0.238E+01 0.675E+01 0.690E+00 -.981E-06 0.363E-03 0.896E-04
-.287E+02 0.132E+02 -.537E+02 0.301E+02 -.156E+02 0.604E+02 -.146E+01 0.227E+01 -.664E+01 0.728E-03 0.716E-03 -.553E-03
-.122E+02 -.312E+02 0.305E+02 0.114E+02 0.331E+02 -.356E+02 0.763E+00 -.221E+01 0.504E+01 0.577E-03 0.141E-02 0.502E-03
0.202E+02 -.448E+02 -.515E+01 -.226E+02 0.507E+02 0.725E+01 0.247E+01 -.603E+01 -.215E+01 0.154E-03 -.130E-03 -.168E-03
0.239E+02 -.509E+02 -.297E+02 -.256E+02 0.569E+02 0.329E+02 0.167E+01 -.605E+01 -.322E+01 -.151E-03 0.658E-04 -.122E-02
-.676E+01 0.214E+02 0.387E+02 0.675E+01 -.234E+02 -.437E+02 0.392E-02 0.197E+01 0.497E+01 0.520E-03 -.507E-03 0.389E-03
0.167E+02 -.332E+02 -.260E+02 -.201E+02 0.359E+02 0.285E+02 0.350E+01 -.264E+01 -.251E+01 -.567E-04 -.147E-03 -.358E-03
0.188E+02 -.351E+02 0.363E+02 -.205E+02 0.387E+02 -.399E+02 0.167E+01 -.370E+01 0.361E+01 0.680E-06 0.941E-03 0.275E-03
0.268E+02 -.113E+02 0.278E+02 -.308E+02 0.141E+02 -.304E+02 0.401E+01 -.271E+01 0.259E+01 -.371E-03 -.106E-04 0.538E-03
-.141E+02 0.616E+00 -.374E+02 0.164E+02 -.116E+01 0.422E+02 -.225E+01 0.591E+00 -.483E+01 -.120E-03 -.367E-03 0.386E-03
-.127E+02 0.376E+02 0.649E+01 0.150E+02 -.426E+02 -.732E+01 -.230E+01 0.497E+01 0.858E+00 -.372E-03 -.243E-04 -.118E-03
-.354E+02 -.160E+02 -.522E+00 0.400E+02 0.190E+02 0.877E+00 -.454E+01 -.299E+01 -.236E+00 0.236E-03 -.379E-03 0.104E-03
-.261E+02 -.224E+02 -.109E+02 0.303E+02 0.239E+02 0.136E+02 -.434E+01 -.151E+01 -.268E+01 -.469E-04 0.293E-04 -.355E-03
0.415E+02 0.333E+01 -.300E+02 -.460E+02 -.504E+01 0.331E+02 0.435E+01 0.171E+01 -.311E+01 -.401E-03 0.829E-03 -.231E-03
0.176E+02 0.290E+02 -.164E+02 -.199E+02 -.334E+02 0.188E+02 0.235E+01 0.439E+01 -.242E+01 -.540E-03 -.599E-03 0.724E-03
0.188E+02 -.589E+02 -.135E+02 -.196E+02 0.664E+02 0.147E+02 0.771E+00 -.728E+01 -.126E+01 -.345E-03 0.731E-03 0.355E-04
-.234E+01 -.453E+02 0.185E+00 0.676E+00 0.502E+02 -.330E+00 0.169E+01 -.502E+01 0.196E+00 0.358E-04 -.308E-03 -.121E-04
0.307E+02 0.152E+02 0.281E+02 -.354E+02 -.154E+02 -.307E+02 0.470E+01 0.274E+00 0.257E+01 -.252E-03 -.375E-03 -.470E-04
0.289E+02 -.706E+01 0.542E+01 -.305E+02 0.990E+01 -.548E+01 0.157E+01 -.290E+01 0.830E-01 -.192E-03 -.759E-03 0.387E-03
0.590E+01 0.279E+01 0.125E+02 -.585E+01 -.294E+01 -.155E+02 -.418E-01 0.148E+00 0.297E+01 0.943E-04 -.104E-03 -.474E-04
-.139E+01 0.736E+01 -.696E+01 0.313E+01 -.101E+02 0.759E+01 -.158E+01 0.280E+01 -.632E+00 -.689E-03 0.900E-04 -.743E-03
0.167E+02 0.150E+02 0.497E+01 -.184E+02 -.176E+02 -.552E+01 0.181E+01 0.257E+01 0.768E+00 0.286E-05 -.690E-03 -.483E-03
-.576E+01 -.216E+02 -.213E+02 0.714E+01 0.243E+02 0.226E+02 -.144E+01 -.253E+01 -.113E+01 -.402E-03 0.865E-03 -.984E-03
0.111E+02 0.543E+01 -.248E+02 -.123E+02 -.421E+01 0.277E+02 0.120E+01 -.119E+01 -.285E+01 0.851E-04 -.902E-03 -.676E-03
0.177E+02 -.221E+02 -.174E+02 -.195E+02 0.249E+02 0.183E+02 0.162E+01 -.272E+01 -.921E+00 -.118E-03 0.253E-03 -.719E-03
-.279E+02 -.349E+02 -.213E+02 0.288E+02 0.391E+02 0.241E+02 -.861E+00 -.441E+01 -.281E+01 0.590E-03 0.123E-02 -.122E-02
0.183E+02 -.151E+02 0.538E+02 -.199E+02 0.165E+02 -.603E+02 0.183E+01 -.134E+01 0.659E+01 -.614E-03 0.578E-03 -.883E-03
-.361E+02 0.126E+02 0.100E+02 0.423E+02 -.143E+02 -.125E+02 -.601E+01 0.164E+01 0.255E+01 0.945E-03 0.750E-04 0.158E-03
-----------------------------------------------------------------------------------------------
0.523E+02 -.115E+03 -.638E+01 -.185E-12 -.165E-12 -.183E-12 -.523E+02 0.115E+03 0.637E+01 0.226E-01 -.107E-01 0.803E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83149 6.82128 9.06712 -0.008997 -0.065881 0.122033
7.92355 5.92784 7.19804 -0.021758 -0.100307 -0.062490
3.90458 4.35062 0.50218 0.087383 -0.083528 0.217226
2.34527 7.60281 2.38093 0.028133 0.153390 -0.046787
7.02638 8.26940 0.33124 -0.219408 0.033435 -0.009521
5.62439 5.72266 7.21313 0.069460 0.005347 -0.054850
2.38023 1.18112 4.78790 -0.009940 -0.073264 0.170762
5.58249 4.32757 3.06698 -0.200358 -0.195160 0.051194
5.41479 0.95742 9.48412 0.018273 -0.029781 -0.108289
0.41651 5.00191 5.34993 -0.095517 -0.121084 0.067739
4.48197 0.22486 6.86675 -0.278281 0.073196 -0.119619
2.24625 2.30664 9.81102 0.011978 0.125766 -0.134065
9.88890 1.52654 8.80234 0.032747 -0.061030 -0.093222
8.61397 8.82458 4.02506 -0.027351 0.230960 0.085769
5.89175 1.54517 2.15719 -0.197854 0.262556 0.086949
9.92140 6.93528 0.46845 0.009774 -0.014836 0.203303
8.83397 3.83386 7.33177 0.057574 -0.087478 -0.052903
6.06862 2.74310 7.22186 0.025477 -0.178768 -0.167069
1.76448 0.54100 1.94164 0.149835 0.051767 0.084612
5.60311 8.07810 5.39891 -0.005851 0.135547 -0.138692
0.16659 9.85257 6.29785 0.174688 0.013234 -0.185386
4.99467 8.84088 2.58618 -0.023933 0.130338 0.026118
0.19475 7.26699 7.62888 0.077138 0.072827 -0.333632
8.48217 5.79532 3.01230 -0.163539 0.128697 0.028356
9.00119 1.45412 1.66957 0.019086 0.050600 0.104463
6.35514 6.96792 9.72728 0.080866 0.048186 -0.102770
3.89881 5.79831 9.93211 0.023163 0.096347 -0.048950
5.26135 4.27942 1.42395 -0.164127 0.097090 -0.036845
2.62248 0.42088 3.32737 -0.004289 0.058600 -0.022626
2.50261 0.98097 0.56299 -0.030977 -0.022325 -0.033072
3.66636 3.13719 9.54030 0.026376 0.042125 -0.085637
5.21596 4.12657 7.06127 -0.145571 -0.031078 -0.038222
6.25414 8.18652 1.79297 0.041506 -0.114409 -0.235307
5.38581 6.51756 5.79718 -0.067379 -0.024311 -0.037170
4.18928 0.53786 8.45280 0.079822 0.005200 0.239577
4.93797 1.32066 0.83143 0.027676 -0.038762 0.074638
8.56677 7.40726 3.24370 0.028226 -0.089636 -0.040886
6.16424 2.26813 8.77184 -0.001616 -0.048889 0.053194
5.47058 1.47208 6.35824 0.016396 0.100500 0.109690
0.49808 6.71527 9.13372 0.038657 -0.041072 0.252385
1.34160 1.77066 8.54333 0.085664 -0.007753 0.022280
0.91251 8.71232 7.30925 0.104906 -0.005206 0.075198
8.69700 7.34632 7.59832 -0.132611 0.107463 0.035448
1.08984 7.24080 1.39520 -0.070203 -0.037613 -0.138900
7.56440 3.03094 6.61474 -0.107513 -0.028478 -0.015124
9.20421 3.02744 8.70551 -0.024431 0.032655 0.107934
6.97316 5.16634 3.28578 0.051587 0.315059 -0.024517
4.70653 8.12386 4.02226 -0.039837 -0.117670 0.221686
5.11899 8.87369 6.77122 -0.111481 0.026656 0.133944
9.87812 8.80220 5.10192 -0.010862 -0.082188 0.004416
3.57027 8.60200 1.77685 -0.047083 -0.104577 -0.151748
5.58498 0.15143 2.97622 0.044152 0.092139 -0.169677
0.61414 6.19157 6.47293 0.004305 -0.023523 -0.029852
10.09730 3.69487 6.26786 -0.006860 0.165957 -0.077653
9.50573 5.14905 4.10807 -0.136855 0.075367 0.046630
9.64067 0.96757 0.18825 0.113769 -0.158278 -0.148827
6.68946 9.78515 9.47403 -0.091592 0.039074 0.143047
8.88606 0.31288 3.14540 0.016166 -0.007207 -0.052170
1.40005 3.71052 0.52287 0.021672 -0.012765 0.114253
9.13613 0.40794 7.51606 -0.000142 0.041753 0.027498
7.18441 8.95570 5.18853 0.166782 0.034940 -0.022277
7.40056 2.24151 1.39770 -0.058580 0.199100 -0.218786
8.92412 5.53088 1.21514 0.137368 0.053304 -0.070519
8.74810 8.20408 0.39146 0.240644 0.003384 -0.040443
3.20832 0.09957 5.80983 0.333329 0.137650 0.162306
1.82948 4.82923 4.48321 0.261616 -0.200162 0.079438
4.24463 4.84529 3.98481 0.050117 -0.149551 -0.010940
5.68512 2.66518 3.45002 -0.068024 -0.077862 -0.236408
0.79155 1.06106 5.42713 -0.044020 0.109838 0.099187
3.16137 2.69011 4.71782 -0.076449 0.073778 0.051447
2.45939 4.20701 1.41531 -0.146030 -0.075031 -0.138451
3.08862 4.09275 4.45321 -0.169112 -0.148107 -0.245192
9.13458 9.13143 0.17348 0.017465 -0.090604 0.066851
2.86668 9.30809 5.71208 0.015492 -0.258276 0.012615
5.88704 2.34531 4.39506 -0.035330 -0.140659 0.058965
7.24766 2.64936 0.39363 0.002938 -0.311267 -0.099499
0.41799 1.96197 5.76204 0.002997 -0.071894 -0.043086
2.20918 5.08109 1.87907 -0.025003 -0.058308 -0.040917
6.69232 9.38392 8.44742 -0.008377 -0.002254 -0.001413
8.10639 0.90086 3.68161 0.079630 0.045398 -0.042708
1.06273 4.46777 9.94975 0.003265 -0.125616 -0.012742
8.33643 0.95600 7.00551 -0.032244 0.067462 0.043056
7.63904 8.83761 6.18620 -0.011913 0.044473 -0.091931
9.38046 4.55234 1.05992 -0.038116 -0.029755 0.025118
7.60332 0.22286 9.53363 0.094653 0.012825 0.119077
9.80282 0.62077 3.69220 -0.123005 -0.040461 0.012482
0.54587 3.38881 1.11753 -0.128927 0.006403 0.003046
8.67823 9.70328 8.00395 0.004159 0.003587 0.055352
4.13531 5.84047 4.13815 -0.019564 0.196810 -0.009752
6.81996 9.99813 5.15501 0.029951 -0.084931 0.050403
7.95510 5.49520 0.68751 0.015695 0.024570 -0.064462
4.13826 8.12741 9.04218 -0.037237 -0.066220 0.023230
7.98893 5.85993 5.70866 0.013900 -0.000022 -0.028567
3.00534 6.31795 2.61174 0.158634 0.054790 -0.006576
1.00041 9.47281 1.64508 0.118732 0.020983 0.217174
9.72077 2.64856 2.14297 -0.057958 0.110944 0.245367
1.81328 8.14331 3.64241 -0.038787 0.030868 0.026005
0.92243 1.67565 2.28965 -0.175880 0.035879 -0.004201
7.57523 3.14617 2.00116 0.010053 -0.182313 -0.034900
1.56594 5.03478 3.51741 0.176820 0.075168 0.110241
4.08224 2.41737 4.33712 0.240077 -0.033836 0.088548
-----------------------------------------------------------------------------------
total drift: 0.009306 0.001352 -0.005823
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.4421504213 eV
energy without entropy= -658.4978751362 energy(sigma->0) = -658.46072533
d Force = 0.4088159E-02[ 0.459E-03, 0.772E-02] d Energy = 0.3912597E-02 0.176E-03
d Force = 0.2749271E+01[ 0.277E+01, 0.273E+01] d Ewald = 0.2749297E+01-0.258E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2713856E-01 (-0.2089293E+01)
number of electron 385.9999953 magnetization
augmentation part 19.0076492 magnetization
free energy = -0.658469291786E+03 energy without entropy= -0.658524918476E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) :-0.3337124E-01 (-0.4133479E-01)
number of electron 385.9999953 magnetization
augmentation part 19.0139264 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8911
0.8911
free energy = -0.658502663025E+03 energy without entropy= -0.658558112324E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.3556307E-02 (-0.9181338E-03)
number of electron 385.9999953 magnetization
augmentation part 19.0113429 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5118
0.9819 2.0417
free energy = -0.658499106718E+03 energy without entropy= -0.658554449908E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.1272467E-02 (-0.7342555E-03)
number of electron 385.9999953 magnetization
augmentation part 19.0093424 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
2.1882 0.9131 0.9131
free energy = -0.658497834251E+03 energy without entropy= -0.658553284000E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4560
total energy-change (2. order) :-0.9182253E-04 (-0.1820393E-03)
number of electron 385.9999953 magnetization
augmentation part 19.0099099 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2778
2.3328 1.0189 1.0189 0.7405
free energy = -0.658497926073E+03 energy without entropy= -0.658553303143E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) : 0.1209947E-04 (-0.4420886E-04)
number of electron 385.9999953 magnetization
augmentation part 19.0101347 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2536
2.3932 1.0151 1.0151 0.9222 0.9222
free energy = -0.658497913974E+03 energy without entropy= -0.658553228438E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 40( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.9886298E-05 (-0.3942345E-05)
number of electron 385.9999953 magnetization
augmentation part 19.0101347 magnetization
free energy = -0.658497904087E+03 energy without entropy= -0.658553217277E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9199 2 -85.5146 3 -86.4803 4 -86.1010 5 -86.2869
6 -86.0846 7 -85.8364 8 -86.3380 9 -86.4991 10 -86.6217
11 -86.5208 12 -86.2829 13 -86.7436 14 -85.9797 15 -86.1715
16 -86.3632 17 -86.5493 18 -87.0056 19 -85.6772 20 -86.4776
21 -86.2708 22 -86.9608 23 -86.8752 24 -86.5190 25 -85.6662
26 -72.5530 27 -72.6540 28 -72.6730 29 -72.2502 30 -72.3299
31 -72.5116 32 -72.9649 33 -72.6356 34 -72.7315 35 -72.6736
36 -72.4608 37 -72.4568 38 -72.6733 39 -73.0179 40 -72.5769
41 -72.6333 42 -72.4877 43 -72.6932 44 -72.6453 45 -72.9257
46 -72.8502 47 -72.6652 48 -72.8746 49 -72.6464 50 -72.1990
51 -72.7514 52 -72.6307 53 -72.7491 54 -72.8366 55 -72.5651
56 -73.0041 57 -50.1024 58 -50.1019 59 -50.6387 60 -50.1999
61 -49.9349 62 -49.5628 63 -50.0671 64 -64.7520 65 -64.4934
66 -64.4755 67 -64.4742 68 -64.7349 69 -64.4678 70 -64.4239
71 -64.9941 72 -28.8794 73 -35.6396 74 -35.7499 75 -35.8654
76 -33.8872 77 -35.2393 78 -35.6119 79 -34.3868 80 -34.3855
81 -33.7174 82 -34.3543 83 -34.2140 84 -34.1491 85 -34.5158
86 -33.9706 87 -33.9812 88 -34.4118 89 -35.2411 90 -34.2818
91 -34.1083 92 -32.6532 93 -32.6689 94 -32.8195 95 -32.8609
96 -32.3933 97 -32.5416 98 -32.7628 99 -34.1320 100 -35.6715
101 -35.0995
E-fermi : 2.5755 XC(G=0): -9.1525 alpha+bet :-10.1318
Fermi energy: 2.5755091251
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2292 2.00000
2 -17.9471 2.00000
3 -17.8557 2.00000
4 -17.7105 2.00000
5 -17.6134 2.00000
6 -17.4696 2.00000
7 -17.4260 2.00000
8 -17.3393 2.00000
9 -17.1622 2.00000
10 -17.1565 2.00000
11 -17.0502 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 492.47108 492.47108 492.47108
Ewald -4428.94291 -3999.07136 -3724.97817 457.03319 -204.22934 220.52256
Hartree 2472.31411 2643.58896 2900.38864 33.06426 -100.51746 63.86754
E(xc) -1667.11640 -1666.82939 -1667.56886 0.40703 -0.43161 0.63486
Local -3355.67331 -3897.37507 -4447.98087 -441.90762 298.70632 -246.19822
n-local -137.73656 -121.50261 -127.81365 18.08856 -0.22427 -3.69764
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Kinetic 6552.85905 6461.18746 6485.66898 -81.66491 7.46815 -31.70181
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 23.2899237 4.2960921 1.3083630 -18.9970600 0.5529387 2.4055720
in kB 35.5793103 6.5630097 1.9987464 -29.0212325 0.8447076 3.6749193
external PRESSURE = 14.7136888 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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0.258E+02 -.207E+02 -.412E+02 -.259E+02 0.203E+02 0.407E+02 0.238E+00 0.174E+00 0.259E+00 0.522E-03 -.136E-02 0.190E-02
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0.287E+02 0.735E+02 0.994E+00 -.308E+02 -.802E+02 -.173E+01 0.223E+01 0.665E+01 0.783E+00 0.794E-03 -.764E-06 -.723E-03
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0.170E+02 0.151E+02 0.511E+01 -.187E+02 -.177E+02 -.568E+01 0.181E+01 0.257E+01 0.789E+00 0.125E-02 0.706E-03 0.147E-02
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0.111E+02 0.548E+01 -.248E+02 -.124E+02 -.427E+01 0.277E+02 0.121E+01 -.117E+01 -.285E+01 0.131E-02 0.655E-03 0.159E-02
0.177E+02 -.220E+02 -.172E+02 -.195E+02 0.248E+02 0.181E+02 0.164E+01 -.271E+01 -.922E+00 0.854E-03 -.781E-03 0.147E-02
-.275E+02 -.351E+02 -.209E+02 0.284E+02 0.395E+02 0.236E+02 -.838E+00 -.446E+01 -.282E+01 -.808E-03 -.353E-03 -.300E-03
0.178E+02 -.172E+02 0.532E+02 -.193E+02 0.188E+02 -.594E+02 0.177E+01 -.155E+01 0.649E+01 0.116E-02 -.234E-03 0.148E-02
-.365E+02 0.123E+02 0.889E+01 0.425E+02 -.138E+02 -.111E+02 -.597E+01 0.159E+01 0.236E+01 0.498E-03 -.109E-02 0.116E-02
-----------------------------------------------------------------------------------------------
0.504E+02 -.116E+03 -.535E+01 -.554E-12 -.179E-12 0.213E-12 -.504E+02 0.116E+03 0.532E+01 0.152E-01 -.517E-02 0.227E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83176 6.81882 9.06429 -0.008451 0.036679 0.030189
7.91839 5.92601 7.19770 0.087703 -0.038031 -0.025519
3.90750 4.34527 0.50692 -0.050594 0.065088 -0.018871
2.34659 7.60832 2.38146 -0.017522 0.045840 -0.065159
7.02281 8.26512 0.32839 0.018124 0.092557 -0.051665
5.62406 5.72387 7.20494 -0.014171 0.000083 0.019994
2.37998 1.17674 4.79070 0.006759 -0.008408 0.143879
5.57527 4.32367 3.07460 0.026723 -0.016799 0.058351
5.41849 0.95886 9.48366 -0.008554 -0.008539 0.018654
0.41042 4.99703 5.35114 0.026014 -0.077717 -0.103636
4.47623 0.22439 6.86841 -0.044157 0.063938 0.155354
2.24542 2.30486 9.80884 0.050057 0.065691 -0.056597
9.88780 1.52562 8.80187 0.065199 -0.089231 -0.035538
8.60908 8.82928 4.02493 0.005907 0.027069 -0.067855
5.89965 1.55822 2.15827 -0.045497 0.127729 -0.234552
9.92369 6.93233 0.47255 -0.095159 -0.019630 0.095652
8.83265 3.83207 7.33286 0.043470 -0.060525 -0.070239
6.06850 2.74318 7.21892 -0.057433 -0.101077 -0.073985
1.77170 0.53914 1.94097 0.116197 0.087354 0.035820
5.60251 8.08086 5.39456 -0.030836 0.070176 0.126471
0.16657 9.85030 6.29131 0.120950 0.076113 -0.018691
4.99788 8.84763 2.58510 0.018840 0.031805 -0.054472
0.19391 7.26435 7.62509 0.061707 0.041027 -0.130902
8.47392 5.79563 3.01636 -0.027681 0.148958 -0.057541
8.99589 1.46145 1.67244 0.078804 0.033955 0.013744
6.35787 6.96870 9.71682 0.067158 0.002691 -0.122126
3.90857 5.79660 9.93259 -0.035953 -0.097240 0.069775
5.25573 4.27539 1.42999 -0.043429 0.063617 0.093268
2.62710 0.42085 3.32751 0.033599 0.050480 0.070595
2.50879 0.97741 0.56143 -0.055790 0.046681 -0.065879
3.66651 3.13551 9.54095 0.020364 0.052470 -0.065700
5.21286 4.12817 7.06203 -0.094771 -0.117289 -0.058034
6.25259 8.17563 1.78598 -0.175998 -0.024524 -0.011368
5.38445 6.51461 5.78809 -0.041609 0.134449 -0.066410
4.19135 0.53868 8.45922 0.029117 -0.019647 0.090634
4.94407 1.32315 0.83521 0.030294 -0.032122 -0.012056
8.56656 7.40687 3.24134 0.026715 0.093767 0.053305
6.16512 2.27007 8.76987 0.005436 -0.047825 0.046537
5.47058 1.47010 6.36293 -0.032159 0.060657 0.038002
0.49981 6.71416 9.13598 0.015288 -0.011069 0.105883
1.34218 1.76984 8.54054 0.037051 -0.016225 0.024765
0.91264 8.70989 7.30768 0.066147 0.028155 0.009831
8.69451 7.34568 7.60122 -0.116365 0.036685 -0.016478
1.09181 7.23184 1.39682 0.029921 0.007708 -0.046725
7.56216 3.03091 6.61232 -0.029306 -0.011962 -0.032956
9.20334 3.02686 8.70680 -0.025680 0.031262 0.088768
6.96581 5.18040 3.29088 -0.246047 0.111181 -0.045831
4.70087 8.13105 4.02489 -0.018864 -0.009187 0.039622
5.11872 8.87425 6.77683 -0.062408 -0.046977 -0.036183
9.87550 8.79955 5.09843 0.010850 -0.061950 0.005498
3.56847 8.60482 1.77620 0.094765 -0.020488 -0.117412
5.60451 0.15601 2.96560 -0.015073 -0.077935 -0.104976
0.61400 6.18637 6.47156 -0.000862 0.041255 -0.009723
10.09864 3.69614 6.26965 -0.086186 0.031577 0.023938
9.49429 5.14569 4.11456 -0.087953 0.082063 0.052839
9.64618 0.96685 0.19151 0.056228 -0.078164 -0.088744
6.69050 9.78530 9.47743 -0.018141 0.054443 0.035833
8.87956 0.31360 3.14363 -0.041505 0.034700 -0.044520
1.39852 3.70859 0.52344 -0.095324 -0.054599 -0.015920
9.13209 0.40913 7.51573 0.032033 -0.028845 -0.056360
7.18448 8.95769 5.18836 0.075218 0.031571 -0.056214
7.40459 2.26582 1.38000 -0.157346 -0.051976 -0.063345
8.92319 5.52750 1.21688 0.058823 0.056614 -0.031682
8.75025 8.20181 0.39061 0.113349 -0.069475 -0.007942
3.20519 0.09693 5.81963 0.054936 -0.091409 -0.073828
1.82584 4.81736 4.47997 -0.108945 -0.029689 0.009514
4.24078 4.84085 3.99268 -0.030207 -0.183272 -0.038467
5.70005 2.66083 3.45391 -0.095167 0.121395 0.011510
0.78856 1.06372 5.42347 -0.028211 -0.019635 0.091358
3.16021 2.68819 4.72828 0.133348 -0.041940 -0.016456
2.45489 4.21034 1.40695 -0.113245 -0.017461 0.012480
3.07707 4.08744 4.45053 0.099619 -0.223959 -0.214663
9.13659 9.12870 0.17935 0.036707 -0.029786 0.046207
2.87694 9.29602 5.70592 0.090029 -0.009176 0.046175
5.90319 2.34246 4.40153 -0.059826 -0.123753 -0.035033
7.25079 2.63989 0.36572 0.004211 -0.232920 -0.109727
0.41872 1.96124 5.76721 -0.002203 -0.027565 -0.043569
2.20334 5.08540 1.86920 -0.012128 -0.076040 -0.042253
6.70629 9.38878 8.44560 -0.037127 0.030213 0.093643
8.10892 0.90730 3.69000 0.094410 0.019899 -0.074235
1.06804 4.46076 9.93914 -0.014248 -0.144114 0.028123
8.33027 0.95728 7.00530 0.014509 0.045957 0.063433
7.63977 8.83903 6.18271 0.008791 0.025600 -0.014208
9.37735 4.54738 1.06324 -0.046164 -0.009269 0.024472
7.60539 0.22422 9.54433 0.056210 -0.019840 0.131846
9.79893 0.61764 3.68525 -0.073693 -0.026316 0.019326
0.53570 3.39259 1.11389 -0.031815 0.024531 -0.022759
8.67278 9.70330 8.00318 0.036615 0.033282 0.040001
4.12509 5.83690 4.13945 0.008616 0.163433 -0.012828
6.81763 9.99859 5.15738 0.030328 -0.059107 0.046381
7.95070 5.49236 0.69076 0.087727 0.031252 -0.048885
4.13126 8.12548 9.03860 0.002558 -0.121571 0.033333
7.98872 5.85775 5.70951 0.015279 0.003646 -0.036213
3.01402 6.32451 2.61282 0.127478 0.070742 -0.009183
1.01143 9.47183 1.64060 0.091040 -0.024163 0.226179
9.71686 2.64575 2.17101 -0.025208 0.104595 0.219510
1.81161 8.14278 3.64431 -0.040610 0.038090 0.022749
0.92511 1.67004 2.29020 -0.179545 0.045767 -0.010607
7.57209 3.17258 1.97676 0.035160 -0.089785 -0.057866
1.56855 5.05817 3.51771 0.217008 0.060557 0.223059
4.09567 2.41851 4.36704 0.005777 0.013180 0.166088
-----------------------------------------------------------------------------------
total drift: -0.000781 0.001484 -0.008723
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.4979040874 eV
energy without entropy= -658.5532172774 energy(sigma->0) = -658.51634182
d Force = 0.5543444E-01[ 0.287E-01, 0.822E-01] d Energy = 0.5575367E-01-0.319E-03
d Force = 0.8065900E+01[ 0.819E+01, 0.794E+01] d Ewald = 0.8066824E+01-0.924E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.055754 1 .order -0.055434 -0.082183 -0.028686
(g-gl).g = 0.145E+00 g.g = 0.171E+00 gl.gl = 0.207E+00
g(Force) = 0.171E+00 g(Stress)= 0.000E+00 ortho = 0.302E-02
gamma = 0.70141
trial = 0.47567
opt step = 0.71767 (harmonic = 0.73074) maximal distance =0.04513606
next E = -658.505243 (d E = -0.06309)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2165603E-03 (-0.5414761E+00)
number of electron 385.9999959 magnetization
augmentation part 19.0054845 magnetization
free energy = -0.658498130534E+03 energy without entropy= -0.658552814297E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.8572012E-02 (-0.1071812E-01)
number of electron 385.9999959 magnetization
augmentation part 19.0078237 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
0.8933
free energy = -0.658506702546E+03 energy without entropy= -0.658560721700E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.9611649E-03 (-0.2489872E-03)
number of electron 385.9999959 magnetization
augmentation part 19.0070699 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5027
0.9858 2.0197
free energy = -0.658505741381E+03 energy without entropy= -0.658559269029E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.4173083E-03 (-0.1808637E-03)
number of electron 385.9999959 magnetization
augmentation part 19.0063228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3394
2.1927 0.9128 0.9128
free energy = -0.658505324073E+03 energy without entropy= -0.658557878809E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.5812471E-06 (-0.6297428E-04)
number of electron 385.9999959 magnetization
augmentation part 19.0066359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2233
2.2932 0.9565 0.9565 0.6868
free energy = -0.658505324654E+03 energy without entropy= -0.658557221626E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.3985038E-04 (-0.1127437E-04)
number of electron 385.9999959 magnetization
augmentation part 19.0065734 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2402
2.3660 1.0790 1.0790 0.8385 0.8385
free energy = -0.658505284804E+03 energy without entropy= -0.658556619121E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4024
total energy-change (2. order) : 0.5031528E-04 (-0.7136882E-06)
number of electron 385.9999959 magnetization
augmentation part 19.0066486 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2939
2.4918 1.3576 1.3576 0.7674 0.8945 0.8945
free energy = -0.658505234488E+03 energy without entropy= -0.658555798692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4080
total energy-change (2. order) : 0.1607022E-04 (-0.3644124E-05)
number of electron 385.9999959 magnetization
augmentation part 19.0066760 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.4778 1.3496 1.3496 0.9054 0.9054 0.7555 0.0472
free energy = -0.658505218418E+03 energy without entropy= -0.658555482403E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 41( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.6319304E-05 (-0.1810581E-06)
number of electron 385.9999959 magnetization
augmentation part 19.0066760 magnetization
free energy = -0.658505212099E+03 energy without entropy= -0.658555404734E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8974 2 -85.5033 3 -86.4732 4 -86.1052 5 -86.2723
6 -86.0652 7 -85.8668 8 -86.3528 9 -86.4930 10 -86.6207
11 -86.5399 12 -86.2787 13 -86.7469 14 -85.9876 15 -86.1751
16 -86.3420 17 -86.5558 18 -87.0058 19 -85.6780 20 -86.4933
21 -86.2958 22 -86.9944 23 -86.8737 24 -86.4988 25 -85.6717
26 -72.5439 27 -72.6313 28 -72.6886 29 -72.2712 30 -72.3195
31 -72.5018 32 -72.9511 33 -72.6332 34 -72.7221 35 -72.6712
36 -72.4452 37 -72.4396 38 -72.6701 39 -73.0308 40 -72.5470
41 -72.6358 42 -72.4903 43 -72.6804 44 -72.6411 45 -72.9336
46 -72.8543 47 -72.6518 48 -72.8987 49 -72.6458 50 -72.2217
51 -72.7575 52 -72.6438 53 -72.7515 54 -72.8458 55 -72.5540
56 -72.9918 57 -50.0983 58 -50.1154 59 -50.6316 60 -50.2080
61 -49.9484 62 -49.5599 63 -50.0517 64 -64.7260 65 -64.5674
66 -64.4778 67 -64.4592 68 -64.7651 69 -64.5211 70 -64.4194
71 -64.9781 72 -28.8636 73 -35.6223 74 -35.7693 75 -35.8850
76 -33.8866 77 -35.2786 78 -35.5954 79 -34.3672 80 -34.3913
81 -33.6913 82 -34.3514 83 -34.2376 84 -34.1301 85 -34.5040
86 -33.9940 87 -33.9599 88 -34.4041 89 -35.2336 90 -34.3017
91 -34.0822 92 -32.6248 93 -32.6637 94 -32.8051 95 -32.8654
96 -32.3795 97 -32.5527 98 -32.7544 99 -34.1343 100 -35.6530
101 -35.0784
E-fermi : 2.5943 XC(G=0): -9.1535 alpha+bet :-10.1318
Fermi energy: 2.5943298522
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -17.9512 2.00000
3 -17.8541 2.00000
4 -17.7019 2.00000
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57 -6.0177 2.00000
58 -5.9017 2.00000
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60 -5.4953 2.00000
61 -5.4444 2.00000
62 -5.3425 2.00000
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65 -5.0799 2.00000
66 -4.8934 2.00000
67 -4.7623 2.00000
68 -4.7292 2.00000
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70 -4.5065 2.00000
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106 -2.2465 2.00000
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157 -0.0537 2.00000
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160 0.0479 2.00000
161 0.0929 2.00000
162 0.1142 2.00000
163 0.1367 2.00000
164 0.2151 2.00000
165 0.2608 2.00000
166 0.3158 2.00000
167 0.3540 2.00000
168 0.3936 2.00000
169 0.4121 2.00000
170 0.4912 2.00000
171 0.5275 2.00000
172 0.5844 2.00000
173 0.6623 2.00000
174 0.6856 2.00000
175 0.7627 2.00000
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177 0.8162 2.00000
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179 0.9787 2.00000
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183 1.3089 2.00000
184 1.3620 2.00000
185 1.5218 2.00000
186 1.6625 2.00000
187 1.7362 2.00000
188 2.0131 2.00031
189 2.1605 2.00891
190 2.2530 2.03651
191 2.3090 2.06151
192 2.3948 2.04975
193 2.4778 1.82396
194 6.3499 -0.00000
195 6.7618 -0.00000
196 7.0163 -0.00000
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198 7.3243 -0.00000
199 7.6322 -0.00000
200 7.7632 -0.00000
201 7.8301 -0.00000
202 7.8612 -0.00000
203 7.9848 0.00000
204 8.1249 0.00000
205 8.1509 0.00000
206 8.2715 0.00000
207 8.3973 0.00000
208 8.4256 0.00000
209 8.4926 0.00000
210 8.6088 0.00000
211 8.6227 0.00000
212 8.7315 0.00000
213 8.8225 0.00000
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215 8.9704 0.00000
216 8.9893 0.00000
217 9.1048 0.00000
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220 9.2734 0.00000
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240 10.4030 0.00000
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244 10.5873 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2203 2.00000
2 -17.9663 2.00000
3 -17.8673 2.00000
4 -17.7229 2.00000
5 -17.5726 2.00000
6 -17.4376 2.00000
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10 -17.1394 2.00000
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15 -16.7923 2.00000
16 -16.7700 2.00000
17 -16.6886 2.00000
18 -16.6125 2.00000
19 -16.5984 2.00000
20 -16.5712 2.00000
21 -16.4749 2.00000
22 -16.4608 2.00000
23 -16.4163 2.00000
24 -16.4005 2.00000
25 -16.3759 2.00000
26 -16.3413 2.00000
27 -16.2606 2.00000
28 -16.2311 2.00000
29 -16.2075 2.00000
30 -16.1418 2.00000
31 -16.0025 2.00000
32 -13.9325 2.00000
33 -13.7344 2.00000
34 -13.2358 2.00000
35 -13.0387 2.00000
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39 -12.2350 2.00000
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41 -9.8685 2.00000
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44 -9.2091 2.00000
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49 -7.0870 2.00000
50 -6.8352 2.00000
51 -6.7433 2.00000
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55 -6.2913 2.00000
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60 -5.5623 2.00000
61 -5.4327 2.00000
62 -5.3687 2.00000
63 -5.3075 2.00000
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65 -4.9590 2.00000
66 -4.8919 2.00000
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69 -4.5867 2.00000
70 -4.5775 2.00000
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72 -4.3900 2.00000
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74 -4.1581 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.714 26.111 -0.004 0.010 0.004 -0.008 0.018 0.007
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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 492.47108 492.47108 492.47108
Ewald -4429.38445 -4000.55393 -3727.25203 455.37439 -203.38911 225.36998
Hartree 2470.23969 2642.91275 2899.25414 32.61488 -100.39319 65.22734
E(xc) -1666.99008 -1666.68861 -1667.43869 0.39463 -0.43363 0.63237
Local -3352.74326 -3895.22928 -4444.96751 -440.08877 297.80167 -251.96037
n-local -137.61249 -121.67753 -127.87360 18.08507 -0.13275 -3.47731
augment 95.08942 91.83146 91.13101 -4.01002 -0.22440 -1.03594
Kinetic 6551.72817 6460.65430 6485.44948 -81.00215 7.26263 -31.84332
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 22.7980791 3.7202467 0.7738671 -18.6319742 0.4912149 2.9127471
in kB 34.8279341 5.6833081 1.1822133 -28.4635020 0.7504141 4.4497154
external PRESSURE = 13.8978185 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.751E+02 -.402E+02 0.924E+02 -.762E+02 0.410E+02 -.946E+02 0.108E+01 -.700E+00 0.214E+01 -.123E-02 0.176E-01 -.346E-02
0.418E+02 0.524E+02 -.212E+02 -.446E+02 -.565E+02 0.158E+02 0.292E+01 0.410E+01 0.541E+01 0.824E-02 0.655E-02 -.657E-02
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-----------------------------------------------------------------------------------------------
0.495E+02 -.116E+03 -.464E+01 0.178E-12 0.373E-12 -.199E-12 -.495E+02 0.116E+03 0.465E+01 0.140E-01 -.462E-01 -.153E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83189 6.81758 9.06285 -0.012246 0.074706 -0.030487
7.91576 5.92508 7.19753 0.131216 -0.016398 -0.006647
3.90899 4.34255 0.50933 -0.142332 0.147908 -0.131401
2.34726 7.61112 2.38172 -0.042864 -0.017343 -0.077493
7.02100 8.26295 0.32694 0.137095 0.116732 -0.076627
5.62390 5.72449 7.20077 -0.049537 0.007639 0.075421
2.37985 1.17451 4.79212 0.048601 0.073173 0.070797
5.57160 4.32168 3.07847 0.125369 0.078030 0.068063
5.42037 0.95959 9.48343 -0.018180 0.005766 0.089017
0.40733 4.99454 5.35176 0.091946 -0.052441 -0.197906
4.47331 0.22415 6.86925 0.129629 0.068758 0.347014
2.24500 2.30395 9.80772 0.070549 0.048677 -0.007216
9.88724 1.52515 8.80164 0.080182 -0.096651 0.002839
8.60659 8.83167 4.02486 0.016996 -0.084528 -0.150945
5.90367 1.56486 2.15882 0.030009 0.063777 -0.404026
9.92486 6.93083 0.47463 -0.148404 -0.025031 0.039895
8.83197 3.83115 7.33342 0.035089 -0.032701 -0.077671
6.06844 2.74322 7.21743 -0.100166 -0.045022 -0.023902
1.77537 0.53820 1.94063 0.095419 0.108057 -0.002830
5.60220 8.08227 5.39234 -0.035000 0.011767 0.256929
0.16656 9.84914 6.28799 0.067829 0.060373 0.091867
4.99951 8.85107 2.58454 0.043411 -0.019936 -0.103293
0.19349 7.26301 7.62317 0.046658 0.013597 -0.024017
8.46972 5.79579 3.01843 0.042611 0.154203 -0.101892
8.99319 1.46517 1.67390 0.109177 0.044708 -0.036146
6.35926 6.96909 9.71150 0.065320 -0.017187 -0.127741
3.91353 5.79573 9.93284 -0.061197 -0.190981 0.133770
5.25288 4.27333 1.43306 0.023779 0.045361 0.161303
2.62944 0.42083 3.32758 0.051900 0.043972 0.139545
2.51193 0.97560 0.56063 -0.068254 0.076258 -0.080921
3.66658 3.13465 9.54128 0.017207 0.051212 -0.059836
5.21129 4.12898 7.06241 -0.069544 -0.173027 -0.069498
6.25180 8.17009 1.78242 -0.285996 0.023748 0.105459
5.38376 6.51310 5.78346 -0.029492 0.227512 -0.091201
4.19241 0.53910 8.46249 -0.004722 -0.035339 0.001001
4.94717 1.32442 0.83713 0.032829 -0.031222 -0.056424
8.56645 7.40666 3.24014 0.026219 0.191285 0.103336
6.16557 2.27105 8.76887 0.008078 -0.050066 0.041222
5.47058 1.46909 6.36532 -0.066585 0.026347 -0.002098
0.50069 6.71359 9.13713 0.003254 0.006582 0.031528
1.34248 1.76943 8.53912 0.011298 -0.025506 0.018441
0.91270 8.70866 7.30687 0.050565 0.057424 -0.031060
8.69324 7.34536 7.60269 -0.101004 0.008109 -0.043214
1.09281 7.22728 1.39764 0.081834 0.034377 0.002123
7.56103 3.03089 6.61109 0.008952 -0.009306 -0.044097
9.20289 3.02656 8.70746 -0.025280 0.024715 0.079021
6.96206 5.18756 3.29347 -0.390776 0.009392 -0.056349
4.69798 8.13471 4.02623 -0.010680 0.050568 -0.047026
5.11858 8.87454 6.77969 -0.052579 -0.063990 -0.129651
9.87417 8.79820 5.09665 0.029378 -0.040273 0.009377
3.56755 8.60626 1.77587 0.166654 0.025512 -0.098931
5.61444 0.15833 2.96019 -0.045802 -0.165492 -0.070706
0.61394 6.18372 6.47087 -0.002239 0.076694 0.000145
10.09932 3.69679 6.27056 -0.122411 -0.051315 0.074383
9.48847 5.14398 4.11785 -0.064425 0.086122 0.054848
9.64899 0.96649 0.19316 0.026926 -0.039441 -0.061628
6.69102 9.78538 9.47916 0.019190 0.063426 -0.020134
8.87626 0.31397 3.14273 -0.070807 0.056751 -0.031068
1.39774 3.70761 0.52373 -0.163471 -0.072127 -0.090664
9.13004 0.40974 7.51556 0.051050 -0.062446 -0.103304
7.18452 8.95870 5.18827 0.027693 0.033285 -0.072939
7.40664 2.27819 1.37100 -0.204419 -0.179538 0.005161
8.92272 5.52578 1.21776 0.019114 0.059383 -0.011527
8.75134 8.20066 0.39017 0.050189 -0.104106 0.008904
3.20360 0.09559 5.82461 -0.128053 -0.216780 -0.208710
1.82400 4.81132 4.47832 -0.307792 0.068060 -0.036428
4.23882 4.83860 3.99668 -0.068346 -0.203487 -0.053745
5.70765 2.65862 3.45589 -0.107093 0.219888 0.139716
0.78704 1.06507 5.42161 -0.003765 -0.088995 0.088185
3.15963 2.68721 4.73360 0.233081 -0.123433 -0.038262
2.45259 4.21204 1.40271 -0.080486 0.006168 0.095539
3.07120 4.08474 4.44916 0.247611 -0.254728 -0.206345
9.13762 9.12731 0.18234 0.046273 0.000246 0.036233
2.88216 9.28987 5.70278 0.120692 0.111369 0.067197
5.91141 2.34102 4.40482 -0.072169 -0.114076 -0.083020
7.25237 2.63507 0.35153 0.006132 -0.198033 -0.101746
0.41909 1.96086 5.76983 -0.008221 0.010025 -0.037941
2.20037 5.08759 1.86418 -0.004756 -0.087226 -0.048497
6.71340 9.39126 8.44467 -0.052270 0.046000 0.143457
8.11021 0.91057 3.69426 0.102273 0.005890 -0.091531
1.07074 4.45720 9.93375 -0.023456 -0.156934 0.049339
8.32714 0.95792 7.00519 0.037616 0.036416 0.073565
7.64014 8.83976 6.18094 0.019217 0.015334 0.026036
9.37576 4.54485 1.06493 -0.049595 0.001452 0.024247
7.60644 0.22492 9.54978 0.036085 -0.036150 0.138345
9.79695 0.61605 3.68172 -0.046866 -0.019694 0.018804
0.53053 3.39451 1.11204 0.021839 0.032216 -0.039443
8.67001 9.70331 8.00278 0.054001 0.046707 0.031868
4.11989 5.83508 4.14011 0.022531 0.141208 -0.016187
6.81644 9.99882 5.15859 0.031531 -0.045660 0.044303
7.94846 5.49092 0.69241 0.123782 0.034862 -0.041295
4.12770 8.12450 9.03678 0.023480 -0.148523 0.040755
7.98861 5.85663 5.70994 0.018817 0.004834 -0.039576
3.01843 6.32784 2.61337 0.110939 0.081094 -0.009327
1.01705 9.47133 1.63832 0.077470 -0.047524 0.231744
9.71487 2.64432 2.18528 -0.014085 0.095197 0.207172
1.81076 8.14251 3.64527 -0.041428 0.042809 0.021278
0.92647 1.66719 2.29049 -0.179882 0.048747 -0.012949
7.57049 3.18602 1.96434 0.048365 -0.044450 -0.070216
1.56988 5.07008 3.51786 0.242196 0.043643 0.296552
4.10250 2.41909 4.38226 -0.120470 0.039033 0.201989
-----------------------------------------------------------------------------------
total drift: -0.001160 0.002979 -0.010242
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.5052120989 eV
energy without entropy= -658.5554047336 energy(sigma->0) = -658.52194298
d Force = 0.7295320E-02[-0.324E-05, 0.146E-01] d Energy = 0.7308011E-02-0.127E-04
d Force = 0.4197887E+01[ 0.423E+01, 0.417E+01] d Ewald = 0.4198023E+01-0.136E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1607013E-01 (-0.2353994E+01)
number of electron 385.9999984 magnetization
augmentation part 19.0017588 magnetization
free energy = -0.658521288550E+03 energy without entropy= -0.658572435453E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.3968862E-01 (-0.4727125E-01)
number of electron 385.9999984 magnetization
augmentation part 19.0073529 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8872
0.8872
free energy = -0.658560977174E+03 energy without entropy= -0.658611469904E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.3654593E-02 (-0.9839912E-03)
number of electron 385.9999984 magnetization
augmentation part 19.0042358 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
0.9951 2.0014
free energy = -0.658557322581E+03 energy without entropy= -0.658607377410E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.1353579E-02 (-0.7549436E-03)
number of electron 385.9999984 magnetization
augmentation part 19.0017277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3373
2.1725 0.9196 0.9196
free energy = -0.658555969002E+03 energy without entropy= -0.658604788642E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.5879620E-04 (-0.1754999E-03)
number of electron 385.9999984 magnetization
augmentation part 19.0021587 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
2.3721 1.0801 1.0801 0.7950
free energy = -0.658556027798E+03 energy without entropy= -0.658604109073E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.4393884E-04 (-0.5033695E-04)
number of electron 385.9999984 magnetization
augmentation part 19.0025193 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
2.3851 1.0675 1.0675 0.9066 0.9066
free energy = -0.658555983859E+03 energy without entropy= -0.658603132246E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4848
total energy-change (2. order) : 0.4689347E-04 (-0.8433258E-05)
number of electron 385.9999984 magnetization
augmentation part 19.0026382 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2883
2.4642 0.9902 0.9902 1.2739 1.2739 0.7375
free energy = -0.658555936966E+03 energy without entropy= -0.658602364226E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4016
total energy-change (2. order) : 0.5854063E-04 (-0.1182850E-05)
number of electron 385.9999984 magnetization
augmentation part 19.0026111 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2664
2.5020 1.6549 1.1980 0.9779 0.9779 0.7770 0.7770
free energy = -0.658555878425E+03 energy without entropy= -0.658601368672E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) : 0.2067448E-04 (-0.4777032E-05)
number of electron 385.9999984 magnetization
augmentation part 19.0026055 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1356
2.4704 1.7356 0.9299 0.9299 1.1112 0.8851 0.8851 0.1374
free energy = -0.658555857751E+03 energy without entropy= -0.658600941559E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2992
total energy-change (2. order) : 0.2752860E-04 ( 0.2583628E-06)
number of electron 385.9999984 magnetization
augmentation part 19.0026015 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2507
2.3905 1.5967 1.5967 0.9965 0.9965 1.3423 1.1462 0.7776 0.4134
free energy = -0.658555830222E+03 energy without entropy= -0.658600506401E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5376
total energy-change (2. order) :-0.2010376E-03 ( 0.1504126E-04)
number of electron 385.9999984 magnetization
augmentation part 19.0026321 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7301
6.3291 2.5506 2.0037 0.9371 0.9371 1.1494 1.1494 1.0501 0.7748 0.4200
free energy = -0.658556031260E+03 energy without entropy= -0.658604576737E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5824
total energy-change (2. order) :-0.1374381E-03 ( 0.1276768E-04)
number of electron 385.9999984 magnetization
augmentation part 19.0024649 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
4.4957 2.5554 2.1162 0.9408 0.9408 1.1831 1.1831 1.0373 0.7863 0.4139
0.4374
free energy = -0.658556168698E+03 energy without entropy= -0.658609811373E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.3772939E-04 (-0.5880431E-04)
number of electron 385.9999984 magnetization
augmentation part 19.0024527 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4465
5.1203 2.5568 2.0204 0.8325 0.9595 0.9595 1.1769 1.1769 1.0483 0.7911
0.3995 0.3166
free energy = -0.658556206427E+03 energy without entropy= -0.658608503098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 42( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) :-0.5194284E-05 (-0.8801396E-05)
number of electron 385.9999984 magnetization
augmentation part 19.0024527 magnetization
free energy = -0.658556211621E+03 energy without entropy= -0.658608518029E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9193 2 -85.4937 3 -86.4768 4 -86.0999 5 -86.2974
6 -86.0832 7 -85.8595 8 -86.3239 9 -86.5195 10 -86.6241
11 -86.5680 12 -86.2931 13 -86.7515 14 -85.9688 15 -86.1880
16 -86.3377 17 -86.5561 18 -87.0091 19 -85.6879 20 -86.4675
21 -86.2851 22 -86.9585 23 -86.8738 24 -86.5338 25 -85.7039
26 -72.5528 27 -72.6429 28 -72.6811 29 -72.2630 30 -72.3285
31 -72.5193 32 -72.9426 33 -72.6110 34 -72.7133 35 -72.7221
36 -72.4782 37 -72.4542 38 -72.6770 39 -73.0655 40 -72.5007
41 -72.6420 42 -72.4784 43 -72.6571 44 -72.6419 45 -72.9314
46 -72.8396 47 -72.6327 48 -72.8413 49 -72.6440 50 -72.1944
51 -72.7227 52 -72.6021 53 -72.7422 54 -72.8620 55 -72.5585
56 -72.9925 57 -50.1253 58 -50.1051 59 -50.6471 60 -50.2079
61 -49.9279 62 -49.5787 63 -50.0749 64 -64.7337 65 -64.5364
66 -64.5053 67 -64.4569 68 -64.7669 69 -64.5039 70 -64.4408
71 -64.9966 72 -28.8646 73 -35.6207 74 -35.7746 75 -35.8927
76 -33.8916 77 -35.2732 78 -35.6378 79 -34.3948 80 -34.3981
81 -33.7239 82 -34.3379 83 -34.2225 84 -34.1450 85 -34.5234
86 -33.9916 87 -33.9894 88 -34.3907 89 -35.1418 90 -34.3052
91 -34.0982 92 -32.6520 93 -32.6515 94 -32.7724 95 -32.8591
96 -32.3776 97 -32.5329 98 -32.7417 99 -34.1426 100 -35.7319
101 -35.1475
E-fermi : 2.5809 XC(G=0): -9.1550 alpha+bet :-10.1318
Fermi energy: 2.5809481699
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2466 2.00000
2 -17.9130 2.00000
3 -17.8465 2.00000
4 -17.6908 2.00000
5 -17.6031 2.00000
6 -17.4577 2.00000
7 -17.4163 2.00000
8 -17.3301 2.00000
9 -17.1645 2.00000
10 -17.1503 2.00000
11 -17.0406 2.00000
12 -16.9908 2.00000
13 -16.9005 2.00000
14 -16.8535 2.00000
15 -16.7804 2.00000
16 -16.7320 2.00000
17 -16.7004 2.00000
18 -16.6362 2.00000
19 -16.5742 2.00000
20 -16.5675 2.00000
21 -16.4792 2.00000
22 -16.4462 2.00000
23 -16.4256 2.00000
24 -16.3868 2.00000
25 -16.3658 2.00000
26 -16.3347 2.00000
27 -16.2570 2.00000
28 -16.2377 2.00000
29 -16.1821 2.00000
30 -16.1115 2.00000
31 -15.9809 2.00000
32 -13.9535 2.00000
33 -13.7537 2.00000
34 -13.2203 2.00000
35 -13.0345 2.00000
36 -12.8447 2.00000
37 -12.3965 2.00000
38 -12.3847 2.00000
39 -12.2162 2.00000
40 -9.9987 2.00000
41 -9.8733 2.00000
42 -9.5797 2.00000
43 -9.4220 2.00000
44 -9.2079 2.00000
45 -8.9128 2.00000
46 -8.3985 2.00000
47 -7.4691 2.00000
48 -7.3405 2.00000
49 -6.9429 2.00000
50 -6.8784 2.00000
51 -6.7505 2.00000
52 -6.5570 2.00000
53 -6.5144 2.00000
54 -6.4814 2.00000
55 -6.3887 2.00000
56 -6.1211 2.00000
57 -6.0063 2.00000
58 -5.8907 2.00000
59 -5.7112 2.00000
60 -5.4914 2.00000
61 -5.4287 2.00000
62 -5.3400 2.00000
63 -5.2747 2.00000
64 -5.1148 2.00000
65 -5.0783 2.00000
66 -4.8888 2.00000
67 -4.7575 2.00000
68 -4.7293 2.00000
69 -4.6218 2.00000
70 -4.5065 2.00000
71 -4.4413 2.00000
72 -4.4387 2.00000
73 -4.3696 2.00000
74 -4.2233 2.00000
75 -4.1271 2.00000
76 -4.0563 2.00000
77 -3.9780 2.00000
78 -3.9365 2.00000
79 -3.8609 2.00000
80 -3.8371 2.00000
81 -3.7820 2.00000
82 -3.6957 2.00000
83 -3.6477 2.00000
84 -3.5674 2.00000
85 -3.4956 2.00000
86 -3.4040 2.00000
87 -3.3660 2.00000
88 -3.3418 2.00000
89 -3.2928 2.00000
90 -3.2190 2.00000
91 -3.1659 2.00000
92 -3.0966 2.00000
93 -3.0611 2.00000
94 -3.0100 2.00000
95 -2.9153 2.00000
96 -2.8750 2.00000
97 -2.7715 2.00000
98 -2.7544 2.00000
99 -2.6634 2.00000
100 -2.6339 2.00000
101 -2.5703 2.00000
102 -2.4974 2.00000
103 -2.4059 2.00000
104 -2.3655 2.00000
105 -2.3093 2.00000
106 -2.2417 2.00000
107 -2.1987 2.00000
108 -2.0918 2.00000
109 -2.0833 2.00000
110 -2.0382 2.00000
111 -1.9875 2.00000
112 -1.9380 2.00000
113 -1.8694 2.00000
114 -1.7907 2.00000
115 -1.7680 2.00000
116 -1.6763 2.00000
117 -1.6289 2.00000
118 -1.6085 2.00000
119 -1.5748 2.00000
120 -1.5302 2.00000
121 -1.4949 2.00000
122 -1.4430 2.00000
123 -1.3752 2.00000
124 -1.3387 2.00000
125 -1.2828 2.00000
126 -1.2438 2.00000
127 -1.2157 2.00000
128 -1.1588 2.00000
129 -1.1265 2.00000
130 -1.1044 2.00000
131 -1.0738 2.00000
132 -1.0145 2.00000
133 -0.9587 2.00000
134 -0.9072 2.00000
135 -0.8439 2.00000
136 -0.8162 2.00000
137 -0.7779 2.00000
138 -0.7594 2.00000
139 -0.7198 2.00000
140 -0.6757 2.00000
141 -0.6258 2.00000
142 -0.6037 2.00000
143 -0.5600 2.00000
144 -0.5304 2.00000
145 -0.4705 2.00000
146 -0.4423 2.00000
147 -0.4204 2.00000
148 -0.3939 2.00000
149 -0.3453 2.00000
150 -0.3217 2.00000
151 -0.2769 2.00000
152 -0.2533 2.00000
153 -0.2005 2.00000
154 -0.1715 2.00000
155 -0.1285 2.00000
156 -0.0852 2.00000
157 -0.0556 2.00000
158 -0.0425 2.00000
159 -0.0196 2.00000
160 0.0472 2.00000
161 0.0905 2.00000
162 0.1224 2.00000
163 0.1358 2.00000
164 0.2067 2.00000
165 0.2604 2.00000
166 0.3259 2.00000
167 0.3641 2.00000
168 0.3938 2.00000
169 0.4144 2.00000
170 0.4916 2.00000
171 0.5337 2.00000
172 0.5893 2.00000
173 0.6642 2.00000
174 0.6890 2.00000
175 0.7525 2.00000
176 0.8098 2.00000
177 0.8237 2.00000
178 0.8404 2.00000
179 0.9726 2.00000
180 0.9999 2.00000
181 1.0816 2.00000
182 1.2665 2.00000
183 1.3046 2.00000
184 1.3667 2.00000
185 1.5370 2.00000
186 1.6521 2.00000
187 1.7338 2.00000
188 2.0116 2.00043
189 2.1284 2.00626
190 2.2673 2.04908
191 2.3028 2.06420
192 2.3834 2.04764
193 2.4662 1.81594
194 6.3520 -0.00000
195 6.7704 -0.00000
196 7.0153 -0.00000
197 7.1502 -0.00000
198 7.3179 -0.00000
199 7.6380 -0.00000
200 7.7632 -0.00000
201 7.8341 -0.00000
202 7.8740 -0.00000
203 7.9776 0.00000
204 8.1235 0.00000
205 8.1591 0.00000
206 8.2792 0.00000
207 8.4031 0.00000
208 8.4209 0.00000
209 8.4929 0.00000
210 8.5908 0.00000
211 8.6201 0.00000
212 8.7254 0.00000
213 8.8226 0.00000
214 8.9262 0.00000
215 8.9656 0.00000
216 8.9922 0.00000
217 9.0911 0.00000
218 9.1460 0.00000
219 9.2036 0.00000
220 9.2739 0.00000
221 9.3451 0.00000
222 9.3821 0.00000
223 9.4292 0.00000
224 9.5035 0.00000
225 9.5252 0.00000
226 9.5652 0.00000
227 9.6583 0.00000
228 9.7875 0.00000
229 9.8282 0.00000
230 9.8369 0.00000
231 9.8918 0.00000
232 9.9127 0.00000
233 10.0371 0.00000
234 10.0507 0.00000
235 10.1223 0.00000
236 10.1491 0.00000
237 10.2907 0.00000
238 10.3004 0.00000
239 10.3674 0.00000
240 10.4019 0.00000
241 10.4438 0.00000
242 10.5116 0.00000
243 10.5600 0.00000
244 10.5867 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2364 2.00000
2 -17.9393 2.00000
3 -17.8499 2.00000
4 -17.7036 2.00000
5 -17.5682 2.00000
6 -17.4399 2.00000
7 -17.3948 2.00000
8 -17.3303 2.00000
9 -17.2347 2.00000
10 -17.1468 2.00000
11 -17.0209 2.00000
12 -16.9667 2.00000
13 -16.9287 2.00000
14 -16.8474 2.00000
15 -16.7739 2.00000
16 -16.7649 2.00000
17 -16.6765 2.00000
18 -16.6111 2.00000
19 -16.5898 2.00000
20 -16.5762 2.00000
21 -16.4767 2.00000
22 -16.4352 2.00000
23 -16.4141 2.00000
24 -16.4006 2.00000
25 -16.3712 2.00000
26 -16.3342 2.00000
27 -16.2549 2.00000
28 -16.2363 2.00000
29 -16.1704 2.00000
30 -16.1292 2.00000
31 -15.9777 2.00000
32 -13.9526 2.00000
33 -13.7466 2.00000
34 -13.2170 2.00000
35 -13.0453 2.00000
36 -12.8459 2.00000
37 -12.3954 2.00000
38 -12.3804 2.00000
39 -12.2260 2.00000
40 -10.0009 2.00000
41 -9.8740 2.00000
42 -9.5774 2.00000
43 -9.4212 2.00000
44 -9.2100 2.00000
45 -8.9147 2.00000
46 -8.3811 2.00000
47 -7.4360 2.00000
48 -7.2752 2.00000
49 -7.0730 2.00000
50 -6.8342 2.00000
51 -6.7358 2.00000
52 -6.6201 2.00000
53 -6.4754 2.00000
54 -6.4535 2.00000
55 -6.2899 2.00000
56 -6.1557 2.00000
57 -6.0585 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4434.10533 -3999.37962 -3728.18116 452.44135 -199.79457 225.10780
Hartree 2467.31101 2640.69248 2900.84070 31.58769 -98.76875 66.47715
E(xc) -1666.81569 -1666.49686 -1667.24770 0.38205 -0.44436 0.64977
Local -3345.16510 -3892.95472 -4446.33918 -436.44882 292.59084 -253.40102
n-local -138.00197 -121.87118 -128.46480 18.01465 0.05986 -3.68762
augment 95.07433 91.78808 91.15350 -4.00323 -0.22489 -1.01651
Kinetic 6550.70599 6459.18923 6485.45291 -80.27332 7.31128 -31.39162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 21.4743160 3.4385060 -0.3146500 -18.2996307 0.7294179 2.7379555
in kB 32.8056614 5.2529013 -0.4806813 -27.9557909 1.1143096 4.1826916
external PRESSURE = 12.5259605 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
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length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.764E+01 0.207E+02 0.389E+02 0.772E+01 -.226E+02 -.437E+02 -.144E+00 0.189E+01 0.493E+01 -.127E-03 0.290E-02 -.112E-02
0.156E+02 -.337E+02 -.265E+02 -.190E+02 0.365E+02 0.291E+02 0.337E+01 -.270E+01 -.262E+01 0.168E-02 0.208E-03 0.202E-02
0.181E+02 -.352E+02 0.374E+02 -.198E+02 0.388E+02 -.411E+02 0.156E+01 -.363E+01 0.373E+01 -.358E-02 -.174E-02 -.401E-02
0.262E+02 -.108E+02 0.274E+02 -.301E+02 0.135E+02 -.299E+02 0.400E+01 -.268E+01 0.254E+01 0.124E-02 0.312E-03 -.237E-02
-.144E+02 0.830E+00 -.377E+02 0.167E+02 -.144E+01 0.426E+02 -.230E+01 0.607E+00 -.489E+01 0.861E-03 0.354E-02 -.403E-03
-.128E+02 0.372E+02 0.606E+01 0.150E+02 -.422E+02 -.686E+01 -.225E+01 0.498E+01 0.832E+00 -.313E-02 -.941E-03 0.119E-02
-.356E+02 -.157E+02 -.147E+01 0.401E+02 0.186E+02 0.193E+01 -.449E+01 -.294E+01 -.333E+00 0.863E-04 0.900E-03 -.790E-03
-.273E+02 -.218E+02 -.107E+02 0.317E+02 0.232E+02 0.133E+02 -.441E+01 -.148E+01 -.266E+01 0.280E-02 0.664E-03 0.496E-02
0.414E+02 0.311E+01 -.298E+02 -.457E+02 -.471E+01 0.328E+02 0.439E+01 0.161E+01 -.303E+01 -.545E-02 -.425E-02 0.924E-03
0.170E+02 0.290E+02 -.162E+02 -.193E+02 -.333E+02 0.187E+02 0.235E+01 0.436E+01 -.241E+01 0.710E-03 0.188E-02 -.141E-02
0.200E+02 -.587E+02 -.124E+02 -.208E+02 0.655E+02 0.135E+02 0.834E+00 -.705E+01 -.111E+01 -.203E-03 -.314E-02 0.176E-02
-.174E+01 -.452E+02 -.806E-01 0.505E-02 0.503E+02 -.446E-01 0.175E+01 -.506E+01 0.148E+00 -.361E-03 0.249E-02 0.724E-03
0.306E+02 0.147E+02 0.278E+02 -.351E+02 -.149E+02 -.304E+02 0.467E+01 0.271E+00 0.252E+01 0.107E-03 -.199E-03 0.753E-03
0.292E+02 -.683E+01 0.527E+01 -.308E+02 0.956E+01 -.531E+01 0.160E+01 -.286E+01 0.873E-01 -.645E-03 0.513E-02 -.201E-02
0.583E+01 0.233E+01 0.121E+02 -.575E+01 -.248E+01 -.151E+02 -.639E-01 0.150E+00 0.298E+01 0.881E-03 0.114E-04 -.145E-02
-.148E+01 0.784E+01 -.695E+01 0.316E+01 -.105E+02 0.753E+01 -.160E+01 0.274E+01 -.605E+00 0.339E-03 0.380E-02 0.443E-02
0.173E+02 0.152E+02 0.520E+01 -.191E+02 -.178E+02 -.577E+01 0.180E+01 0.256E+01 0.796E+00 -.207E-03 0.183E-02 0.202E-02
-.651E+01 -.209E+02 -.214E+02 0.792E+01 0.235E+02 0.228E+02 -.143E+01 -.246E+01 -.127E+01 -.215E-02 -.398E-02 0.335E-02
0.111E+02 0.558E+01 -.246E+02 -.123E+02 -.440E+01 0.274E+02 0.121E+01 -.114E+01 -.284E+01 -.399E-03 0.440E-02 0.274E-02
0.176E+02 -.217E+02 -.171E+02 -.194E+02 0.244E+02 0.180E+02 0.166E+01 -.267E+01 -.921E+00 -.133E-02 -.463E-02 0.515E-02
-.272E+02 -.354E+02 -.201E+02 0.281E+02 0.399E+02 0.227E+02 -.826E+00 -.451E+01 -.280E+01 -.112E-03 -.379E-02 0.111E-02
0.166E+02 -.207E+02 0.529E+02 -.180E+02 0.227E+02 -.594E+02 0.164E+01 -.193E+01 0.654E+01 -.760E-03 0.459E-04 0.675E-02
-.380E+02 0.120E+02 0.743E+01 0.441E+02 -.136E+02 -.946E+01 -.613E+01 0.155E+01 0.216E+01 -.591E-02 -.226E-02 0.472E-02
-----------------------------------------------------------------------------------------------
0.507E+02 -.117E+03 -.705E+01 0.135E-12 -.728E-13 -.515E-13 -.508E+02 0.117E+03 0.710E+01 0.250E-01 -.253E-02 -.629E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83184 6.81709 9.05934 -0.048707 -0.018585 0.009822
7.91407 5.92288 7.19704 0.141222 0.004776 -0.007457
3.90823 4.34110 0.51060 -0.107014 0.058666 -0.040875
2.34746 7.61601 2.38027 0.055428 -0.005483 -0.007033
7.02101 8.26175 0.32224 0.134803 0.043434 0.063576
5.62233 5.72586 7.19472 -0.102622 -0.052230 -0.030699
2.38083 1.17212 4.79662 0.005238 -0.037437 0.079770
5.56777 4.31987 3.08757 0.123169 0.106945 0.020547
5.42350 0.96112 9.48523 -0.000613 0.028624 0.096943
0.40375 4.98848 5.34793 -0.039670 0.052526 -0.021341
4.47102 0.22543 6.87964 -0.033185 -0.095726 0.002935
2.24598 2.30345 9.80542 0.031323 0.008204 0.014753
9.88821 1.52181 8.80126 0.039063 -0.019135 -0.011331
8.60228 8.83409 4.02092 0.077852 0.005358 -0.051226
5.91210 1.57912 2.14966 0.033468 -0.111729 -0.060541
9.92332 6.92734 0.47962 0.002668 -0.030192 -0.092429
8.83158 3.82859 7.33251 -0.055835 -0.032392 0.030058
6.06579 2.74217 7.21397 -0.019651 0.046702 0.089191
1.78478 0.53913 1.93991 0.041712 0.092091 0.077121
5.60074 8.08525 5.39462 -0.037010 0.106359 0.070001
0.16826 9.84846 6.28397 -0.007192 0.008578 0.107177
5.00372 8.85712 2.58088 -0.075356 -0.103410 0.040185
0.19386 7.26079 7.61889 -0.030220 0.020042 0.173465
8.46279 5.79999 3.01980 -0.036219 0.082884 -0.029163
8.99081 1.47341 1.67577 0.095468 0.043964 -0.077979
6.36356 6.96941 9.69812 0.060738 0.019851 -0.098726
3.92145 5.78925 9.93668 -0.003266 0.010110 0.000422
5.24803 4.27057 1.44300 -0.040760 0.006500 0.094432
2.63523 0.42191 3.33124 0.021649 0.059296 0.052305
2.51619 0.97408 0.55706 -0.050825 0.100265 -0.076420
3.66716 3.13432 9.54040 0.000675 0.048806 -0.037119
5.20652 4.12615 7.06138 -0.044361 -0.058943 -0.080232
6.24306 8.16013 1.77830 -0.121344 -0.016195 -0.067457
5.38170 6.51599 5.77234 -0.009819 0.055922 0.102913
4.19429 0.53899 8.46874 -0.051008 -0.029470 0.057534
4.95392 1.32604 0.83937 -0.096857 -0.024083 -0.196976
8.56691 7.41112 3.24046 0.010677 0.038819 0.014147
6.16663 2.27166 8.76800 -0.007688 -0.049190 -0.006771
5.46890 1.46784 6.36982 -0.122814 -0.057523 -0.052536
0.50244 6.71269 9.14012 -0.054667 0.043773 -0.089715
1.34334 1.76799 8.53688 0.016574 -0.021338 0.020738
0.91410 8.70776 7.30456 0.009354 0.035542 -0.039366
8.68828 7.34495 7.60440 0.024238 -0.019793 -0.056153
1.09678 7.21946 1.39927 0.000160 0.027252 -0.026086
7.55909 3.03063 6.60764 0.007113 -0.014619 -0.026785
9.20141 3.02662 8.71071 -0.001595 -0.035959 0.021947
6.94505 5.20143 3.29699 -0.130690 0.094205 -0.075632
4.69222 8.14296 4.02759 0.073736 0.133554 -0.098827
5.11699 8.87347 6.78185 -0.054948 0.009251 -0.059144
9.87238 8.79461 5.09350 0.026916 0.024817 0.013566
3.57002 8.60964 1.77274 0.122611 0.049104 -0.087210
5.63222 0.15858 2.94810 -0.014090 0.036549 -0.120834
0.61375 6.18061 6.46955 -0.010214 0.019202 -0.069587
10.09752 3.69673 6.27417 -0.049102 -0.096415 0.015822
9.47575 5.14289 4.12553 -0.123996 0.123136 -0.048587
9.65502 0.96479 0.19477 -0.043466 0.026665 0.048344
6.69251 9.78713 9.48195 0.080999 0.080475 -0.013746
8.86817 0.31611 3.14023 -0.007468 0.033211 -0.068139
1.39213 3.70391 0.52199 -0.059461 -0.100391 -0.103442
9.12742 0.40932 7.51263 0.065753 -0.068087 -0.081101
7.18528 8.96147 5.18626 -0.055979 -0.051382 -0.013477
7.40539 2.29722 1.35397 -0.032101 -0.268656 0.020240
8.92231 5.52401 1.21916 -0.044950 0.010624 0.058689
8.75469 8.19583 0.38957 -0.103344 -0.004099 0.026187
3.19733 0.08755 5.82884 0.142423 -0.002198 -0.003280
1.81269 4.80154 4.47425 0.093456 -0.164071 0.052853
4.23336 4.82915 4.00295 -0.139164 0.229043 -0.027630
5.71942 2.65995 3.46319 -0.069611 0.122117 0.030338
0.78405 1.06539 5.42030 0.041774 -0.043478 0.048762
3.16440 2.68223 4.74277 0.077472 -0.084333 0.032686
2.44619 4.21543 1.39702 -0.026430 -0.122691 0.063107
3.06626 4.07314 4.44135 0.073867 -0.071052 -0.060616
9.14074 9.12467 0.18896 0.050824 -0.017579 0.036959
2.89516 9.28098 5.69850 0.061232 -0.011948 0.034896
5.92525 2.33538 4.40898 -0.068228 -0.116753 -0.094192
7.25556 2.62088 0.32189 0.019570 -0.139832 -0.018255
0.41959 1.96041 5.77389 -0.013029 -0.000759 -0.048516
2.19459 5.08957 1.85339 -0.051508 0.039197 0.025160
6.72563 9.39714 8.44653 -0.064578 0.047294 0.131818
8.11525 0.91696 3.70008 0.028011 0.029674 -0.073307
1.07529 4.44643 9.92471 -0.082943 -0.084857 0.003826
8.32212 0.96008 7.00684 0.075394 0.018144 0.073905
7.64133 8.84153 6.17823 0.031604 0.004675 0.034882
9.37149 4.54007 1.06876 -0.052909 0.040095 0.032413
7.60936 0.22533 9.56366 0.009270 -0.043381 0.126965
9.79199 0.61251 3.67545 -0.007504 -0.015696 0.013845
0.52123 3.39899 1.10751 0.024686 0.007341 -0.022173
8.66610 9.70452 8.00283 0.075757 0.051508 0.013014
4.11055 5.83519 4.14095 0.062934 -0.228188 -0.057789
6.81498 9.99811 5.16201 0.014736 0.035054 0.023898
7.94732 5.48905 0.69452 0.131943 0.042669 -0.048954
4.12151 8.11888 9.03434 0.016544 -0.125897 0.051613
7.98889 5.85464 5.70976 0.011385 0.007662 -0.032019
3.02965 6.33625 2.61418 0.073522 0.084404 -0.016362
1.02970 9.46917 1.63984 0.070405 -0.048995 0.229129
9.71071 2.64399 2.21771 -0.022669 0.071392 0.144013
1.80810 8.14307 3.64765 -0.022936 0.031282 -0.025321
0.92452 1.66299 2.29070 -0.134493 0.021235 -0.034059
7.56867 3.21050 1.93890 0.036522 -0.029424 -0.132331
1.57853 5.09387 3.52564 0.161319 0.125108 0.051328
4.11248 2.42118 4.41637 -0.003149 -0.030383 0.140705
-----------------------------------------------------------------------------------
total drift: -0.007641 0.004283 -0.008100
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.5562116213 eV
energy without entropy= -658.6085180289 energy(sigma->0) = -658.57364709
d Force = 0.5097416E-01[ 0.248E-01, 0.771E-01] d Energy = 0.5099952E-01-0.254E-04
d Force = 0.4476224E+01[ 0.464E+01, 0.431E+01] d Ewald = 0.4475648E+01 0.575E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.051000 1 .order -0.050974 -0.077143 -0.024806
(g-gl).g = 0.150E+00 g.g = 0.147E+00 gl.gl = 0.171E+00
g(Force) = 0.147E+00 g(Stress)= 0.000E+00 ortho =-0.134E-04
gamma = 0.88014
trial = 0.52407
opt step = 0.77246 (harmonic = 0.77246) maximal distance =0.05028626
next E = -658.562065 (d E = -0.05685)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1778838E-02 (-0.5286379E+00)
number of electron 386.0000004 magnetization
augmentation part 18.9998364 magnetization
free energy = -0.658554427589E+03 energy without entropy= -0.658605956839E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4584
total energy-change (2. order) :-0.8780027E-02 (-0.1058431E-01)
number of electron 386.0000004 magnetization
augmentation part 19.0018070 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
0.8882
free energy = -0.658563207616E+03 energy without entropy= -0.658614208516E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.8222419E-03 (-0.2325783E-03)
number of electron 386.0000004 magnetization
augmentation part 19.0009664 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4691
1.0043 1.9338
free energy = -0.658562385374E+03 energy without entropy= -0.658613210385E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) : 0.3176660E-03 (-0.1742388E-03)
number of electron 386.0000004 magnetization
augmentation part 19.0001175 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3241
2.1647 0.9038 0.9038
free energy = -0.658562067708E+03 energy without entropy= -0.658612262230E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4688
total energy-change (2. order) :-0.7720872E-05 (-0.4130370E-04)
number of electron 386.0000004 magnetization
augmentation part 19.0002178 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.3612 1.0238 1.0238 0.8120
free energy = -0.658562075429E+03 energy without entropy= -0.658611824040E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1880782E-04 (-0.1310202E-04)
number of electron 386.0000004 magnetization
augmentation part 19.0003385 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2537
2.3589 1.0279 1.0279 0.9270 0.9270
free energy = -0.658562056621E+03 energy without entropy= -0.658611276711E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.1836314E-04 (-0.2012502E-05)
number of electron 386.0000004 magnetization
augmentation part 19.0003860 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
2.4465 1.2483 1.2483 0.9696 0.9696 0.7467
free energy = -0.658562038258E+03 energy without entropy= -0.658610772950E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3040
total energy-change (2. order) : 0.1252374E-04 (-0.1041131E-05)
number of electron 386.0000004 magnetization
augmentation part 19.0003576 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
2.4473 1.2488 1.2488 0.9695 0.9695 0.7478 0.0155
free energy = -0.658562025734E+03 energy without entropy= -0.658610422872E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3192
total energy-change (2. order) :-0.1912203E-04 ( 0.1209423E-06)
number of electron 386.0000004 magnetization
augmentation part 19.0003713 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0430
2.4454 1.2413 1.2413 0.9715 0.9715 0.7361 0.4436 0.2934
free energy = -0.658562044856E+03 energy without entropy= -0.658610955009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4352
total energy-change (2. order) :-0.2878321E-04 (-0.9425888E-06)
number of electron 386.0000004 magnetization
augmentation part 19.0003767 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4703
3.7188 2.4985 1.3092 1.3092 0.7853 0.9975 0.9975 0.8082 0.8082
free energy = -0.658562073640E+03 energy without entropy= -0.658612029394E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5704
total energy-change (2. order) :-0.3954130E-04 (-0.3005060E-05)
number of electron 386.0000004 magnetization
augmentation part 19.0003370 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5453
5.1036 2.5379 1.3308 1.3308 0.9002 0.9002 0.9837 0.9837 0.7441 0.6382
free energy = -0.658562113181E+03 energy without entropy= -0.658613920410E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.3295304E-04 (-0.1557376E-04)
number of electron 386.0000004 magnetization
augmentation part 19.0004223 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
6.3300 2.5396 1.3358 1.3358 0.8714 0.8714 0.9629 0.9629 0.7717 0.5985
0.5985
free energy = -0.658562146134E+03 energy without entropy= -0.658614721242E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) :-0.2022374E-04 ( 0.3683950E-06)
number of electron 386.0000004 magnetization
augmentation part 19.0003862 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
6.4317 2.5399 1.3364 1.3364 0.8684 0.8684 0.9622 0.9622 0.7706 0.5921
0.5921 0.0608
free energy = -0.658562166358E+03 energy without entropy= -0.658615284205E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4192
total energy-change (2. order) :-0.1199929E-04 (-0.3902283E-05)
number of electron 386.0000004 magnetization
augmentation part 19.0003446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3764
6.6753 2.5409 1.3388 1.3388 0.9602 0.9602 0.8632 0.8632 0.7658 0.5635
0.5635 0.2299 0.2299
free energy = -0.658562178357E+03 energy without entropy= -0.658615468749E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 43( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2360
total energy-change (2. order) :-0.3644484E-05 (-0.1123105E-06)
number of electron 386.0000004 magnetization
augmentation part 19.0003446 magnetization
free energy = -0.658562182001E+03 energy without entropy= -0.658615532999E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9299 2 -85.4901 3 -86.4776 4 -86.0969 5 -86.3088
6 -86.0922 7 -85.8559 8 -86.3120 9 -86.5321 10 -86.6260
11 -86.5784 12 -86.2992 13 -86.7543 14 -85.9597 15 -86.1966
16 -86.3354 17 -86.5565 18 -87.0108 19 -85.6931 20 -86.4547
21 -86.2791 22 -86.9423 23 -86.8740 24 -86.5496 25 -85.7215
26 -72.5631 27 -72.6477 28 -72.6754 29 -72.2552 30 -72.3383
31 -72.5306 32 -72.9422 33 -72.5996 34 -72.7144 35 -72.7478
36 -72.4944 37 -72.4648 38 -72.6837 39 -73.0771 40 -72.4754
41 -72.6459 42 -72.4674 43 -72.6468 44 -72.6448 45 -72.9327
46 -72.8332 47 -72.6295 48 -72.8079 49 -72.6398 50 -72.1772
51 -72.7088 52 -72.5762 53 -72.7356 54 -72.8738 55 -72.5619
56 -72.9904 57 -50.1387 58 -50.0989 59 -50.6564 60 -50.2058
61 -49.9171 62 -49.5916 63 -50.0866 64 -64.7373 65 -64.5040
66 -64.5207 67 -64.4614 68 -64.7713 69 -64.4844 70 -64.4581
71 -65.0064 72 -28.8684 73 -35.6203 74 -35.7718 75 -35.8972
76 -33.8918 77 -35.2699 78 -35.6550 79 -34.4082 80 -34.4009
81 -33.7369 82 -34.3317 83 -34.2146 84 -34.1518 85 -34.5329
86 -33.9914 87 -34.0027 88 -34.3845 89 -35.1012 90 -34.3064
91 -34.1055 92 -32.6645 93 -32.6456 94 -32.7564 95 -32.8574
96 -32.3784 97 -32.5230 98 -32.7368 99 -34.1483 100 -35.7652
101 -35.1828
E-fermi : 2.5750 XC(G=0): -9.1557 alpha+bet :-10.1318
Fermi energy: 2.5749517109
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2553 2.00000
2 -17.8966 2.00000
3 -17.8422 2.00000
4 -17.6879 2.00000
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soft charge-density along one line, spin component 1
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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 492.47108 492.47108 492.47108
Ewald -4436.38035 -3998.76944 -3728.75564 451.07325 -198.05354 224.97792
Hartree 2465.91609 2639.64813 2901.56258 31.12996 -98.02204 67.04374
E(xc) -1666.72293 -1666.39631 -1667.14873 0.37655 -0.44882 0.65761
Local -3341.53442 -3891.90769 -4446.82054 -434.77603 290.10828 -254.05294
n-local -138.16923 -121.94464 -128.71347 17.97919 0.14224 -3.78704
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Kinetic 6550.18894 6458.45161 6485.44218 -79.94452 7.33449 -31.16520
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.8365580 3.3227442 -0.7960683 -18.1618024 0.8359505 2.6674659
in kB 31.8313779 5.0760556 -1.2161294 -27.7452348 1.2770563 4.0750067
external PRESSURE = 11.8971014 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
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length of vectors
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FORCES acting on ions
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-----------------------------------------------------------------------------------------------
0.513E+02 -.118E+03 -.824E+01 0.242E-12 0.338E-13 -.835E-13 -.513E+02 0.118E+03 0.826E+01 0.664E-02 -.685E-02 -.240E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83181 6.81685 9.05768 -0.064080 -0.062491 0.031504
7.91327 5.92185 7.19680 0.146938 0.016021 -0.007884
3.90787 4.34042 0.51121 -0.090663 0.014962 0.001108
2.34755 7.61834 2.37958 0.101887 -0.000536 0.025217
7.02101 8.26118 0.32002 0.132129 0.005719 0.128424
5.62159 5.72650 7.19186 -0.128153 -0.080382 -0.082926
2.38130 1.17098 4.79875 -0.010839 -0.088124 0.084473
5.56596 4.31901 3.09188 0.122248 0.122811 0.000724
5.42498 0.96185 9.48608 0.007443 0.039279 0.099809
0.40206 4.98560 5.34612 -0.103558 0.101437 0.061890
4.46993 0.22604 6.88456 -0.108778 -0.176108 -0.159692
2.24644 2.30322 9.80432 0.013893 -0.010385 0.025813
9.88866 1.52023 8.80108 0.020064 0.017705 -0.018705
8.60023 8.83524 4.01905 0.105088 0.046843 -0.004583
5.91609 1.58588 2.14532 0.038155 -0.189380 0.101289
9.92260 6.92568 0.48198 0.076256 -0.033553 -0.153905
8.83139 3.82737 7.33208 -0.099199 -0.032094 0.080968
6.06453 2.74166 7.21233 0.019442 0.093189 0.143605
1.78924 0.53957 1.93957 0.016506 0.084599 0.113003
5.60004 8.08666 5.39569 -0.038148 0.150024 -0.017032
0.16907 9.84814 6.28206 -0.041562 -0.017233 0.115643
5.00572 8.85999 2.57914 -0.131455 -0.143833 0.105662
0.19403 7.25974 7.61686 -0.067066 0.023585 0.265716
8.45951 5.80198 3.02045 -0.074111 0.051065 0.005791
8.98968 1.47731 1.67666 0.090169 0.046244 -0.095433
6.36559 6.96956 9.69178 0.056877 0.040647 -0.083969
3.92520 5.78618 9.93851 0.024743 0.107168 -0.065074
5.24574 4.26926 1.44771 -0.068215 -0.013093 0.063597
2.63797 0.42242 3.33297 0.007402 0.066989 0.009839
2.51821 0.97336 0.55537 -0.044493 0.112331 -0.073193
3.66744 3.13416 9.53998 -0.007401 0.046326 -0.026285
5.20426 4.12480 7.06090 -0.031364 -0.006496 -0.085484
6.23893 8.15541 1.77635 -0.044760 -0.034042 -0.148363
5.38072 6.51735 5.76707 -0.000076 -0.023301 0.195732
4.19519 0.53895 8.47170 -0.071155 -0.025838 0.087368
4.95712 1.32681 0.84043 -0.159205 -0.020945 -0.263665
8.56713 7.41323 3.24062 0.003212 -0.034737 -0.027564
6.16713 2.27195 8.76759 -0.015938 -0.049504 -0.030197
5.46811 1.46724 6.37195 -0.148443 -0.096435 -0.078208
0.50327 6.71226 9.14153 -0.081066 0.060133 -0.145197
1.34374 1.76730 8.53582 0.018923 -0.020054 0.021417
0.91477 8.70733 7.30346 -0.008691 0.025835 -0.041857
8.68592 7.34476 7.60521 0.082071 -0.033853 -0.062827
1.09867 7.21575 1.40004 -0.038711 0.025229 -0.038644
7.55817 3.03051 6.60600 0.006238 -0.017219 -0.017658
9.20070 3.02665 8.71225 0.009558 -0.064693 -0.005797
6.93699 5.20801 3.29866 -0.010739 0.132063 -0.085790
4.68949 8.14687 4.02824 0.112058 0.171382 -0.123951
5.11623 8.87296 6.78288 -0.054470 0.041612 -0.023568
9.87153 8.79291 5.09201 0.026631 0.055061 0.014772
3.57119 8.61125 1.77126 0.102052 0.060510 -0.080170
5.64065 0.15870 2.94237 0.000392 0.129555 -0.140762
0.61366 6.17914 6.46893 -0.013418 -0.007817 -0.103008
10.09666 3.69670 6.27589 -0.014287 -0.117003 -0.012964
9.46972 5.14238 4.12916 -0.151351 0.140817 -0.097094
9.65788 0.96399 0.19553 -0.076728 0.056375 0.099082
6.69322 9.78796 9.48327 0.110822 0.088570 -0.011955
8.86433 0.31712 3.13904 0.021758 0.022156 -0.086522
1.38947 3.70215 0.52116 -0.009106 -0.114125 -0.106943
9.12617 0.40912 7.51124 0.073320 -0.070001 -0.070390
7.18565 8.96278 5.18531 -0.095045 -0.091943 0.014696
7.40479 2.30624 1.34589 0.048471 -0.310052 0.020500
8.92212 5.52317 1.21982 -0.075836 -0.012721 0.091985
8.75627 8.19354 0.38928 -0.176069 0.045302 0.034193
3.19436 0.08374 5.83084 0.265179 0.103948 0.091766
1.80733 4.79690 4.47232 0.277388 -0.273459 0.077557
4.23077 4.82468 4.00593 -0.172447 0.426820 -0.017278
5.72499 2.66059 3.46665 -0.052693 0.076912 -0.023171
0.78263 1.06555 5.41968 0.060788 -0.022028 0.026135
3.16667 2.67987 4.74712 0.007835 -0.068231 0.060875
2.44315 4.21704 1.39433 -0.004084 -0.185098 0.043529
3.06392 4.06765 4.43764 -0.005270 0.012448 0.006150
9.14222 9.12342 0.19210 0.052623 -0.026627 0.037238
2.90132 9.27676 5.69647 0.034211 -0.074398 0.017892
5.93181 2.33270 4.41096 -0.066325 -0.117885 -0.100978
7.25706 2.61416 0.30785 0.027591 -0.113803 0.033325
0.41983 1.96019 5.77581 -0.017607 -0.001859 -0.051920
2.19185 5.09050 1.84827 -0.074528 0.100505 0.061518
6.73142 9.39992 8.44742 -0.070416 0.048471 0.127581
8.11763 0.91999 3.70283 -0.006388 0.040787 -0.064281
1.07745 4.44133 9.92042 -0.110712 -0.051780 -0.017295
8.31974 0.96110 7.00762 0.092574 0.010006 0.073548
7.64189 8.84237 6.17694 0.037749 -0.000415 0.039348
9.36946 4.53781 1.07058 -0.054624 0.059280 0.036319
7.61074 0.22552 9.57024 -0.004136 -0.047435 0.121354
9.78964 0.61084 3.67249 0.012364 -0.013565 0.012232
0.51682 3.40112 1.10536 0.026338 -0.003341 -0.014797
8.66424 9.70509 8.00286 0.085864 0.052904 0.004463
4.10612 5.83524 4.14135 0.082570 -0.399720 -0.076102
6.81428 9.99777 5.16363 0.006208 0.073932 0.014378
7.94678 5.48816 0.69552 0.136270 0.046455 -0.052452
4.11857 8.11622 9.03318 0.013435 -0.115290 0.056675
7.98902 5.85369 5.70968 0.007794 0.009101 -0.028086
3.03497 6.34023 2.61456 0.055357 0.086951 -0.019446
1.03569 9.46815 1.64056 0.066815 -0.049428 0.227788
9.70874 2.64384 2.23308 -0.029313 0.058394 0.111835
1.80683 8.14334 3.64878 -0.014290 0.026228 -0.047341
0.92360 1.66099 2.29080 -0.113322 0.008437 -0.043953
7.56781 3.22211 1.92685 0.031211 -0.024723 -0.162098
1.58264 5.10514 3.52933 0.130822 0.163087 -0.045799
4.11720 2.42217 4.43254 0.044603 -0.059138 0.116933
-----------------------------------------------------------------------------------
total drift: -0.010452 0.004794 -0.008841
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.5621820014 eV
energy without entropy= -658.6155329991 energy(sigma->0) = -658.57996567
d Force = 0.5967599E-02[ 0.178E-03, 0.118E-01] d Energy = 0.5970380E-02-0.278E-05
d Force = 0.2239430E+01[ 0.228E+01, 0.220E+01] d Ewald = 0.2239384E+01 0.465E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.8747747E-02 (-0.2273340E+01)
number of electron 386.0000045 magnetization
augmentation part 18.9996319 magnetization
free energy = -0.658570926104E+03 energy without entropy= -0.658621635348E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.3901700E-01 (-0.4669459E-01)
number of electron 386.0000045 magnetization
augmentation part 19.0040289 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8808
0.8808
free energy = -0.658609943108E+03 energy without entropy= -0.658656602500E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) : 0.3935772E-02 (-0.1067920E-02)
number of electron 386.0000045 magnetization
augmentation part 19.0012798 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4333
1.0103 1.8562
free energy = -0.658606007336E+03 energy without entropy= -0.658650285659E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.2210880E-02 (-0.7022886E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9991874 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
2.1464 0.9239 0.9239
free energy = -0.658603796457E+03 energy without entropy= -0.658643901425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4696
total energy-change (2. order) : 0.1429696E-03 (-0.3094008E-03)
number of electron 386.0000045 magnetization
augmentation part 18.9998380 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2235
2.2566 0.9535 0.9535 0.7306
free energy = -0.658603653487E+03 energy without entropy= -0.658642102946E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.1918849E-03 (-0.6978685E-04)
number of electron 386.0000045 magnetization
augmentation part 18.9999141 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2787
2.4089 1.0959 1.0959 0.8965 0.8965
free energy = -0.658603461602E+03 energy without entropy= -0.658641206909E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5056
total energy-change (2. order) : 0.1826711E-03 (-0.8404097E-05)
number of electron 386.0000045 magnetization
augmentation part 19.0001186 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4351
2.8143 2.0435 0.9827 0.8583 0.9560 0.9560
free energy = -0.658603278931E+03 energy without entropy= -0.658640044140E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4952
total energy-change (2. order) : 0.1318669E-03 (-0.2014528E-04)
number of electron 386.0000045 magnetization
augmentation part 19.0002835 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4687
3.0939 2.0278 1.3334 0.9723 0.9723 0.9408 0.9408
free energy = -0.658603147064E+03 energy without entropy= -0.658638753430E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4632
total energy-change (2. order) :-0.1201213E-04 (-0.2745868E-04)
number of electron 386.0000045 magnetization
augmentation part 19.0000989 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3522
3.0864 2.1774 1.2186 1.2186 0.9341 0.9341 0.8895 0.3589
free energy = -0.658603159076E+03 energy without entropy= -0.658638471706E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 44( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) : 0.1528566E-05 (-0.1801111E-05)
number of electron 386.0000045 magnetization
augmentation part 19.0000989 magnetization
free energy = -0.658603157548E+03 energy without entropy= -0.658638467926E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.0333 7 -85.9391 8 -86.2632 9 -86.4998 10 -86.6349
11 -86.6200 12 -86.2719 13 -86.7824 14 -85.9779 15 -86.2095
16 -86.3637 17 -86.5408 18 -87.0070 19 -85.7330 20 -86.4738
21 -86.3416 22 -86.9388 23 -86.9042 24 -86.5506 25 -85.7463
26 -72.5008 27 -72.5977 28 -72.6136 29 -72.3208 30 -72.3409
31 -72.4961 32 -72.9073 33 -72.5670 34 -72.6745 35 -72.7377
36 -72.4872 37 -72.4776 38 -72.6865 39 -73.0624 40 -72.5161
41 -72.6515 42 -72.5042 43 -72.6418 44 -72.6498 45 -72.9321
46 -72.8325 47 -72.6208 48 -72.8395 49 -72.6924 50 -72.2063
51 -72.7076 52 -72.5670 53 -72.7179 54 -72.8630 55 -72.5563
56 -73.0038 57 -50.1188 58 -50.1275 59 -50.6064 60 -50.2431
61 -49.9294 62 -49.6142 63 -50.0882 64 -64.7528 65 -64.6851
66 -64.5102 67 -64.3846 68 -64.7594 69 -64.6604 70 -64.4596
71 -64.8874 72 -28.8197 73 -35.6274 74 -35.8675 75 -35.8875
76 -33.8797 77 -35.3800 78 -35.5274 79 -34.4237 80 -34.4223
81 -33.6949 82 -34.3632 83 -34.2111 84 -34.1579 85 -34.5506
86 -34.0391 87 -33.9775 88 -34.4223 89 -35.2076 90 -34.3104
91 -34.1251 92 -32.6419 93 -32.6055 94 -32.7494 95 -32.8636
96 -32.3622 97 -32.5415 98 -32.7545 99 -34.1254 100 -35.7016
101 -35.2163
E-fermi : 2.6542 XC(G=0): -9.1565 alpha+bet :-10.1318
Fermi energy: 2.6542277651
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -17.8955 2.00000
3 -17.8339 2.00000
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66 -4.8933 2.00000
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166 0.3220 2.00000
167 0.3620 2.00000
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170 0.4862 2.00000
171 0.5412 2.00000
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175 0.7422 2.00000
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185 1.5624 2.00000
186 1.6464 2.00000
187 1.7293 2.00000
188 2.0492 2.00016
189 2.1226 2.00111
190 2.1454 2.00190
191 2.3350 2.04650
192 2.3956 2.06960
193 2.5223 1.88989
194 6.4005 -0.00000
195 6.8096 -0.00000
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207 8.4041 0.00000
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215 8.9566 0.00000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2359 2.00000
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3 -17.8329 2.00000
4 -17.6902 2.00000
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27 -16.2373 2.00000
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44 -9.2230 2.00000
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63 -5.3036 2.00000
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k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4436.23404 -4002.51501 -3725.04291 444.50928 -202.00044 226.91904
Hartree 2465.17942 2636.75948 2905.33192 29.68662 -97.79808 68.48704
E(xc) -1666.64964 -1666.29300 -1667.08308 0.37817 -0.43677 0.66773
Local -3340.53630 -3884.30916 -4455.20016 -427.35780 292.98050 -257.21763
n-local -138.33993 -122.55257 -128.81805 17.52843 -0.17521 -3.86877
augment 95.07200 91.78916 91.19729 -3.95355 -0.19000 -0.98919
Kinetic 6549.21207 6458.04516 6485.84594 -78.96735 7.79286 -31.15627
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 20.1746503 3.3951494 -1.2979742 -18.1761998 0.1728637 2.8419483
in kB 30.8202016 5.1866667 -1.9828758 -27.7672294 0.2640786 4.3415582
external PRESSURE = 11.3413308 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
0.507E+02 -.118E+03 -.659E+01 0.362E-12 -.185E-12 0.536E-12 -.507E+02 0.118E+03 0.656E+01 0.113E-01 -.153E-02 0.228E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82999 6.81469 9.05541 0.073472 -0.123847 -0.060908
7.91583 5.92033 7.19614 -0.054176 -0.057418 -0.026953
3.90468 4.33954 0.51238 -0.079823 0.002970 0.115452
2.35055 7.62270 2.37898 0.090652 0.022132 -0.027304
7.02468 8.26027 0.31937 -0.102034 -0.062458 0.039968
5.61664 5.72550 7.18416 -0.037997 -0.056714 0.055369
2.38188 1.16640 4.80512 0.122887 0.058636 -0.090090
5.56592 4.32079 3.10004 -0.178746 0.149135 0.049769
5.42798 0.96431 9.49046 0.013326 -0.062693 -0.132719
0.39599 4.98299 5.34441 -0.047723 0.018756 -0.002369
4.46487 0.22231 6.88942 0.189663 -0.000501 0.189244
2.24770 2.30248 9.80298 0.013099 0.063137 -0.013845
9.89008 1.51773 8.80023 0.010204 0.056477 0.037918
8.59928 8.83870 4.01539 0.041720 0.031413 0.046291
5.92468 1.59340 2.13992 -0.102109 -0.109494 0.124105
9.92334 6.92163 0.48218 0.055455 -0.019663 -0.093666
8.82829 3.82418 7.33351 -0.072823 0.026221 0.085149
6.06269 2.74330 7.21322 -0.029760 0.003993 0.031480
1.79811 0.54274 1.94205 -0.034810 0.075707 -0.041714
5.59767 8.09347 5.39726 -0.036375 -0.094380 -0.098128
0.16944 9.84705 6.28167 -0.143012 -0.186099 0.097642
5.00584 8.86142 2.57879 0.065157 0.010611 -0.079417
0.19251 7.25842 7.62039 -0.059584 -0.009097 -0.003806
8.45126 5.80715 3.02184 -0.128438 -0.005678 -0.003613
8.99005 1.48596 1.67568 0.086643 0.072934 -0.018927
6.37101 6.97097 9.67749 0.059299 0.121568 -0.029100
3.93297 5.78334 9.94015 -0.008750 0.121568 -0.026618
5.23952 4.26642 1.45836 -0.111794 -0.036607 -0.037856
2.64335 0.42524 3.33651 0.011328 0.051721 0.066141
2.52080 0.97511 0.55015 -0.080692 -0.028644 0.137775
3.66775 3.13514 9.53846 -0.029937 0.025730 -0.037266
5.19914 4.12209 7.05761 -0.026969 -0.003888 -0.098969
6.22987 8.14556 1.76856 -0.020821 -0.013192 -0.095133
5.37888 6.51929 5.76254 -0.005626 0.128485 0.093983
4.19490 0.53814 8.47971 -0.070321 -0.066822 -0.060692
4.95874 1.32769 0.83513 -0.147922 0.075185 0.055160
8.56763 7.41625 3.24014 -0.004001 -0.000158 -0.056000
6.16763 2.27113 8.76598 0.002391 -0.016769 -0.033593
5.46249 1.46346 6.37381 -0.117188 -0.041878 -0.025991
0.50260 6.71311 9.14018 -0.057485 0.032035 -0.049625
1.34503 1.76546 8.53441 -0.013838 -0.048353 -0.020816
0.91578 8.70724 7.30023 -0.024540 -0.027518 -0.010863
8.68375 7.34346 7.60501 0.185602 0.029397 -0.041748
1.10115 7.20946 1.40042 -0.031262 0.053700 -0.028754
7.55661 3.02980 6.60242 -0.034437 -0.047308 0.014622
9.19964 3.02491 8.71500 0.009634 -0.121666 -0.033005
6.92147 5.22407 3.29943 0.216034 0.210032 -0.079448
4.68744 8.15899 4.02603 0.115711 0.141640 0.076580
5.11330 8.87315 6.78416 -0.069675 0.044225 -0.003910
9.87066 8.79123 5.08960 0.048431 0.151204 0.033047
3.57622 8.61595 1.76624 -0.042637 0.050336 -0.042434
5.65656 0.16251 2.92766 -0.067368 -0.044662 -0.089326
0.61312 6.17614 6.46490 -0.046984 0.138655 0.030285
10.09466 3.69340 6.27876 0.014962 -0.127554 -0.071804
9.45416 5.14531 4.13334 -0.003283 0.088992 -0.025770
9.66115 0.96403 0.19970 -0.067570 0.083931 0.030120
6.69762 9.79198 9.48543 0.048839 0.027856 0.116249
8.85770 0.31964 3.13440 0.089734 0.013400 -0.037681
1.38419 3.69569 0.51665 0.033498 -0.040438 -0.076431
9.12586 0.40681 7.50667 0.096231 0.017173 0.009610
7.18370 8.96271 5.18392 -0.034189 -0.017266 0.057171
7.40501 2.31468 1.33123 0.150851 -0.192085 -0.004082
8.91965 5.52123 1.22361 -0.010332 0.025499 0.097376
8.75440 8.19047 0.38969 0.015191 0.053818 0.041498
3.19609 0.07942 5.83716 -0.091307 -0.085043 -0.097535
1.80490 4.78058 4.47084 -0.059855 -0.137774 -0.050339
4.22111 4.82805 4.01106 0.092004 -0.343515 -0.219162
5.73406 2.66391 3.47254 0.000037 -0.041241 -0.157698
0.78164 1.06523 5.41922 0.113322 -0.039498 0.046292
3.17116 2.67352 4.75701 -0.098917 -0.062673 0.107919
2.43731 4.21494 1.39045 0.001009 -0.055798 0.153128
3.05936 4.05763 4.43082 0.080447 0.099935 0.099978
9.14647 9.12032 0.19904 0.021231 -0.052921 0.045081
2.91390 9.26675 5.69313 0.045299 0.068281 0.035761
5.94235 2.32440 4.41189 -0.058313 -0.100455 -0.085295
7.26067 2.59832 0.28227 0.038957 -0.102934 0.169500
0.41979 1.95973 5.77799 -0.017909 0.029123 -0.051358
2.18462 5.09505 1.84032 -0.043577 -0.058550 -0.030542
6.74041 9.40652 8.45261 -0.057418 0.022214 0.031475
8.12196 0.92683 3.70626 -0.048631 0.040585 -0.067744
1.07846 4.43028 9.91186 -0.147121 -0.006254 -0.058782
8.31781 0.96331 7.01114 0.096975 0.007052 0.049698
7.64400 8.84394 6.17560 0.009209 -0.014697 0.001327
9.36412 4.53518 1.07501 -0.034988 0.045716 0.047455
7.61324 0.22458 9.58601 0.074933 0.019497 0.096329
9.78555 0.60730 3.66722 0.031419 -0.011525 -0.019209
0.50923 3.40503 1.10091 0.025190 -0.048420 -0.019981
8.66312 9.70763 8.00303 0.073614 0.005290 0.010541
4.10005 5.82427 4.14000 -0.028627 0.196063 0.029885
6.81314 9.99918 5.16708 0.021070 0.058950 0.001382
7.94953 5.48778 0.69595 0.045571 0.047867 -0.096946
4.11340 8.10800 9.03257 -0.010205 -0.046495 0.065410
7.98948 5.85216 5.70874 0.022079 0.009757 -0.009618
3.04653 6.35016 2.61475 0.038601 0.056459 -0.017009
1.04886 9.46485 1.64823 0.076123 -0.022222 0.221571
9.70422 2.64517 2.26518 -0.055446 0.014861 0.041408
1.80405 8.14458 3.64960 0.007433 0.022831 -0.079051
0.91872 1.65746 2.28978 -0.065169 -0.011494 -0.048563
7.56704 3.24332 1.89961 -0.004066 -0.130228 -0.247927
1.59400 5.13093 3.53502 0.173471 0.115500 0.100377
4.12736 2.42240 4.46629 0.108571 -0.103667 0.080614
-----------------------------------------------------------------------------------
total drift: -0.011740 0.007348 -0.011582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6031575479 eV
energy without entropy= -658.6384679258 energy(sigma->0) = -658.61492767
d Force = 0.4239751E-01[ 0.139E-01, 0.709E-01] d Energy = 0.4097555E-01 0.142E-02
d Force =-0.1145628E+00[ 0.276E-01,-0.257E+00] d Ewald =-0.1136344E+00-0.928E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.040976 1 .order -0.042398 -0.070911 -0.013884
(g-gl).g = 0.120E+00 g.g = 0.123E+00 gl.gl = 0.147E+00
g(Force) = 0.123E+00 g(Stress)= 0.000E+00 ortho = 0.718E-03
gamma = 0.81696
trial = 0.57375
opt step = 0.74725 (harmonic = 0.71344) maximal distance =0.04395634
next E = -658.605218 (d E = -0.04304)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.1520681E-02 (-0.2079449E+00)
number of electron 386.0000065 magnetization
augmentation part 18.9998527 magnetization
free energy = -0.658601638395E+03 energy without entropy= -0.658636765196E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.3556221E-02 (-0.4216289E-02)
number of electron 386.0000064 magnetization
augmentation part 19.0005280 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
0.8783
free energy = -0.658605194616E+03 energy without entropy= -0.658640160075E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4672
total energy-change (2. order) : 0.3401442E-03 (-0.8754570E-04)
number of electron 386.0000064 magnetization
augmentation part 19.0001857 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4743
1.0095 1.9390
free energy = -0.658604854472E+03 energy without entropy= -0.658639934917E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1273426E-03 (-0.7457100E-04)
number of electron 386.0000064 magnetization
augmentation part 18.9997928 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
2.1026 0.9159 0.9159
free energy = -0.658604727130E+03 energy without entropy= -0.658639840255E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.8020972E-05 (-0.1732797E-04)
number of electron 386.0000064 magnetization
augmentation part 18.9998359 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2830
2.3045 1.0070 1.0070 0.8136
free energy = -0.658604735151E+03 energy without entropy= -0.658639781219E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 45( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4152
total energy-change (2. order) : 0.9380128E-06 (-0.5057648E-05)
number of electron 386.0000064 magnetization
augmentation part 18.9998359 magnetization
free energy = -0.658604734213E+03 energy without entropy= -0.658639749776E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8639 2 -85.4386 3 -86.4187 4 -86.1244 5 -86.2843
6 -86.0310 7 -85.9423 8 -86.2548 9 -86.4882 10 -86.6410
11 -86.6152 12 -86.2678 13 -86.7886 14 -85.9780 15 -86.2145
16 -86.3741 17 -86.5413 18 -87.0073 19 -85.7416 20 -86.4787
21 -86.3426 22 -86.9372 23 -86.9133 24 -86.5531 25 -85.7529
26 -72.4907 27 -72.6004 28 -72.6036 29 -72.3267 30 -72.3427
31 -72.4953 32 -72.9082 33 -72.5578 34 -72.6736 35 -72.7277
36 -72.4855 37 -72.4806 38 -72.6888 39 -73.0501 40 -72.5312
41 -72.6510 42 -72.5056 43 -72.6457 44 -72.6536 45 -72.9352
46 -72.8345 47 -72.6240 48 -72.8457 49 -72.6987 50 -72.2026
51 -72.7075 52 -72.5610 53 -72.7145 54 -72.8610 55 -72.5585
56 -73.0057 57 -50.1117 58 -50.1256 59 -50.6066 60 -50.2456
61 -49.9296 62 -49.6216 63 -50.0924 64 -64.7580 65 -64.6910
66 -64.5141 67 -64.3738 68 -64.7578 69 -64.6635 70 -64.4544
71 -64.8840 72 -28.8088 73 -35.6292 74 -35.8644 75 -35.8849
76 -33.8752 77 -35.3825 78 -35.5085 79 -34.4278 80 -34.4219
81 -33.6994 82 -34.3665 83 -34.2077 84 -34.1628 85 -34.5546
86 -34.0403 87 -33.9817 88 -34.4278 89 -35.2512 90 -34.3085
91 -34.1337 92 -32.6439 93 -32.6019 94 -32.7525 95 -32.8633
96 -32.3585 97 -32.5459 98 -32.7576 99 -34.1193 100 -35.6860
101 -35.2228
E-fermi : 2.6583 XC(G=0): -9.1568 alpha+bet :-10.1318
Fermi energy: 2.6583400374
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2422 2.00000
2 -17.8952 2.00000
3 -17.8314 2.00000
4 -17.6812 2.00000
5 -17.5901 2.00000
6 -17.4566 2.00000
7 -17.3879 2.00000
8 -17.3250 2.00000
9 -17.1608 2.00000
10 -17.1319 2.00000
11 -17.0338 2.00000
12 -16.9563 2.00000
13 -16.8916 2.00000
14 -16.8438 2.00000
15 -16.7867 2.00000
16 -16.7337 2.00000
17 -16.7041 2.00000
18 -16.6260 2.00000
19 -16.5698 2.00000
20 -16.5533 2.00000
21 -16.4670 2.00000
22 -16.4603 2.00000
23 -16.4255 2.00000
24 -16.3807 2.00000
25 -16.3468 2.00000
26 -16.3170 2.00000
27 -16.2416 2.00000
28 -16.2282 2.00000
29 -16.1909 2.00000
30 -16.0765 2.00000
31 -15.9877 2.00000
32 -13.8689 2.00000
33 -13.7317 2.00000
34 -13.3196 2.00000
35 -13.0013 2.00000
36 -12.8695 2.00000
37 -12.5314 2.00000
38 -12.4167 2.00000
39 -12.1961 2.00000
40 -10.0136 2.00000
41 -9.8931 2.00000
42 -9.5885 2.00000
43 -9.4463 2.00000
44 -9.2234 2.00000
45 -8.9283 2.00000
46 -8.3604 2.00000
47 -7.4417 2.00000
48 -7.3303 2.00000
49 -6.9378 2.00000
50 -6.8692 2.00000
51 -6.7456 2.00000
52 -6.5437 2.00000
53 -6.5073 2.00000
54 -6.4868 2.00000
55 -6.3928 2.00000
56 -6.1147 2.00000
57 -5.9834 2.00000
58 -5.8646 2.00000
59 -5.7290 2.00000
60 -5.4953 2.00000
61 -5.4245 2.00000
62 -5.3341 2.00000
63 -5.2619 2.00000
64 -5.1189 2.00000
65 -5.0403 2.00000
66 -4.8951 2.00000
67 -4.7666 2.00000
68 -4.7324 2.00000
69 -4.6329 2.00000
70 -4.5154 2.00000
71 -4.4521 2.00000
72 -4.4386 2.00000
73 -4.3611 2.00000
74 -4.2060 2.00000
75 -4.1295 2.00000
76 -4.0696 2.00000
77 -3.9792 2.00000
78 -3.9439 2.00000
79 -3.8443 2.00000
80 -3.8324 2.00000
81 -3.7789 2.00000
82 -3.6858 2.00000
83 -3.6526 2.00000
84 -3.5590 2.00000
85 -3.5154 2.00000
86 -3.4350 2.00000
87 -3.3741 2.00000
88 -3.3443 2.00000
89 -3.3074 2.00000
90 -3.2140 2.00000
91 -3.1579 2.00000
92 -3.1058 2.00000
93 -3.0604 2.00000
94 -3.0093 2.00000
95 -2.9096 2.00000
96 -2.8705 2.00000
97 -2.7838 2.00000
98 -2.7486 2.00000
99 -2.6725 2.00000
100 -2.6359 2.00000
101 -2.5678 2.00000
102 -2.4821 2.00000
103 -2.3931 2.00000
104 -2.3653 2.00000
105 -2.3182 2.00000
106 -2.2383 2.00000
107 -2.1867 2.00000
108 -2.0872 2.00000
109 -2.0821 2.00000
110 -2.0379 2.00000
111 -1.9950 2.00000
112 -1.9457 2.00000
113 -1.8591 2.00000
114 -1.7917 2.00000
115 -1.7610 2.00000
116 -1.6684 2.00000
117 -1.6253 2.00000
118 -1.6024 2.00000
119 -1.5715 2.00000
120 -1.5305 2.00000
121 -1.4940 2.00000
122 -1.4433 2.00000
123 -1.3675 2.00000
124 -1.3301 2.00000
125 -1.2798 2.00000
126 -1.2409 2.00000
127 -1.2118 2.00000
128 -1.1526 2.00000
129 -1.1304 2.00000
130 -1.0927 2.00000
131 -1.0759 2.00000
132 -1.0268 2.00000
133 -0.9471 2.00000
134 -0.9124 2.00000
135 -0.8459 2.00000
136 -0.8129 2.00000
137 -0.7778 2.00000
138 -0.7456 2.00000
139 -0.7072 2.00000
140 -0.6746 2.00000
141 -0.6216 2.00000
142 -0.6050 2.00000
143 -0.5434 2.00000
144 -0.5206 2.00000
145 -0.4536 2.00000
146 -0.4370 2.00000
147 -0.4162 2.00000
148 -0.3813 2.00000
149 -0.3465 2.00000
150 -0.3010 2.00000
151 -0.2735 2.00000
152 -0.2489 2.00000
153 -0.2007 2.00000
154 -0.1746 2.00000
155 -0.1150 2.00000
156 -0.0827 2.00000
157 -0.0608 2.00000
158 -0.0462 2.00000
159 -0.0047 2.00000
160 0.0388 2.00000
161 0.0881 2.00000
162 0.1174 2.00000
163 0.1351 2.00000
164 0.2141 2.00000
165 0.2613 2.00000
166 0.3200 2.00000
167 0.3605 2.00000
168 0.3821 2.00000
169 0.4394 2.00000
170 0.4844 2.00000
171 0.5422 2.00000
172 0.5855 2.00000
173 0.6551 2.00000
174 0.6882 2.00000
175 0.7418 2.00000
176 0.8009 2.00000
177 0.8088 2.00000
178 0.8552 2.00000
179 0.9759 2.00000
180 0.9912 2.00000
181 1.0665 2.00000
182 1.2590 2.00000
183 1.2941 2.00000
184 1.3394 2.00000
185 1.5626 2.00000
186 1.6455 2.00000
187 1.7275 2.00000
188 2.0516 2.00015
189 2.1221 2.00099
190 2.1375 2.00144
191 2.3379 2.04592
192 2.4006 2.06976
193 2.5262 1.89082
194 6.4068 -0.00000
195 6.8140 -0.00000
196 7.0339 -0.00000
197 7.1408 -0.00000
198 7.3287 -0.00000
199 7.6335 -0.00000
200 7.7588 -0.00000
201 7.8413 -0.00000
202 7.8793 -0.00000
203 7.9533 -0.00000
204 8.1057 0.00000
205 8.1645 0.00000
206 8.3025 0.00000
207 8.4040 0.00000
208 8.4204 0.00000
209 8.4896 0.00000
210 8.5569 0.00000
211 8.6316 0.00000
212 8.7213 0.00000
213 8.8069 0.00000
214 8.9159 0.00000
215 8.9563 0.00000
216 8.9891 0.00000
217 9.0761 0.00000
218 9.1431 0.00000
219 9.2019 0.00000
220 9.2716 0.00000
221 9.3485 0.00000
222 9.3678 0.00000
223 9.4182 0.00000
224 9.4814 0.00000
225 9.5138 0.00000
226 9.5679 0.00000
227 9.6437 0.00000
228 9.7924 0.00000
229 9.8111 0.00000
230 9.8239 0.00000
231 9.8756 0.00000
232 9.9179 0.00000
233 10.0367 0.00000
234 10.0409 0.00000
235 10.1064 0.00000
236 10.1430 0.00000
237 10.2753 0.00000
238 10.2907 0.00000
239 10.3536 0.00000
240 10.4105 0.00000
241 10.4412 0.00000
242 10.5190 0.00000
243 10.5629 0.00000
244 10.5863 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2319 2.00000
2 -17.9266 2.00000
3 -17.8311 2.00000
4 -17.6903 2.00000
5 -17.5567 2.00000
6 -17.4328 2.00000
7 -17.3755 2.00000
8 -17.3206 2.00000
9 -17.2339 2.00000
10 -17.1254 2.00000
11 -17.0055 2.00000
12 -16.9569 2.00000
13 -16.9003 2.00000
14 -16.8508 2.00000
15 -16.7806 2.00000
16 -16.7524 2.00000
17 -16.6854 2.00000
18 -16.5970 2.00000
19 -16.5875 2.00000
20 -16.5682 2.00000
21 -16.4737 2.00000
22 -16.4256 2.00000
23 -16.4190 2.00000
24 -16.4008 2.00000
25 -16.3515 2.00000
26 -16.3181 2.00000
27 -16.2366 2.00000
28 -16.2313 2.00000
29 -16.1831 2.00000
30 -16.0885 2.00000
31 -15.9835 2.00000
32 -13.8669 2.00000
33 -13.7273 2.00000
34 -13.3155 2.00000
35 -13.0116 2.00000
36 -12.8706 2.00000
37 -12.5309 2.00000
38 -12.4111 2.00000
39 -12.2063 2.00000
40 -10.0159 2.00000
41 -9.8936 2.00000
42 -9.5863 2.00000
43 -9.4455 2.00000
44 -9.2244 2.00000
45 -8.9305 2.00000
46 -8.3435 2.00000
47 -7.4048 2.00000
48 -7.2703 2.00000
49 -7.0618 2.00000
50 -6.8473 2.00000
51 -6.7173 2.00000
52 -6.6083 2.00000
53 -6.4706 2.00000
54 -6.4500 2.00000
55 -6.3002 2.00000
56 -6.1469 2.00000
57 -6.0434 2.00000
58 -5.9627 2.00000
59 -5.7337 2.00000
60 -5.5244 2.00000
61 -5.4331 2.00000
62 -5.3624 2.00000
63 -5.3034 2.00000
64 -5.0658 2.00000
65 -4.9294 2.00000
66 -4.8889 2.00000
67 -4.8088 2.00000
68 -4.7743 2.00000
69 -4.6078 2.00000
70 -4.5635 2.00000
71 -4.5140 2.00000
72 -4.3807 2.00000
73 -4.2830 2.00000
74 -4.1651 2.00000
75 -4.1270 2.00000
76 -4.0337 2.00000
77 -4.0230 2.00000
78 -3.9869 2.00000
79 -3.8437 2.00000
80 -3.7942 2.00000
81 -3.7573 2.00000
82 -3.7387 2.00000
83 -3.6598 2.00000
84 -3.5601 2.00000
85 -3.4819 2.00000
86 -3.4167 2.00000
87 -3.3407 2.00000
88 -3.3271 2.00000
89 -3.2676 2.00000
90 -3.2398 2.00000
91 -3.1582 2.00000
92 -3.1051 2.00000
93 -3.0914 2.00000
94 -2.9680 2.00000
95 -2.9015 2.00000
96 -2.8707 2.00000
97 -2.7739 2.00000
98 -2.7373 2.00000
99 -2.5854 2.00000
100 -2.5496 2.00000
101 -2.5283 2.00000
102 -2.5069 2.00000
103 -2.4109 2.00000
104 -2.3555 2.00000
105 -2.3195 2.00000
106 -2.2645 2.00000
107 -2.2211 2.00000
108 -2.1723 2.00000
109 -2.1299 2.00000
110 -2.0854 2.00000
111 -1.9987 2.00000
112 -1.9598 2.00000
113 -1.8851 2.00000
114 -1.8495 2.00000
115 -1.7874 2.00000
116 -1.7168 2.00000
117 -1.6888 2.00000
118 -1.5835 2.00000
119 -1.5530 2.00000
120 -1.5075 2.00000
121 -1.4851 2.00000
122 -1.4469 2.00000
123 -1.3786 2.00000
124 -1.3488 2.00000
125 -1.3143 2.00000
126 -1.2780 2.00000
127 -1.2169 2.00000
128 -1.1535 2.00000
129 -1.1069 2.00000
130 -1.0897 2.00000
131 -1.0747 2.00000
132 -1.0159 2.00000
133 -0.9184 2.00000
134 -0.8846 2.00000
135 -0.8133 2.00000
136 -0.7691 2.00000
137 -0.7612 2.00000
138 -0.7286 2.00000
139 -0.6970 2.00000
140 -0.6567 2.00000
141 -0.6190 2.00000
142 -0.5816 2.00000
143 -0.5459 2.00000
144 -0.5178 2.00000
145 -0.4592 2.00000
146 -0.4145 2.00000
147 -0.4020 2.00000
148 -0.3814 2.00000
149 -0.3480 2.00000
150 -0.3061 2.00000
151 -0.2767 2.00000
152 -0.2634 2.00000
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240 10.4273 0.00000
241 10.4307 0.00000
242 10.4642 0.00000
243 10.5514 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.709 26.105 -0.004 0.010 0.003 -0.007 0.019 0.006
26.105 36.428 -0.005 0.014 0.005 -0.009 0.027 0.009
-0.004 -0.005 4.216 -0.002 0.002 7.859 -0.004 0.004
0.010 0.014 -0.002 4.217 -0.000 -0.004 7.860 -0.000
0.003 0.005 0.002 -0.000 4.219 0.004 -0.000 7.865
-0.007 -0.009 7.859 -0.004 0.004 14.660 -0.007 0.008
0.019 0.027 -0.004 7.860 -0.000 -0.007 14.661 -0.000
0.006 0.009 0.004 -0.000 7.865 0.008 -0.000 14.671
total augmentation occupancy for first ion, spin component: 1
9.626 -4.689 -1.073 1.993 0.426 0.473 -0.787 -0.190
-4.689 2.479 0.789 -1.424 -0.343 -0.323 0.509 0.138
-1.073 0.789 4.577 -0.607 0.524 -1.287 0.287 -0.292
1.993 -1.424 -0.607 3.860 -0.220 0.286 -1.067 0.068
0.426 -0.343 0.524 -0.220 5.386 -0.292 0.068 -1.740
0.473 -0.323 -1.287 0.286 -0.292 0.381 -0.115 0.131
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-0.190 0.138 -0.292 0.068 -1.740 0.131 -0.024 0.583
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4436.21346 -4003.63163 -3723.96791 442.53399 -203.14742 227.52495
Hartree 2465.16016 2635.65858 2906.57660 29.25140 -97.69100 68.93207
E(xc) -1666.62143 -1666.25649 -1667.05810 0.37816 -0.43203 0.66946
Local -3340.48537 -3881.69366 -4457.81049 -425.13813 293.76922 -258.29517
n-local -138.41901 -122.72179 -128.83503 17.41437 -0.30209 -3.86817
augment 95.07651 91.79153 91.20373 -3.94228 -0.17574 -0.98454
Kinetic 6549.00540 6457.79709 6485.93714 -78.71936 7.99000 -31.10193
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.9738800 3.4146920 -1.4829910 -18.2218468 0.0109451 2.8766750
in kB 30.5134909 5.2165215 -2.2655204 -27.8369628 0.0167205 4.3946091
external PRESSURE = 11.1548307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.177E+02 0.152E+02 0.518E+01 -.194E+02 -.177E+02 -.573E+01 0.178E+01 0.254E+01 0.775E+00 -.123E-03 -.256E-03 0.168E-03
-.677E+01 -.205E+02 -.216E+02 0.810E+01 0.229E+02 0.230E+02 -.140E+01 -.239E+01 -.138E+01 0.160E-03 0.862E-06 0.301E-03
0.111E+02 0.573E+01 -.243E+02 -.123E+02 -.459E+01 0.270E+02 0.123E+01 -.111E+01 -.281E+01 -.193E-03 0.230E-03 0.258E-03
0.175E+02 -.213E+02 -.170E+02 -.192E+02 0.239E+02 0.179E+02 0.169E+01 -.261E+01 -.904E+00 -.178E-03 -.347E-03 0.286E-03
-.267E+02 -.358E+02 -.188E+02 0.274E+02 0.402E+02 0.211E+02 -.805E+00 -.452E+01 -.265E+01 0.519E-03 0.499E-03 -.213E-03
0.152E+02 -.250E+02 0.514E+02 -.164E+02 0.274E+02 -.576E+02 0.142E+01 -.238E+01 0.637E+01 -.130E-03 0.303E-03 -.182E-03
-.399E+02 0.114E+02 0.591E+01 0.464E+02 -.130E+02 -.777E+01 -.639E+01 0.152E+01 0.193E+01 -.468E-03 -.549E-03 0.697E-03
-----------------------------------------------------------------------------------------------
0.505E+02 -.119E+03 -.615E+01 0.618E-12 0.254E-12 0.555E-12 -.505E+02 0.119E+03 0.616E+01 0.112E-02 -.887E-02 -.201E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.82944 6.81403 9.05472 0.119822 -0.128948 -0.074032
7.91660 5.91987 7.19594 -0.101842 -0.069290 -0.032439
3.90371 4.33927 0.51273 -0.056079 -0.008642 0.141067
2.35146 7.62402 2.37880 0.085691 0.037205 -0.041016
7.02578 8.25999 0.31918 -0.170040 -0.075695 0.016699
5.61514 5.72520 7.18183 -0.017661 -0.060679 0.079680
2.38205 1.16501 4.80704 0.140289 0.072887 -0.099289
5.56591 4.32133 3.10251 -0.259952 0.150893 0.063318
5.42889 0.96505 9.49178 0.013645 -0.099000 -0.210624
0.39416 4.98220 5.34390 -0.033316 -0.007897 -0.018935
4.46334 0.22118 6.89090 0.240794 0.046069 0.258239
2.24809 2.30226 9.80257 0.011195 0.070145 -0.036793
9.89050 1.51698 8.79997 0.007613 0.059807 0.047929
8.59900 8.83975 4.01429 0.029445 0.035543 0.065581
5.92728 1.59567 2.13829 -0.141822 -0.090805 0.132332
9.92356 6.92041 0.48224 0.047603 -0.011697 -0.075511
8.82735 3.82322 7.33394 -0.062671 0.029518 0.085665
6.06214 2.74379 7.21348 -0.043937 -0.039059 -0.004101
1.80079 0.54370 1.94280 -0.050006 0.071091 -0.074501
5.59696 8.09553 5.39773 -0.041811 -0.144597 -0.121138
0.16955 9.84673 6.28155 -0.151246 -0.199335 0.071755
5.00588 8.86185 2.57868 0.123395 0.060678 -0.130931
0.19204 7.25801 7.62145 -0.050005 -0.005482 -0.088313
8.44877 5.80871 3.02226 -0.144024 -0.017178 -0.007080
8.99016 1.48857 1.67539 0.084513 0.074046 0.009180
6.37265 6.97140 9.67317 0.051994 0.140078 -0.015948
3.93532 5.78249 9.94064 -0.022706 0.119274 -0.017719
5.23764 4.26556 1.46158 -0.132740 -0.041444 -0.071828
2.64498 0.42609 3.33759 0.013602 0.046575 0.062578
2.52158 0.97564 0.54858 -0.090926 -0.066265 0.199471
3.66784 3.13544 9.53800 -0.037629 0.028601 -0.033678
5.19759 4.12127 7.05662 -0.023581 0.010798 -0.101449
6.22714 8.14258 1.76621 -0.012075 -0.007465 -0.081324
5.37832 6.51987 5.76117 -0.006999 0.161374 0.074924
4.19482 0.53790 8.48214 -0.063903 -0.076180 -0.092472
4.95924 1.32795 0.83353 -0.146440 0.107731 0.155667
8.56778 7.41717 3.24000 -0.007278 0.002532 -0.067333
6.16779 2.27088 8.76549 0.008454 -0.002357 -0.033772
5.46080 1.46231 6.37437 -0.096879 -0.011769 -0.006982
0.50239 6.71337 9.13977 -0.050880 0.019330 -0.017928
1.34542 1.76490 8.53399 -0.021501 -0.050150 -0.025768
0.91609 8.70721 7.29926 -0.033846 -0.056458 0.006524
8.68309 7.34307 7.60495 0.208789 0.039396 -0.036034
1.10191 7.20755 1.40053 -0.028072 0.059449 -0.026608
7.55614 3.02958 6.60133 -0.046247 -0.050241 0.026055
9.19931 3.02438 8.71583 0.008435 -0.131074 -0.042116
6.91678 5.22893 3.29967 0.282850 0.231310 -0.077065
4.68682 8.16266 4.02536 0.119266 0.125506 0.134995
5.11241 8.87321 6.78455 -0.061020 0.026860 0.009767
9.87040 8.79072 5.08887 0.048090 0.167925 0.035091
3.57774 8.61737 1.76472 -0.086880 0.043057 -0.033262
5.66137 0.16366 2.92321 -0.088735 -0.097113 -0.075796
0.61296 6.17524 6.46368 -0.058466 0.178671 0.068898
10.09405 3.69240 6.27963 0.018420 -0.118216 -0.086698
9.44945 5.14619 4.13460 0.043351 0.072328 -0.002697
9.66214 0.96405 0.20097 -0.064756 0.094082 0.009174
6.69895 9.79319 9.48608 0.029504 0.008400 0.155984
8.85569 0.32040 3.13300 0.108464 0.009955 -0.029371
1.38260 3.69373 0.51528 0.053050 -0.020761 -0.059255
9.12576 0.40611 7.50529 0.098848 0.042796 0.039056
7.18312 8.96269 5.18350 -0.015541 0.002335 0.069815
7.40507 2.31724 1.32680 0.181976 -0.154368 -0.012813
8.91890 5.52064 1.22475 0.010685 0.036408 0.098847
8.75383 8.18954 0.38981 0.074039 0.054233 0.043072
3.19661 0.07812 5.83907 -0.168955 -0.136873 -0.150526
1.80417 4.77564 4.47038 -0.162310 -0.085318 -0.106743
4.21818 4.82907 4.01261 0.172809 -0.584443 -0.282688
5.73681 2.66492 3.47432 0.014116 -0.071324 -0.198907
0.78133 1.06513 5.41909 0.114580 -0.043349 0.048859
3.17251 2.67160 4.76000 -0.121846 -0.038588 0.110514
2.43555 4.21431 1.38928 -0.011930 -0.007296 0.176751
3.05798 4.05460 4.42875 0.103870 0.107484 0.135599
9.14775 9.11938 0.20114 0.011312 -0.061064 0.047335
2.91770 9.26372 5.69212 0.049613 0.114974 0.041294
5.94554 2.32188 4.41218 -0.056830 -0.095973 -0.080857
7.26177 2.59353 0.27453 0.042758 -0.098876 0.213852
0.41978 1.95959 5.77865 -0.016086 0.028821 -0.054060
2.18243 5.09642 1.83791 -0.034721 -0.106079 -0.052730
6.74313 9.40852 8.45419 -0.053666 0.014685 0.001693
8.12327 0.92890 3.70729 -0.060471 0.040671 -0.068189
1.07877 4.42693 9.90927 -0.156530 0.009512 -0.069556
8.31723 0.96397 7.01220 0.098353 0.005251 0.042363
7.64464 8.84442 6.17519 0.000723 -0.018270 -0.010644
9.36251 4.53438 1.07635 -0.030225 0.041687 0.050928
7.61399 0.22429 9.59078 0.099020 0.038823 0.089017
9.78431 0.60623 3.66563 0.036885 -0.010259 -0.025085
0.50694 3.40622 1.09956 0.023260 -0.059918 -0.018755
8.66278 9.70840 8.00308 0.068727 -0.008201 0.013536
4.09821 5.82096 4.13959 -0.062841 0.391305 0.063180
6.81280 9.99961 5.16813 0.024560 0.053790 -0.002431
7.95037 5.48766 0.69608 0.018379 0.048125 -0.110717
4.11184 8.10552 9.03238 -0.018035 -0.027107 0.065588
7.98962 5.85170 5.70846 0.023215 0.010498 -0.003866
3.05003 6.35316 2.61481 0.034173 0.045073 -0.017262
1.05284 9.46385 1.65055 0.078507 -0.013623 0.218354
9.70285 2.64557 2.27489 -0.063068 0.003576 0.017061
1.80321 8.14495 3.64985 0.014388 0.020467 -0.088866
0.91725 1.65640 2.28947 -0.050596 -0.017030 -0.051208
7.56681 3.24974 1.89137 -0.014994 -0.163922 -0.273725
1.59743 5.13873 3.53674 0.187603 0.094266 0.159058
4.13043 2.42247 4.47650 0.123945 -0.116220 0.073088
-----------------------------------------------------------------------------------
total drift: -0.008210 0.008305 -0.010149
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6047342126 eV
energy without entropy= -658.6397497761 energy(sigma->0) = -658.61640607
d Force = 0.1532034E-02[-0.113E-02, 0.420E-02] d Energy = 0.1576665E-02-0.446E-04
d Force = 0.2100005E-01[ 0.336E-01, 0.835E-02] d Ewald = 0.2103019E-01-0.301E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1228894E-01 (-0.1565657E+01)
number of electron 386.0000127 magnetization
augmentation part 18.9994256 magnetization
free energy = -0.658617024093E+03 energy without entropy= -0.658653248833E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) :-0.2649944E-01 (-0.3120050E-01)
number of electron 386.0000126 magnetization
augmentation part 19.0025594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8791
0.8791
free energy = -0.658643523533E+03 energy without entropy= -0.658680230417E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.2434890E-02 (-0.5992645E-03)
number of electron 386.0000126 magnetization
augmentation part 19.0007087 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
0.9973 2.0119
free energy = -0.658641088643E+03 energy without entropy= -0.658678833098E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.1146896E-02 (-0.5510489E-03)
number of electron 386.0000127 magnetization
augmentation part 18.9991617 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3199
2.1770 0.8913 0.8913
free energy = -0.658639941747E+03 energy without entropy= -0.658679686363E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) :-0.5294972E-04 (-0.1847092E-03)
number of electron 386.0000127 magnetization
augmentation part 18.9995548 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.2710 0.8308 0.8308 0.7609
free energy = -0.658639994697E+03 energy without entropy= -0.658680394749E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) : 0.5454245E-04 (-0.3251340E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9997634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2341
2.3296 1.0223 1.0223 0.8981 0.8981
free energy = -0.658639940155E+03 energy without entropy= -0.658680697841E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3984
total energy-change (2. order) : 0.5818271E-04 (-0.2174269E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9997935 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3633
2.6465 1.8175 1.1334 0.8452 0.8686 0.8686
free energy = -0.658639881972E+03 energy without entropy= -0.658681320077E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.7356186E-04 (-0.4459134E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998827 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2627
2.6953 1.8019 1.1825 0.8633 0.8633 0.8270 0.6059
free energy = -0.658639808410E+03 energy without entropy= -0.658682522865E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5400
total energy-change (2. order) : 0.5389913E-04 (-0.1159460E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9998199 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.7130 1.8980 1.0832 0.8608 0.8682 0.8682 1.0552 1.0552
free energy = -0.658639754511E+03 energy without entropy= -0.658683806095E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5088
total energy-change (2. order) : 0.3741296E-04 (-0.6543100E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9999268 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3540
2.7493 2.0292 1.5404 1.5404 0.8800 0.8800 1.0365 0.8552 0.6749
free energy = -0.658639717098E+03 energy without entropy= -0.658684797868E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.5349599E-04 ( 0.3351008E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9999272 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
2.7274 2.0087 1.3997 1.3997 0.8814 0.8814 1.0386 0.8379 0.7497 0.3395
free energy = -0.658639663602E+03 energy without entropy= -0.658685966325E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5264
total energy-change (2. order) :-0.8677805E-04 ( 0.7881002E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998675 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
1.8040 2.7150 2.0321 1.2130 1.2130 0.8915 0.8915 0.9928 0.8463 0.8103
0.8103
free energy = -0.658639750380E+03 energy without entropy= -0.658683808347E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5024
total energy-change (2. order) :-0.4222012E-04 (-0.1439130E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9998873 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4363
4.4683 2.6827 1.9557 0.8968 0.8968 1.0906 1.0906 0.8534 0.8534 0.9976
0.8485 0.6016
free energy = -0.658639792600E+03 energy without entropy= -0.658682788870E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5528
total energy-change (2. order) :-0.8859738E-04 (-0.5091616E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9999218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5435
5.3972 2.3209 0.9308 0.9308 1.5234 1.5234 1.5622 1.5622 0.8680 0.8680
0.9248 0.9248 0.7293
free energy = -0.658639881198E+03 energy without entropy= -0.658680913253E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6144
total energy-change (2. order) : 0.5986818E-03 ( 0.1358041E-03)
number of electron 386.0000126 magnetization
augmentation part 19.0000477 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
4.3250 2.3977 1.1732 1.3877 1.3877 1.4583 1.4583 0.8697 0.8697 0.8957
0.8957 0.7250 0.7024 0.7024
free energy = -0.658639282516E+03 energy without entropy= -0.658689733517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) :-0.2303095E-03 (-0.9721447E-04)
number of electron 386.0000126 magnetization
augmentation part 18.9998931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2707
4.1967 2.3819 1.1415 1.3188 1.3188 1.4726 1.4726 0.8693 0.8693 0.9003
0.9003 0.7025 0.7052 0.7052 0.1060
free energy = -0.658639512825E+03 energy without entropy= -0.658688864638E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1501478E-04 (-0.6095077E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998594 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2569
4.4926 2.3012 1.7152 1.7152 1.3086 1.3086 0.8718 0.8718 0.8965 0.8965
0.7997 0.8404 0.8404 0.4974 0.4974 0.2572
free energy = -0.658639527840E+03 energy without entropy= -0.658688757004E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4272
total energy-change (2. order) : 0.8855769E-04 ( 0.5316244E-05)
number of electron 386.0000126 magnetization
augmentation part 18.9998536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6186
10.0893 2.4258 2.2201 1.1078 1.1078 1.5827 1.5827 1.0742 0.8702 0.8702
0.8761 0.8761 0.6391 0.6522 0.6522 0.4446 0.4446
free energy = -0.658639439282E+03 energy without entropy= -0.658689897845E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.1195257E-03 (-0.5987534E-05)
number of electron 386.0000126 magnetization
augmentation part 18.9997259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5256
9.9363 2.4254 2.2225 1.5777 1.5777 1.0750 1.0750 1.0740 0.8700 0.8700
0.8763 0.8763 0.6754 0.6754 0.6138 0.4349 0.4349 0.1700
free energy = -0.658639319757E+03 energy without entropy= -0.658691081151E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4216
total energy-change (2. order) :-0.1640994E-04 (-0.1040624E-04)
number of electron 386.0000126 magnetization
augmentation part 18.9997773 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4425
8.8300 2.4711 2.0217 1.1492 1.5684 1.5684 1.0341 1.0341 1.0888 0.8716
0.8716 0.8758 0.8758 0.6670 0.6670 0.6497 0.4248 0.4248 0.3126
free energy = -0.658639336167E+03 energy without entropy= -0.658691017882E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) :-0.7010091E-04 ( 0.1957601E-05)
number of electron 386.0000126 magnetization
augmentation part 18.9997778 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4748
9.0514 2.5975 2.5043 2.0485 1.5532 1.5532 1.0211 1.0211 1.0728 0.8711
0.8711 0.8799 0.8799 0.6796 0.6796 0.5941 0.4252 0.4252 0.3838 0.3838
free energy = -0.658639406268E+03 energy without entropy= -0.658690124466E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4944
total energy-change (2. order) :-0.7459790E-04 (-0.1705510E-04)
number of electron 386.0000126 magnetization
augmentation part 18.9997792 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4716
8.0499 4.5345 2.5332 1.8896 1.4499 1.4499 1.0309 1.0309 1.1144 0.8737
0.8737 0.8994 0.8994 0.6911 0.6911 0.6753 0.4251 0.4251 0.4709 0.4709
0.4243
free energy = -0.658639480865E+03 energy without entropy= -0.658689136068E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5784
total energy-change (2. order) :-0.1511747E-03 ( 0.1602919E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9997706 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5972
10.5613 5.2587 2.5813 1.6906 1.0651 1.0651 1.2374 1.2374 1.2207 0.9113
0.9113 0.9149 0.9149 0.8735 0.8735 0.4244 0.4244 0.7112 0.7112 0.5337
0.5337 0.4836
free energy = -0.658639632040E+03 energy without entropy= -0.658685881931E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5928
total energy-change (2. order) :-0.2054823E-03 (-0.6870412E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9999302 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
10.9958 5.6581 2.5798 1.6902 1.0817 1.0817 1.1980 1.1980 1.1774 1.1774
1.1811 0.8718 0.8718 0.8776 0.8776 0.4243 0.4243 0.6836 0.6836 0.5065
0.5065 0.5165 0.3724
free energy = -0.658639837522E+03 energy without entropy= -0.658680739993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4504
total energy-change (2. order) :-0.1819514E-03 (-0.1422008E-03)
number of electron 386.0000127 magnetization
augmentation part 18.9997299 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5363
10.6764 5.4681 2.5831 1.3241 1.3241 1.1397 1.1397 1.4825 1.4825 1.1560
1.1560 0.8669 0.8669 0.8639 0.8639 0.7682 0.7682 0.4242 0.4242 0.5129
0.4639 0.4639 0.3260 0.3260
free energy = -0.658640019474E+03 energy without entropy= -0.658680531075E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3472
total energy-change (2. order) :-0.1066065E-04 (-0.1748042E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9997847 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
8.9955 5.9102 2.5898 1.3915 1.3915 1.1632 1.1632 1.4313 1.4313 1.2002
1.2002 0.8680 0.8680 0.8676 0.8676 0.7474 0.7474 0.4241 0.4241 0.5121
0.4524 0.4524 0.4248 0.4248 0.3688
free energy = -0.658640030134E+03 energy without entropy= -0.658680355549E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5456
total energy-change (2. order) : 0.2153591E-03 (-0.9897148E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998324 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3916
7.0689 6.5192 2.5926 1.4722 1.4722 1.5199 1.5199 1.1419 1.1419 1.1494
1.1494 0.8819 0.8819 0.8629 0.8629 0.7798 0.7798 0.4241 0.4241 0.5957
0.5957 0.5331 0.5331 0.5193 0.3802 0.3802
free energy = -0.658639814775E+03 energy without entropy= -0.658682529838E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5104
total energy-change (2. order) : 0.1105372E-03 (-0.4906720E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9997925 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3722
6.9793 6.6327 2.5851 1.4289 1.4289 1.6518 1.6518 1.1023 1.1023 0.8039
0.8039 0.9808 0.9808 0.9751 0.9751 0.8658 0.8658 0.4241 0.4241 0.7087
0.7087 0.6885 0.5303 0.5303 0.4752 0.3722 0.3722
free energy = -0.658639704238E+03 energy without entropy= -0.658684609481E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4424
total energy-change (2. order) :-0.3791231E-04 (-0.1820101E-04)
number of electron 386.0000127 magnetization
augmentation part 18.9998344 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
6.8074 6.9211 2.5739 1.5471 1.5471 1.7077 1.7077 1.0830 1.0830 0.9617
0.9617 0.9860 0.9860 0.8767 0.8767 0.8423 0.8423 0.8245 0.8245 0.4241
0.4241 0.6108 0.6108 0.5329 0.5329 0.4951 0.3813 0.3813
free energy = -0.658639742150E+03 energy without entropy= -0.658684352283E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.3463816E-04 (-0.6823899E-06)
number of electron 386.0000127 magnetization
augmentation part 18.9998228 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
6.7005 6.2116 2.5925 1.7053 1.7053 1.7621 1.7621 1.1265 1.1265 1.3101
1.3101 0.8562 0.8562 0.9788 0.9541 0.7766 0.7766 0.7768 0.7768 0.7534
0.6896 0.6896 0.4241 0.4241 0.5444 0.5444 0.4869 0.3769 0.3769
free energy = -0.658639776789E+03 energy without entropy= -0.658683614425E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3704
total energy-change (2. order) : 0.4664299E-04 ( 0.1262538E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998561 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
7.2225 6.1833 2.6043 1.6267 1.6267 1.6880 1.6880 1.6702 1.6702 1.1325
1.1325 0.4241 0.4241 0.7003 0.7003 0.9715 0.9715 0.8569 0.8569 0.8364
0.7735 0.7735 0.6811 0.6811 0.5388 0.5388 0.5416 0.4887 0.3783 0.3783
free energy = -0.658639730146E+03 energy without entropy= -0.658684520590E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 46( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2944
total energy-change (2. order) :-0.2501969E-05 (-0.1668371E-05)
number of electron 386.0000127 magnetization
augmentation part 18.9998561 magnetization
free energy = -0.658639732648E+03 energy without entropy= -0.658684479605E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8909 2 -85.4806 3 -86.4505 4 -86.1444 5 -86.2811
6 -86.0827 7 -85.8576 8 -86.2837 9 -86.4853 10 -86.6629
11 -86.5755 12 -86.2796 13 -86.7860 14 -85.9623 15 -86.2085
16 -86.3849 17 -86.5688 18 -87.0296 19 -85.7298 20 -86.4828
21 -86.2851 22 -86.9499 23 -86.9084 24 -86.5375 25 -85.7348
26 -72.5010 27 -72.6362 28 -72.6109 29 -72.2921 30 -72.3470
31 -72.5159 32 -72.9475 33 -72.5668 34 -72.7166 35 -72.7403
36 -72.4540 37 -72.4625 38 -72.7178 39 -73.0370 40 -72.5603
41 -72.6436 42 -72.4842 43 -72.6603 44 -72.6509 45 -72.9537
46 -72.8542 47 -72.6507 48 -72.8695 49 -72.6875 50 -72.1823
51 -72.7091 52 -72.5645 53 -72.7085 54 -72.8497 55 -72.5535
56 -72.9951 57 -50.1079 58 -50.0898 59 -50.6411 60 -50.2286
61 -49.9218 62 -49.6078 63 -50.0955 64 -64.7480 65 -64.5910
66 -64.5369 67 -64.4305 68 -64.7611 69 -64.5466 70 -64.4218
71 -64.9324 72 -28.8148 73 -35.6314 74 -35.8046 75 -35.8699
76 -33.8694 77 -35.2695 78 -35.5445 79 -34.4294 80 -34.3772
81 -33.7443 82 -34.3574 83 -34.1957 84 -34.1763 85 -34.5593
86 -34.0028 87 -34.0090 88 -34.4156 89 -35.2470 90 -34.2873
91 -34.1462 92 -32.6553 93 -32.6348 94 -32.7889 95 -32.8378
96 -32.3345 97 -32.5464 98 -32.7470 99 -34.0987 100 -35.6903
101 -35.1799
E-fermi : 2.6082 XC(G=0): -9.1571 alpha+bet :-10.1318
Fermi energy: 2.6082112686
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2534 2.00000
2 -17.9066 2.00000
3 -17.8332 2.00000
4 -17.6859 2.00000
5 -17.6037 2.00000
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21 -16.4826 2.00000
22 -16.4727 2.00000
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24 -16.3783 2.00000
25 -16.3559 2.00000
26 -16.3126 2.00000
27 -16.2499 2.00000
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50 -6.8769 2.00000
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54 -6.4774 2.00000
55 -6.4028 2.00000
56 -6.1150 2.00000
57 -5.9852 2.00000
58 -5.8756 2.00000
59 -5.7159 2.00000
60 -5.4926 2.00000
61 -5.4264 2.00000
62 -5.3238 2.00000
63 -5.2733 2.00000
64 -5.1192 2.00000
65 -5.0507 2.00000
66 -4.8986 2.00000
67 -4.7560 2.00000
68 -4.7400 2.00000
69 -4.6420 2.00000
70 -4.5166 2.00000
71 -4.4491 2.00000
72 -4.4406 2.00000
73 -4.3694 2.00000
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75 -4.1268 2.00000
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83 -3.6396 2.00000
84 -3.5667 2.00000
85 -3.5071 2.00000
86 -3.4122 2.00000
87 -3.3767 2.00000
88 -3.3473 2.00000
89 -3.2940 2.00000
90 -3.2112 2.00000
91 -3.1670 2.00000
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94 -3.0149 2.00000
95 -2.9065 2.00000
96 -2.8642 2.00000
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98 -2.7386 2.00000
99 -2.6636 2.00000
100 -2.6305 2.00000
101 -2.5721 2.00000
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103 -2.3893 2.00000
104 -2.3651 2.00000
105 -2.3099 2.00000
106 -2.2262 2.00000
107 -2.1811 2.00000
108 -2.0903 2.00000
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111 -1.9883 2.00000
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113 -1.8585 2.00000
114 -1.7923 2.00000
115 -1.7634 2.00000
116 -1.6748 2.00000
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118 -1.6068 2.00000
119 -1.5662 2.00000
120 -1.5306 2.00000
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122 -1.4360 2.00000
123 -1.3710 2.00000
124 -1.3310 2.00000
125 -1.2869 2.00000
126 -1.2490 2.00000
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128 -1.1522 2.00000
129 -1.1329 2.00000
130 -1.0967 2.00000
131 -1.0804 2.00000
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136 -0.8171 2.00000
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148 -0.3832 2.00000
149 -0.3475 2.00000
150 -0.3128 2.00000
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152 -0.2444 2.00000
153 -0.2060 2.00000
154 -0.1732 2.00000
155 -0.1211 2.00000
156 -0.0912 2.00000
157 -0.0546 2.00000
158 -0.0416 2.00000
159 -0.0081 2.00000
160 0.0442 2.00000
161 0.0851 2.00000
162 0.1225 2.00000
163 0.1348 2.00000
164 0.2151 2.00000
165 0.2549 2.00000
166 0.3200 2.00000
167 0.3574 2.00000
168 0.3849 2.00000
169 0.4284 2.00000
170 0.4868 2.00000
171 0.5432 2.00000
172 0.5885 2.00000
173 0.6545 2.00000
174 0.6942 2.00000
175 0.7430 2.00000
176 0.8126 2.00000
177 0.8261 2.00000
178 0.8586 2.00000
179 0.9803 2.00000
180 0.9948 2.00000
181 1.0805 2.00000
182 1.2478 2.00000
183 1.3005 2.00000
184 1.3545 2.00000
185 1.5390 2.00000
186 1.6441 2.00000
187 1.7346 2.00000
188 2.0360 2.00040
189 2.1077 2.00229
190 2.2320 2.02303
191 2.3123 2.05709
192 2.3876 2.06555
193 2.4860 1.84966
194 6.3816 -0.00000
195 6.7989 -0.00000
196 7.0248 -0.00000
197 7.1429 -0.00000
198 7.3157 -0.00000
199 7.6248 -0.00000
200 7.7539 -0.00000
201 7.8479 -0.00000
202 7.8769 -0.00000
203 7.9572 0.00000
204 8.1091 0.00000
205 8.1674 0.00000
206 8.3064 0.00000
207 8.4104 0.00000
208 8.4282 0.00000
209 8.4851 0.00000
210 8.5574 0.00000
211 8.6238 0.00000
212 8.7202 0.00000
213 8.8212 0.00000
214 8.9272 0.00000
215 8.9622 0.00000
216 9.0002 0.00000
217 9.0742 0.00000
218 9.1380 0.00000
219 9.1950 0.00000
220 9.2804 0.00000
221 9.3437 0.00000
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223 9.4193 0.00000
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225 9.5131 0.00000
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239 10.3567 0.00000
240 10.4042 0.00000
241 10.4365 0.00000
242 10.5242 0.00000
243 10.5651 0.00000
244 10.5804 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2435 2.00000
2 -17.9331 2.00000
3 -17.8398 2.00000
4 -17.6960 2.00000
5 -17.5675 2.00000
6 -17.4422 2.00000
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10 -17.1309 2.00000
11 -17.0017 2.00000
12 -16.9581 2.00000
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14 -16.8454 2.00000
15 -16.7895 2.00000
16 -16.7585 2.00000
17 -16.6797 2.00000
18 -16.6082 2.00000
19 -16.5899 2.00000
20 -16.5828 2.00000
21 -16.4900 2.00000
22 -16.4387 2.00000
23 -16.4313 2.00000
24 -16.3960 2.00000
25 -16.3581 2.00000
26 -16.3132 2.00000
27 -16.2401 2.00000
28 -16.2385 2.00000
29 -16.1980 2.00000
30 -16.0922 2.00000
31 -15.9718 2.00000
32 -13.8874 2.00000
33 -13.7258 2.00000
34 -13.2385 2.00000
35 -13.0044 2.00000
36 -12.8617 2.00000
37 -12.4231 2.00000
38 -12.3776 2.00000
39 -12.2379 2.00000
40 -9.9898 2.00000
41 -9.8842 2.00000
42 -9.5785 2.00000
43 -9.4459 2.00000
44 -9.2156 2.00000
45 -8.9097 2.00000
46 -8.3812 2.00000
47 -7.4253 2.00000
48 -7.2706 2.00000
49 -7.0668 2.00000
50 -6.8378 2.00000
51 -6.7297 2.00000
52 -6.6148 2.00000
53 -6.4790 2.00000
54 -6.4531 2.00000
55 -6.3043 2.00000
56 -6.1430 2.00000
57 -6.0466 2.00000
58 -5.9741 2.00000
59 -5.7192 2.00000
60 -5.5334 2.00000
61 -5.4280 2.00000
62 -5.3584 2.00000
63 -5.3015 2.00000
64 -5.0786 2.00000
65 -4.9346 2.00000
66 -4.8861 2.00000
67 -4.8085 2.00000
68 -4.7757 2.00000
69 -4.6083 2.00000
70 -4.5683 2.00000
71 -4.5170 2.00000
72 -4.3788 2.00000
73 -4.2894 2.00000
74 -4.1467 2.00000
75 -4.1337 2.00000
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77 -4.0223 2.00000
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96 -2.8605 2.00000
97 -2.7653 2.00000
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100 -2.5461 2.00000
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104 -2.3502 2.00000
105 -2.3196 2.00000
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120 -1.5020 2.00000
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128 -1.1629 2.00000
129 -1.1137 2.00000
130 -1.0952 2.00000
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153 -0.2272 2.00000
154 -0.2111 2.00000
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160 0.0566 2.00000
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162 0.1447 2.00000
163 0.1704 2.00000
164 0.1842 2.00000
165 0.2798 2.00000
166 0.3141 2.00000
167 0.3595 2.00000
168 0.3907 2.00000
169 0.4315 2.00000
170 0.5092 2.00000
171 0.5728 2.00000
172 0.6273 2.00000
173 0.6655 2.00000
174 0.6895 2.00000
175 0.7201 2.00000
176 0.8451 2.00000
177 0.8741 2.00000
178 0.8929 2.00000
179 0.9255 2.00000
180 1.0280 2.00000
181 1.1705 2.00000
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183 1.2463 2.00000
184 1.3388 2.00000
185 1.5337 2.00000
186 1.6268 2.00000
187 1.7272 2.00000
188 2.0215 2.00027
189 2.1096 2.00239
190 2.2311 2.02273
191 2.2489 2.02915
192 2.4056 2.05283
193 2.4755 1.89290
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244 10.5411 0.00000
k-point 3 : 0.0000 0.5000 0.0000
band No. band energies occupation
1 -18.2358 2.00000
2 -17.9427 2.00000
3 -17.8119 2.00000
4 -17.6919 2.00000
5 -17.6156 2.00000
6 -17.5303 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.713 26.109 -0.004 0.010 0.004 -0.007 0.018 0.007
26.109 36.435 -0.005 0.014 0.005 -0.010 0.026 0.010
-0.004 -0.005 4.217 -0.002 0.002 7.860 -0.004 0.004
0.010 0.014 -0.002 4.217 -0.000 -0.004 7.861 -0.000
0.004 0.005 0.002 -0.000 4.220 0.004 -0.000 7.866
-0.007 -0.010 7.860 -0.004 0.004 14.662 -0.007 0.008
0.018 0.026 -0.004 7.861 -0.000 -0.007 14.663 -0.001
0.007 0.010 0.004 -0.000 7.866 0.008 -0.001 14.672
total augmentation occupancy for first ion, spin component: 1
9.645 -4.701 -1.091 2.000 0.394 0.479 -0.790 -0.177
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-1.091 0.800 4.586 -0.620 0.538 -1.290 0.291 -0.297
2.000 -1.426 -0.620 3.870 -0.250 0.291 -1.072 0.080
0.394 -0.326 0.538 -0.250 5.386 -0.298 0.080 -1.740
0.479 -0.327 -1.290 0.291 -0.298 0.382 -0.116 0.133
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-0.177 0.130 -0.297 0.080 -1.740 0.133 -0.029 0.582
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4436.01438 -4007.80321 -3717.31578 435.73101 -206.63651 224.46613
Hartree 2466.38578 2631.08744 2912.62256 26.63043 -98.86664 68.87939
E(xc) -1666.59370 -1666.20587 -1667.03507 0.37889 -0.43588 0.68674
Local -3342.09429 -3872.08171 -4471.21805 -416.07379 297.84014 -255.85204
n-local -138.46253 -122.91557 -128.75302 17.05718 -0.38700 -4.23064
augment 95.09690 91.80165 91.21469 -3.91656 -0.15026 -0.95398
Kinetic 6548.76434 6457.01931 6486.36572 -78.12096 8.55967 -30.63199
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.5532096 3.3731015 -1.6478714 -18.3138006 -0.0764734 2.3635979
in kB 29.8708455 5.1529849 -2.5174032 -27.9774379 -0.1168260 3.6107969
external PRESSURE = 10.8354757 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.764E+02 -.391E+02 0.909E+02 -.777E+02 0.400E+02 -.931E+02 0.148E+01 -.864E+00 0.218E+01 0.635E-03 -.843E-02 0.282E-03
0.416E+02 0.522E+02 -.213E+02 -.443E+02 -.563E+02 0.157E+02 0.263E+01 0.413E+01 0.562E+01 -.306E-02 -.172E-02 0.575E-03
0.337E+01 -.437E+02 0.121E+02 -.917E+01 0.455E+02 -.965E+01 0.582E+01 -.183E+01 -.236E+01 -.813E-02 0.269E-02 0.531E-02
0.289E+02 0.350E+02 -.598E+02 -.283E+02 -.399E+02 0.669E+02 -.601E+00 0.501E+01 -.720E+01 0.112E-02 -.847E-02 -.354E-02
-.288E+02 -.197E+02 0.249E+02 0.284E+02 0.224E+02 -.281E+02 0.370E+00 -.268E+01 0.317E+01 -.190E-02 -.580E-02 -.185E-02
0.175E+02 -.293E+02 -.724E+02 -.147E+02 0.334E+02 0.763E+02 -.280E+01 -.422E+01 -.385E+01 0.302E-03 -.205E-02 -.882E-03
0.533E+02 -.396E+02 -.151E+02 -.524E+02 0.395E+02 0.183E+02 -.891E+00 0.404E-01 -.314E+01 0.998E-02 0.257E-01 -.231E-01
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-.325E+02 0.647E+02 -.329E-01 0.357E+02 -.681E+02 0.275E+00 -.325E+01 0.336E+01 -.354E+00 0.460E-03 0.325E-02 0.353E-02
-.434E+02 -.171E+01 0.795E+01 0.480E+02 -.842E+00 -.108E+02 -.455E+01 0.250E+01 0.286E+01 0.174E-02 0.164E-02 -.331E-04
0.474E+02 0.207E+02 0.112E-01 -.512E+02 -.229E+02 -.320E+01 0.376E+01 0.224E+01 0.312E+01 0.195E-01 0.496E-02 0.174E-01
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0.888E+02 -.103E+03 0.819E+02 -.106E+03 0.112E+03 -.791E+02 0.175E+02 -.901E+01 -.268E+01 -.407E-02 -.717E-02 0.288E-02
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0.111E+03 0.872E+02 -.451E+02 -.133E+03 -.989E+02 0.473E+02 0.224E+02 0.119E+02 -.211E+01 0.719E-02 -.294E-01 -.113E-01
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-.688E+02 -.308E+02 -.966E+01 0.683E+02 0.286E+02 0.909E+01 0.698E+00 0.207E+01 0.593E+00 -.250E-02 0.441E-02 0.285E-04
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0.297E+02 -.182E+02 -.314E+02 -.298E+02 0.179E+02 0.314E+02 0.323E-01 0.188E+00 0.204E+00 0.644E-02 0.595E-02 -.539E-02
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-----------------------------------------------------------------------------------------------
0.486E+02 -.121E+03 -.708E+01 -.142E-13 -.222E-12 0.226E-12 -.486E+02 0.121E+03 0.702E+01 -.298E-02 0.189E-01 0.486E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83016 6.80999 9.05159 0.185631 -0.018969 -0.045578
7.91678 5.91742 7.19483 -0.117031 0.028716 -0.014490
3.90018 4.33842 0.51620 0.013604 0.000199 0.072679
2.35537 7.62814 2.37758 -0.011636 0.093487 -0.088027
7.02561 8.25790 0.31897 -0.126797 -0.008929 -0.040882
5.61091 5.72331 7.17719 0.024721 -0.068650 0.043311
2.38504 1.16271 4.81028 0.009032 -0.042196 0.043125
5.56119 4.32545 3.11010 -0.020235 -0.001372 -0.100946
5.43151 0.96521 9.49144 -0.036364 -0.109776 -0.107962
0.38876 4.97999 5.34220 -0.020423 -0.049714 -0.001421
4.46369 0.21907 6.89940 -0.044985 0.035996 -0.045074
2.24928 2.30295 9.80084 -0.010793 -0.067772 -0.084446
9.89176 1.51609 8.80016 0.018145 -0.034038 0.048698
8.59878 8.84313 4.01258 0.008673 0.029219 0.072153
5.93151 1.59997 2.13642 -0.115771 -0.020252 -0.008617
9.92501 6.91699 0.48104 -0.014248 0.038679 0.012865
8.82377 3.82124 7.33662 0.033303 -0.045066 0.010238
6.05990 2.74438 7.21411 -0.067213 -0.160433 -0.127380
1.80690 0.54749 1.94342 -0.094517 0.001110 0.058861
5.59433 8.09831 5.39678 0.008048 -0.020744 -0.045096
0.16711 9.84227 6.28253 0.005329 0.031384 -0.051934
5.00821 8.86408 2.57604 0.123968 0.112365 -0.173552
0.18994 7.25687 7.62265 0.056660 0.065569 -0.212224
8.43965 5.81249 3.02322 0.017546 0.038589 -0.021909
8.99197 1.49674 1.67479 0.080221 0.016913 0.110444
6.37787 6.97504 9.66159 -0.016434 0.083172 -0.046537
3.94105 5.78240 9.94162 -0.077717 -0.002693 0.051532
5.23033 4.26257 1.46870 -0.111391 -0.022860 -0.068350
2.64948 0.42916 3.34152 -0.001721 0.027787 -0.113827
2.52198 0.97582 0.54805 -0.065588 -0.017702 0.141019
3.66741 3.13673 9.53619 -0.036631 0.074678 0.000634
5.19311 4.11933 7.05220 -0.017805 0.053564 -0.101859
6.21977 8.13467 1.75859 -0.013565 -0.023648 -0.007585
5.37674 6.52431 5.75894 -0.031952 0.046726 0.098945
4.19344 0.53589 8.48680 -0.029128 -0.056616 -0.005656
4.95788 1.33058 0.83215 -0.095285 0.140071 0.175939
8.56804 7.41960 3.23841 -0.015966 0.051529 -0.059938
6.16834 2.27019 8.76361 0.003894 0.024274 -0.027754
5.45462 1.45910 6.37571 0.015394 0.133412 0.056027
0.50094 6.71439 9.13839 -0.015390 -0.035011 0.040766
1.34605 1.76254 8.53241 0.010861 -0.020055 0.015881
0.91628 8.70612 7.29682 -0.057104 -0.147893 0.074164
8.68514 7.34275 7.60413 0.068031 -0.032608 -0.050624
1.10336 7.20365 1.40036 0.039038 0.062432 0.004646
7.55407 3.02811 6.59897 -0.066490 -0.028134 0.064540
9.19862 3.02064 8.71724 -0.030544 -0.053564 -0.066934
6.90962 5.24580 3.29889 0.039592 0.095140 -0.051829
4.68735 8.17451 4.02605 0.076176 0.085585 0.079808
5.10900 8.87384 6.78574 0.033797 -0.106296 0.021781
9.87058 8.79241 5.08761 -0.018819 0.099717 -0.035132
3.58015 8.62186 1.76015 -0.099602 0.029453 0.006960
5.67235 0.16492 2.91022 -0.103908 -0.198628 -0.004847
0.61148 6.17609 6.46174 -0.063274 0.114225 0.029352
10.09280 3.68767 6.28034 -0.042092 -0.014771 -0.061671
9.43793 5.14981 4.13785 0.126413 0.039287 0.049233
9.66355 0.96578 0.20443 -0.027736 0.112394 -0.064260
6.70296 9.79652 9.49060 -0.004805 -0.039996 0.161234
8.85241 0.32258 3.12881 0.078800 0.011120 0.000520
1.37939 3.68825 0.51064 0.054756 0.062389 0.038665
9.12729 0.40505 7.50239 0.056174 0.072238 0.151225
7.18130 8.96267 5.18366 0.019997 0.053176 0.060889
7.40852 2.32112 1.31498 0.124501 -0.133291 0.020709
8.91715 5.51976 1.22953 0.033559 0.064494 0.032961
8.75368 8.18809 0.39091 0.099410 -0.043800 0.050277
3.19493 0.07224 5.84135 0.046404 -0.020812 0.005469
1.79931 4.76120 4.46728 -0.230770 0.000478 -0.144909
4.21367 4.82118 4.01157 0.093455 -0.115425 -0.153278
5.74423 2.66626 3.47539 0.049690 -0.043630 -0.145255
0.78261 1.06409 5.41961 0.042149 -0.043209 0.094783
3.17386 2.66589 4.76981 0.067507 0.179306 0.055630
2.43072 4.21253 1.38940 -0.070707 0.021290 0.104917
3.05625 4.04862 4.42581 -0.009980 -0.121561 0.255581
9.15131 9.11583 0.20749 0.013645 -0.003427 0.038733
2.92854 9.25788 5.69023 0.001826 0.044053 0.018759
5.95285 2.31359 4.41146 -0.067146 -0.053040 -0.137320
7.26539 2.57923 0.25817 0.041892 -0.081778 0.232811
0.41945 1.95975 5.77941 0.018576 -0.058544 -0.087101
2.17609 5.09810 1.83067 -0.056495 -0.109698 -0.034155
6.74926 9.41400 8.45832 -0.034106 0.013517 -0.009393
8.12560 0.93504 3.70877 -0.043029 0.012619 -0.092907
1.07674 4.41836 9.90125 -0.144549 0.033251 -0.060332
8.31748 0.96581 7.01574 0.095472 0.002095 0.017929
7.64632 8.84533 6.17394 -0.012027 -0.026390 -0.009809
9.35775 4.53306 1.08078 -0.016195 0.018789 0.062466
7.61775 0.22425 9.60485 0.121407 0.061989 0.071329
9.78174 0.60325 3.66102 0.072925 0.006483 -0.011614
0.50136 3.40823 1.09569 0.036142 -0.081641 -0.028983
8.66313 9.71026 8.00346 0.057753 -0.018469 0.020595
4.09228 5.81935 4.13966 -0.035071 0.123180 0.039084
6.81234 10.00169 5.17081 0.033766 0.013330 -0.007066
7.95287 5.48822 0.69442 -0.010899 0.047199 -0.115478
4.10743 8.09853 9.03308 -0.011038 -0.020603 0.048740
7.99040 5.85067 5.70765 0.016139 0.008892 0.006876
3.05978 6.36182 2.61464 0.032112 0.001585 -0.019534
1.06466 9.46100 1.66054 0.071692 -0.000609 0.199042
9.69814 2.64669 2.30057 -0.059877 0.007415 -0.035415
1.80127 8.14630 3.64889 0.036631 0.008129 -0.106089
0.91248 1.65330 2.28773 -0.021873 -0.018291 -0.052725
7.56594 3.26354 1.86491 -0.032948 -0.179488 -0.276918
1.60980 5.16081 3.54411 0.180410 0.087940 0.191080
4.14069 2.42055 4.50449 -0.015194 -0.098538 0.100713
-----------------------------------------------------------------------------------
total drift: -0.003136 0.008592 -0.012828
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6397326476 eV
energy without entropy= -658.6844796053 energy(sigma->0) = -658.65464830
d Force = 0.3454360E-01[ 0.185E-01, 0.506E-01] d Energy = 0.3499843E-01-0.455E-03
d Force =-0.2679888E+01[-0.255E+01,-0.281E+01] d Ewald =-0.2679665E+01-0.223E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.034998 1 .order -0.034544 -0.050588 -0.018499
(g-gl).g = 0.149E+00 g.g = 0.143E+00 gl.gl = 0.123E+00
g(Force) = 0.143E+00 g(Stress)= 0.000E+00 ortho =-0.654E-02
gamma = 1.21261
trial = 0.37389
opt step = 0.56489 (harmonic = 0.58944) maximal distance =0.04228601
next E = -658.644518 (d E = -0.03978)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.5507012E-03 (-0.4085201E+00)
number of electron 386.0000169 magnetization
augmentation part 18.9994964 magnetization
free energy = -0.658639179444E+03 energy without entropy= -0.658684979702E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.6548545E-02 (-0.8069767E-02)
number of electron 386.0000169 magnetization
augmentation part 19.0005492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8734
0.8734
free energy = -0.658645727989E+03 energy without entropy= -0.658693716035E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.9914155E-03 (-0.1930955E-03)
number of electron 386.0000169 magnetization
augmentation part 18.9999446 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4292
1.0161 1.8423
free energy = -0.658644736574E+03 energy without entropy= -0.658694978451E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5248
total energy-change (2. order) : 0.1150872E-02 (-0.6891419E-04)
number of electron 386.0000169 magnetization
augmentation part 18.9993892 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3558
2.1357 0.9658 0.9658
free energy = -0.658643585702E+03 energy without entropy= -0.658696543980E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4856
total energy-change (2. order) : 0.1396669E-03 (-0.1932946E-03)
number of electron 386.0000169 magnetization
augmentation part 18.9991584 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1691
2.0949 1.0088 1.0088 0.5637
free energy = -0.658643446035E+03 energy without entropy= -0.658696457754E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.3861991E-04 (-0.4230392E-04)
number of electron 386.0000169 magnetization
augmentation part 18.9993931 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1596
2.1777 1.1128 1.1128 0.6973 0.6973
free energy = -0.658643407415E+03 energy without entropy= -0.658696554735E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.4701490E-04 (-0.8534757E-05)
number of electron 386.0000169 magnetization
augmentation part 18.9993179 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2420
2.3685 1.2728 1.2728 0.9470 0.9470 0.6439
free energy = -0.658643360400E+03 energy without entropy= -0.658696415075E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.1774624E-04 (-0.4203159E-05)
number of electron 386.0000169 magnetization
augmentation part 18.9993113 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2723
2.3916 1.6582 1.6582 0.8776 0.8776 0.7214 0.7214
free energy = -0.658643342654E+03 energy without entropy= -0.658696376088E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 47( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) : 0.9998657E-06 (-0.2309261E-05)
number of electron 386.0000169 magnetization
augmentation part 18.9993113 magnetization
free energy = -0.658643341654E+03 energy without entropy= -0.658696406176E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.9170 2 -85.5153 3 -86.4770 4 -86.1565 5 -86.2812
6 -86.1243 7 -85.7935 8 -86.3106 9 -86.4813 10 -86.6813
11 -86.5293 12 -86.2874 13 -86.7814 14 -85.9492 15 -86.2086
16 -86.3924 17 -86.5890 18 -87.0422 19 -85.7203 20 -86.4815
21 -86.2374 22 -86.9552 23 -86.9055 24 -86.5336 25 -85.7248
26 -72.5127 27 -72.6692 28 -72.6276 29 -72.2607 30 -72.3481
31 -72.5332 32 -72.9789 33 -72.5715 34 -72.7502 35 -72.7351
36 -72.4395 37 -72.4524 38 -72.7320 39 -73.0217 40 -72.5776
41 -72.6353 42 -72.4623 43 -72.6746 44 -72.6532 45 -72.9672
46 -72.8658 47 -72.6711 48 -72.8769 49 -72.6651 50 -72.1590
51 -72.7086 52 -72.5647 53 -72.7108 54 -72.8475 55 -72.5590
56 -72.9872 57 -50.1037 58 -50.0615 59 -50.6660 60 -50.2094
61 -49.9134 62 -49.6030 63 -50.1014 64 -64.7447 65 -64.4671
66 -64.5653 67 -64.4853 68 -64.7723 69 -64.4343 70 -64.4235
71 -64.9780 72 -28.8328 73 -35.6321 74 -35.7310 75 -35.8668
76 -33.8674 77 -35.1825 78 -35.5727 79 -34.4283 80 -34.3489
81 -33.7760 82 -34.3462 83 -34.1866 84 -34.1858 85 -34.5597
86 -33.9704 87 -34.0280 88 -34.4026 89 -35.2616 90 -34.2726
91 -34.1559 92 -32.6677 93 -32.6615 94 -32.8125 95 -32.8243
96 -32.3241 97 -32.5459 98 -32.7384 99 -34.0901 100 -35.6984
101 -35.1678
E-fermi : 2.5702 XC(G=0): -9.1573 alpha+bet :-10.1318
Fermi energy: 2.5702171597
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2574 2.00000
2 -17.9120 2.00000
3 -17.8343 2.00000
4 -17.6899 2.00000
5 -17.6130 2.00000
6 -17.4674 2.00000
7 -17.4220 2.00000
8 -17.3401 2.00000
9 -17.1607 2.00000
10 -17.1474 2.00000
11 -17.0314 2.00000
12 -16.9740 2.00000
13 -16.8915 2.00000
14 -16.8359 2.00000
15 -16.8016 2.00000
16 -16.7354 2.00000
17 -16.6938 2.00000
18 -16.6460 2.00000
19 -16.5784 2.00000
20 -16.5755 2.00000
21 -16.4897 2.00000
22 -16.4759 2.00000
23 -16.4344 2.00000
24 -16.3794 2.00000
25 -16.3580 2.00000
26 -16.3144 2.00000
27 -16.2564 2.00000
28 -16.2397 2.00000
29 -16.2070 2.00000
30 -16.0862 2.00000
31 -15.9603 2.00000
32 -13.9136 2.00000
33 -13.7441 2.00000
34 -13.1648 2.00000
35 -12.9991 2.00000
36 -12.8572 2.00000
37 -12.3758 2.00000
38 -12.3202 2.00000
39 -12.2554 2.00000
40 -9.9689 2.00000
41 -9.8749 2.00000
42 -9.5759 2.00000
43 -9.4451 2.00000
44 -9.2059 2.00000
45 -8.8941 2.00000
46 -8.4256 2.00000
47 -7.4743 2.00000
48 -7.3381 2.00000
49 -6.9368 2.00000
50 -6.8843 2.00000
51 -6.7522 2.00000
52 -6.5486 2.00000
53 -6.5256 2.00000
54 -6.4696 2.00000
55 -6.4063 2.00000
56 -6.1147 2.00000
57 -5.9889 2.00000
58 -5.8823 2.00000
59 -5.7065 2.00000
60 -5.4924 2.00000
61 -5.4261 2.00000
62 -5.3171 2.00000
63 -5.2803 2.00000
64 -5.1201 2.00000
65 -5.0600 2.00000
66 -4.8997 2.00000
67 -4.7627 2.00000
68 -4.7301 2.00000
69 -4.6494 2.00000
70 -4.5172 2.00000
71 -4.4554 2.00000
72 -4.4333 2.00000
73 -4.3746 2.00000
74 -4.2059 2.00000
75 -4.1281 2.00000
76 -4.0495 2.00000
77 -3.9882 2.00000
78 -3.9442 2.00000
79 -3.8606 2.00000
80 -3.8444 2.00000
81 -3.7777 2.00000
82 -3.6896 2.00000
83 -3.6282 2.00000
84 -3.5729 2.00000
85 -3.4994 2.00000
86 -3.3919 2.00000
87 -3.3755 2.00000
88 -3.3444 2.00000
89 -3.2809 2.00000
90 -3.2089 2.00000
91 -3.1765 2.00000
92 -3.1010 2.00000
93 -3.0529 2.00000
94 -3.0175 2.00000
95 -2.9052 2.00000
96 -2.8605 2.00000
97 -2.7713 2.00000
98 -2.7303 2.00000
99 -2.6548 2.00000
100 -2.6231 2.00000
101 -2.5757 2.00000
102 -2.4929 2.00000
103 -2.3903 2.00000
104 -2.3645 2.00000
105 -2.3035 2.00000
106 -2.2212 2.00000
107 -2.1797 2.00000
108 -2.0927 2.00000
109 -2.0753 2.00000
110 -2.0472 2.00000
111 -1.9828 2.00000
112 -1.9431 2.00000
113 -1.8605 2.00000
114 -1.7928 2.00000
115 -1.7647 2.00000
116 -1.6806 2.00000
117 -1.6313 2.00000
118 -1.6076 2.00000
119 -1.5646 2.00000
120 -1.5306 2.00000
121 -1.4851 2.00000
122 -1.4315 2.00000
123 -1.3743 2.00000
124 -1.3320 2.00000
125 -1.2931 2.00000
126 -1.2541 2.00000
127 -1.2126 2.00000
128 -1.1516 2.00000
129 -1.1351 2.00000
130 -1.1000 2.00000
131 -1.0809 2.00000
132 -1.0149 2.00000
133 -0.9654 2.00000
134 -0.9187 2.00000
135 -0.8481 2.00000
136 -0.8181 2.00000
137 -0.7770 2.00000
138 -0.7494 2.00000
139 -0.7033 2.00000
140 -0.6867 2.00000
141 -0.6269 2.00000
142 -0.6103 2.00000
143 -0.5651 2.00000
144 -0.5294 2.00000
145 -0.4731 2.00000
146 -0.4345 2.00000
147 -0.4060 2.00000
148 -0.3826 2.00000
149 -0.3462 2.00000
150 -0.3206 2.00000
151 -0.2694 2.00000
152 -0.2372 2.00000
153 -0.2088 2.00000
154 -0.1700 2.00000
155 -0.1258 2.00000
156 -0.0959 2.00000
157 -0.0492 2.00000
158 -0.0350 2.00000
159 -0.0105 2.00000
160 0.0478 2.00000
161 0.0843 2.00000
162 0.1274 2.00000
163 0.1343 2.00000
164 0.2178 2.00000
165 0.2506 2.00000
166 0.3196 2.00000
167 0.3574 2.00000
168 0.3893 2.00000
169 0.4172 2.00000
170 0.4872 2.00000
171 0.5429 2.00000
172 0.5926 2.00000
173 0.6547 2.00000
174 0.6998 2.00000
175 0.7395 2.00000
176 0.8161 2.00000
177 0.8475 2.00000
178 0.8600 2.00000
179 0.9814 2.00000
180 0.9969 2.00000
181 1.0928 2.00000
182 1.2384 2.00000
183 1.3071 2.00000
184 1.3853 2.00000
185 1.5206 2.00000
186 1.6395 2.00000
187 1.7362 2.00000
188 2.0178 2.00066
189 2.0886 2.00346
190 2.2835 2.06097
191 2.3237 2.07090
192 2.3810 2.03724
193 2.4547 1.81930
194 6.3606 -0.00000
195 6.7840 -0.00000
196 7.0159 -0.00000
197 7.1437 -0.00000
198 7.3068 -0.00000
199 7.6169 -0.00000
200 7.7475 -0.00000
201 7.8477 -0.00000
202 7.8726 -0.00000
203 7.9614 0.00000
204 8.1125 0.00000
205 8.1676 0.00000
206 8.3044 0.00000
207 8.4145 0.00000
208 8.4330 0.00000
209 8.4818 0.00000
210 8.5579 0.00000
211 8.6174 0.00000
212 8.7186 0.00000
213 8.8320 0.00000
214 8.9344 0.00000
215 8.9659 0.00000
216 9.0076 0.00000
217 9.0736 0.00000
218 9.1347 0.00000
219 9.1895 0.00000
220 9.2853 0.00000
221 9.3398 0.00000
222 9.3700 0.00000
223 9.4197 0.00000
224 9.4844 0.00000
225 9.5136 0.00000
226 9.5700 0.00000
227 9.6483 0.00000
228 9.7812 0.00000
229 9.8191 0.00000
230 9.8314 0.00000
231 9.8721 0.00000
232 9.9263 0.00000
233 10.0407 0.00000
234 10.0434 0.00000
235 10.1079 0.00000
236 10.1493 0.00000
237 10.2811 0.00000
238 10.2821 0.00000
239 10.3595 0.00000
240 10.3987 0.00000
241 10.4326 0.00000
242 10.5255 0.00000
243 10.5647 0.00000
244 10.5770 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2474 2.00000
2 -17.9368 2.00000
3 -17.8435 2.00000
4 -17.7009 2.00000
5 -17.5746 2.00000
6 -17.4502 2.00000
7 -17.3991 2.00000
8 -17.3343 2.00000
9 -17.2471 2.00000
10 -17.1361 2.00000
11 -16.9998 2.00000
12 -16.9608 2.00000
13 -16.9178 2.00000
14 -16.8392 2.00000
15 -16.7933 2.00000
16 -16.7614 2.00000
17 -16.6759 2.00000
18 -16.6156 2.00000
19 -16.5899 2.00000
20 -16.5875 2.00000
21 -16.4957 2.00000
22 -16.4498 2.00000
23 -16.4342 2.00000
24 -16.3948 2.00000
25 -16.3591 2.00000
26 -16.3146 2.00000
27 -16.2463 2.00000
28 -16.2415 2.00000
29 -16.2073 2.00000
30 -16.0944 2.00000
31 -15.9576 2.00000
32 -13.9124 2.00000
33 -13.7376 2.00000
34 -13.1617 2.00000
35 -13.0093 2.00000
36 -12.8583 2.00000
37 -12.3725 2.00000
38 -12.3189 2.00000
39 -12.2645 2.00000
40 -9.9721 2.00000
41 -9.8745 2.00000
42 -9.5735 2.00000
43 -9.4453 2.00000
44 -9.2071 2.00000
45 -8.8966 2.00000
46 -8.4085 2.00000
47 -7.4390 2.00000
48 -7.2746 2.00000
49 -7.0695 2.00000
50 -6.8292 2.00000
51 -6.7412 2.00000
52 -6.6207 2.00000
53 -6.4856 2.00000
54 -6.4549 2.00000
55 -6.3050 2.00000
56 -6.1383 2.00000
57 -6.0502 2.00000
58 -5.9816 2.00000
59 -5.7092 2.00000
60 -5.5403 2.00000
61 -5.4267 2.00000
62 -5.3578 2.00000
63 -5.2967 2.00000
64 -5.0858 2.00000
65 -4.9395 2.00000
66 -4.8852 2.00000
67 -4.8099 2.00000
68 -4.7768 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.716 26.114 -0.004 0.009 0.004 -0.008 0.018 0.007
26.114 36.441 -0.006 0.013 0.005 -0.011 0.025 0.010
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0.007 0.010 0.004 -0.000 7.867 0.008 -0.001 14.674
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 492.47108 492.47108 492.47108
Ewald -4435.91444 -4009.96037 -3713.98640 432.27740 -208.35058 222.93411
Hartree 2467.11893 2628.62017 2915.75473 25.26558 -99.41079 68.89499
E(xc) -1666.57089 -1666.17084 -1667.01525 0.37885 -0.43688 0.69362
Local -3343.10542 -3866.92539 -4478.05387 -411.41096 299.84064 -254.72483
n-local -138.47755 -122.99967 -128.66044 16.90180 -0.45179 -4.37617
augment 95.10798 91.80250 91.21323 -3.90800 -0.13532 -0.94068
Kinetic 6548.72354 6456.49641 6486.49489 -77.91126 8.84315 -30.37130
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.3532208 3.3338764 -1.7820238 -18.4065788 -0.1015740 2.1097484
in kB 29.5653285 5.0930619 -2.7223438 -28.1191723 -0.1551714 3.2229987
external PRESSURE = 10.6453489 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.263E+02 -.109E+02 0.268E+02 -.302E+02 0.136E+02 -.292E+02 0.403E+01 -.274E+01 0.243E+01 -.964E-04 0.473E-03 0.222E-03
-.145E+02 0.792E+00 -.374E+02 0.168E+02 -.140E+01 0.423E+02 -.233E+01 0.582E+00 -.483E+01 -.219E-03 -.836E-03 0.636E-04
-.130E+02 0.371E+02 0.572E+01 0.152E+02 -.421E+02 -.649E+01 -.220E+01 0.502E+01 0.833E+00 -.367E-03 0.628E-03 -.903E-04
-.361E+02 -.153E+02 -.269E+01 0.408E+02 0.183E+02 0.330E+01 -.456E+01 -.292E+01 -.544E+00 -.272E-03 -.639E-04 0.228E-03
-.284E+02 -.209E+02 -.108E+02 0.329E+02 0.224E+02 0.135E+02 -.445E+01 -.141E+01 -.266E+01 -.185E-03 0.840E-04 -.909E-04
0.415E+02 0.214E+01 -.302E+02 -.459E+02 -.368E+01 0.332E+02 0.446E+01 0.145E+01 -.306E+01 -.393E-03 0.967E-03 -.131E-03
0.170E+02 0.290E+02 -.167E+02 -.193E+02 -.333E+02 0.192E+02 0.238E+01 0.432E+01 -.249E+01 -.195E-03 -.332E-03 0.242E-03
0.205E+02 -.601E+02 -.124E+02 -.214E+02 0.673E+02 0.134E+02 0.835E+00 -.719E+01 -.106E+01 0.116E-03 -.349E-03 0.856E-04
-.184E+01 -.451E+02 -.288E+00 0.162E+00 0.501E+02 0.200E+00 0.171E+01 -.503E+01 0.790E-01 -.175E-03 -.192E-03 -.107E-03
0.307E+02 0.145E+02 0.283E+02 -.354E+02 -.147E+02 -.311E+02 0.468E+01 0.258E+00 0.263E+01 -.457E-03 -.437E-04 -.848E-04
0.295E+02 -.693E+01 0.531E+01 -.311E+02 0.977E+01 -.533E+01 0.165E+01 -.286E+01 0.610E-01 0.225E-03 -.116E-02 0.269E-03
0.613E+01 0.207E+01 0.115E+02 -.606E+01 -.221E+01 -.145E+02 -.662E-01 0.145E+00 0.300E+01 -.378E-03 -.465E-03 -.214E-04
-.125E+01 0.856E+01 -.692E+01 0.295E+01 -.113E+02 0.748E+01 -.167E+01 0.270E+01 -.585E+00 0.389E-03 -.387E-03 -.456E-04
0.181E+02 0.153E+02 0.504E+01 -.198E+02 -.178E+02 -.559E+01 0.176E+01 0.254E+01 0.735E+00 0.136E-03 -.696E-03 -.104E-03
-.686E+01 -.204E+02 -.217E+02 0.817E+01 0.227E+02 0.231E+02 -.136E+01 -.234E+01 -.146E+01 -.295E-03 0.936E-03 -.492E-05
0.111E+02 0.592E+01 -.241E+02 -.123E+02 -.481E+01 0.268E+02 0.125E+01 -.111E+01 -.280E+01 0.117E-03 -.945E-03 -.326E-03
0.173E+02 -.210E+02 -.171E+02 -.191E+02 0.235E+02 0.179E+02 0.172E+01 -.257E+01 -.906E+00 -.453E-05 0.446E-03 -.498E-05
-.259E+02 -.366E+02 -.178E+02 0.266E+02 0.410E+02 0.201E+02 -.772E+00 -.457E+01 -.254E+01 -.396E-03 0.108E-02 -.104E-03
0.139E+02 -.284E+02 0.499E+02 -.150E+02 0.312E+02 -.559E+02 0.123E+01 -.272E+01 0.623E+01 0.524E-05 0.268E-03 -.196E-04
-.406E+02 0.107E+02 0.467E+01 0.469E+02 -.122E+02 -.627E+01 -.638E+01 0.146E+01 0.172E+01 0.299E-03 0.993E-03 0.137E-04
-----------------------------------------------------------------------------------------------
0.476E+02 -.122E+03 -.752E+01 0.277E-12 0.659E-12 0.284E-13 -.476E+02 0.122E+03 0.752E+01 -.147E-02 0.746E-02 -.928E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83053 6.80793 9.04999 0.222139 0.049881 -0.020139
7.91688 5.91617 7.19427 -0.113626 0.087200 -0.004218
3.89837 4.33798 0.51797 0.049525 -0.001981 0.033590
2.35737 7.63025 2.37696 -0.061828 0.131160 -0.109429
7.02553 8.25684 0.31886 -0.103036 0.032427 -0.067392
5.60875 5.72235 7.17481 0.041081 -0.077969 0.010934
2.38657 1.16153 4.81193 -0.081721 -0.158495 0.165194
5.55877 4.32756 3.11398 0.119050 -0.082692 -0.194572
5.43285 0.96529 9.49127 -0.067209 -0.121291 -0.063387
0.38601 4.97886 5.34134 -0.021730 -0.071198 0.015491
4.46387 0.21799 6.90374 -0.237481 0.019367 -0.242058
2.24990 2.30330 9.79996 -0.024902 -0.150445 -0.116706
9.89240 1.51563 8.80025 0.026711 -0.090408 0.041737
8.59866 8.84485 4.01171 0.004715 0.034196 0.081630
5.93367 1.60217 2.13546 -0.102499 0.004089 -0.082690
9.92575 6.91525 0.48042 -0.045814 0.067018 0.057806
8.82194 3.82022 7.33799 0.083928 -0.096686 -0.027642
6.05875 2.74468 7.21443 -0.078215 -0.242261 -0.191212
1.81002 0.54943 1.94374 -0.116719 -0.033308 0.139128
5.59299 8.09973 5.39629 0.023443 0.070266 -0.002142
0.16587 9.84000 6.28304 0.109384 0.179434 -0.129251
5.00940 8.86521 2.57469 0.122073 0.141591 -0.186789
0.18886 7.25628 7.62326 0.120883 0.117991 -0.277832
8.43500 5.81442 3.02372 0.104789 0.075212 -0.033052
8.99290 1.50091 1.67448 0.081214 -0.020372 0.167862
6.38054 6.97690 9.65567 -0.056219 0.048225 -0.065635
3.94397 5.78236 9.94212 -0.106143 -0.067234 0.083732
5.22659 4.26105 1.47233 -0.105121 -0.010392 -0.062404
2.65177 0.43072 3.34352 -0.006542 0.023653 -0.227077
2.52218 0.97592 0.54778 -0.051975 0.010821 0.110132
3.66719 3.13739 9.53527 -0.034882 0.105921 0.022558
5.19082 4.11833 7.04994 -0.015027 0.087919 -0.102234
6.21600 8.13062 1.75469 -0.013874 -0.033453 0.027647
5.37593 6.52658 5.75780 -0.044826 -0.027322 0.119925
4.19274 0.53486 8.48918 -0.000299 -0.041491 0.058052
4.95719 1.33193 0.83145 -0.068752 0.160747 0.189685
8.56818 7.42084 3.23760 -0.021359 0.067147 -0.059029
6.16862 2.26983 8.76265 0.003198 0.043670 -0.023308
5.45146 1.45746 6.37640 0.087493 0.229201 0.092399
0.50020 6.71491 9.13768 0.001857 -0.066772 0.072813
1.34637 1.76133 8.53160 0.028048 0.001946 0.044790
0.91637 8.70556 7.29558 -0.076068 -0.210163 0.117088
8.68619 7.34258 7.60372 -0.012927 -0.078948 -0.059165
1.10411 7.20166 1.40026 0.074123 0.061153 0.019599
7.55301 3.02736 6.59777 -0.076197 -0.009343 0.085391
9.19827 3.01873 8.71796 -0.052615 -0.005250 -0.081034
6.90597 5.25441 3.29849 -0.093334 0.020941 -0.035798
4.68762 8.18056 4.02640 0.058304 0.057263 0.045387
5.10725 8.87417 6.78635 0.101014 -0.199008 0.037403
9.87067 8.79328 5.08696 -0.060679 0.052513 -0.075370
3.58138 8.62415 1.75782 -0.107080 0.017865 0.024817
5.67795 0.16556 2.90359 -0.111720 -0.248267 0.028029
0.61072 6.17653 6.46074 -0.066428 0.075445 0.005519
10.09216 3.68525 6.28070 -0.076288 0.051628 -0.048652
9.43205 5.15166 4.13951 0.171816 0.020073 0.078658
9.66428 0.96666 0.20620 -0.009826 0.123614 -0.100865
6.70500 9.79822 9.49291 -0.021372 -0.065549 0.165645
8.85073 0.32369 3.12667 0.059693 0.012923 0.007275
1.37775 3.68545 0.50827 0.059188 0.106832 0.091358
9.12808 0.40451 7.50090 0.029304 0.086410 0.213046
7.18037 8.96267 5.18375 0.039393 0.076188 0.055895
7.41029 2.32311 1.30894 0.093957 -0.115481 0.038365
8.91625 5.51931 1.23198 0.044967 0.077997 -0.000186
8.75360 8.18736 0.39147 0.112382 -0.096172 0.052951
3.19407 0.06924 5.84251 0.182244 0.050354 0.090763
1.79684 4.75383 4.46570 -0.261276 0.055618 -0.191387
4.21136 4.81716 4.01103 0.046982 0.121594 -0.083218
5.74802 2.66695 3.47594 0.062151 -0.022014 -0.114987
0.78327 1.06357 5.41988 -0.008992 -0.029912 0.110063
3.17455 2.66297 4.77482 0.179839 0.317551 0.009024
2.42825 4.21162 1.38947 -0.104379 0.040225 0.065624
3.05536 4.04556 4.42431 -0.072504 -0.240912 0.321955
9.15313 9.11402 0.21073 0.014768 0.026153 0.034344
2.93407 9.25489 5.68927 -0.017689 0.006600 0.003291
5.95658 2.30935 4.41109 -0.072007 -0.032047 -0.165668
7.26724 2.57192 0.24982 0.041900 -0.073405 0.245637
0.41929 1.95983 5.77979 0.033472 -0.108165 -0.107159
2.17285 5.09896 1.82698 -0.066353 -0.115622 -0.026294
6.75239 9.41680 8.46044 -0.024615 0.013449 -0.015598
8.12679 0.93818 3.70952 -0.034093 -0.001492 -0.104628
1.07570 4.41399 9.89715 -0.137628 0.045486 -0.054186
8.31761 0.96675 7.01755 0.093666 -0.000381 0.005221
7.64718 8.84580 6.17330 -0.018201 -0.029737 -0.010062
9.35532 4.53238 1.08303 -0.009500 0.007021 0.068263
7.61967 0.22422 9.61204 0.132719 0.072637 0.062155
9.78043 0.60172 3.65866 0.093947 0.016321 0.000743
0.49851 3.40926 1.09372 0.042884 -0.092281 -0.033013
8.66331 9.71121 8.00365 0.050673 -0.023374 0.025518
4.08925 5.81853 4.13970 -0.020391 -0.009196 0.027589
6.81211 10.00276 5.17219 0.037192 -0.008255 -0.009307
7.95415 5.48851 0.69358 -0.025061 0.046695 -0.117652
4.10518 8.09497 9.03343 -0.007933 -0.019468 0.038413
7.99080 5.85015 5.70723 0.009794 0.008604 0.012383
3.06477 6.36624 2.61456 0.031776 -0.022080 -0.021260
1.07070 9.45954 1.66565 0.067902 0.006427 0.188648
9.69573 2.64725 2.31368 -0.060010 0.009349 -0.064933
1.80028 8.14698 3.64840 0.048380 0.000396 -0.115373
0.91004 1.65172 2.28685 -0.007664 -0.018418 -0.054995
7.56549 3.27060 1.85139 -0.041974 -0.190024 -0.280026
1.61611 5.17209 3.54787 0.180626 0.073431 0.230518
4.14593 2.41958 4.51879 -0.089982 -0.089108 0.117332
-----------------------------------------------------------------------------------
total drift: -0.001953 0.010203 -0.010817
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6433416537 eV
energy without entropy= -658.6964061756 energy(sigma->0) = -658.66102983
d Force = 0.4837065E-02[ 0.224E-03, 0.945E-02] d Energy = 0.3609006E-02 0.123E-02
d Force =-0.1272255E+01[-0.124E+01,-0.130E+01] d Ewald =-0.1272206E+01-0.489E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1875021E-01 (-0.1367899E+01)
number of electron 386.0000243 magnetization
augmentation part 19.0043513 magnetization
free energy = -0.658662092860E+03 energy without entropy= -0.658714340770E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4600
total energy-change (2. order) :-0.2377760E-01 (-0.2833930E-01)
number of electron 386.0000243 magnetization
augmentation part 19.0062536 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8887
0.8887
free energy = -0.658685870458E+03 energy without entropy= -0.658737580044E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.2161726E-02 (-0.6150560E-03)
number of electron 386.0000243 magnetization
augmentation part 19.0044622 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
0.9882 1.9066
free energy = -0.658683708732E+03 energy without entropy= -0.658735053762E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.9642335E-03 (-0.4593531E-03)
number of electron 386.0000243 magnetization
augmentation part 19.0034956 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3204
2.1816 0.8898 0.8898
free energy = -0.658682744498E+03 energy without entropy= -0.658732897233E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) : 0.1619744E-04 (-0.1294034E-03)
number of electron 386.0000243 magnetization
augmentation part 19.0039129 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2511
2.3248 0.9531 0.9531 0.7734
free energy = -0.658682728301E+03 energy without entropy= -0.658731991054E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.9014203E-04 (-0.3515358E-04)
number of electron 386.0000243 magnetization
augmentation part 19.0037433 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2310
2.3603 1.0150 1.0150 0.8825 0.8825
free energy = -0.658682638159E+03 energy without entropy= -0.658731003077E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) : 0.9117761E-04 (-0.5393432E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0040897 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2426
2.4478 1.2484 1.2484 0.8989 0.8989 0.7130
free energy = -0.658682546981E+03 energy without entropy= -0.658729916407E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4440
total energy-change (2. order) : 0.5490494E-04 (-0.4170517E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0039354 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0709
2.4418 1.2463 1.2463 0.9022 0.9022 0.7043 0.0533
free energy = -0.658682492076E+03 energy without entropy= -0.658729238555E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1977759E-04 (-0.1393653E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0039511 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0038
2.4451 1.2548 1.2548 0.8883 0.8883 0.7115 0.2936 0.2936
free energy = -0.658682511854E+03 energy without entropy= -0.658729460599E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3488
total energy-change (2. order) :-0.5987996E-04 ( 0.4707094E-06)
number of electron 386.0000243 magnetization
augmentation part 19.0039438 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2100
2.3041 2.4671 1.2753 1.2753 0.9149 0.9149 0.7278 0.5055 0.5055
free energy = -0.658682571734E+03 energy without entropy= -0.658730240408E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5936
total energy-change (2. order) :-0.3594051E-03 ( 0.5115497E-04)
number of electron 386.0000243 magnetization
augmentation part 19.0037492 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3843
4.5659 2.4762 1.3062 1.3062 0.8929 0.8929 0.7257 0.6321 0.6321 0.4130
free energy = -0.658682931139E+03 energy without entropy= -0.658734960784E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4872
total energy-change (2. order) :-0.5640124E-03 (-0.1486380E-03)
number of electron 386.0000243 magnetization
augmentation part 19.0031867 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.4070 0.9156 0.9156 1.3724 1.3724 1.0164 1.0164 0.9615 0.9615 0.5875
0.5875
free energy = -0.658683495151E+03 energy without entropy= -0.658736134309E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) : 0.9415913E-03 (-0.2104852E-03)
number of electron 386.0000243 magnetization
augmentation part 19.0038772 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1048
2.5522 1.2967 1.2967 1.6387 1.1876 0.9072 0.9072 0.8480 0.8480 0.7549
0.5103 0.5103
free energy = -0.658682553560E+03 energy without entropy= -0.658731382720E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) :-0.1181898E-03 (-0.9518517E-04)
number of electron 386.0000243 magnetization
augmentation part 19.0039319 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
2.6647 1.3438 1.3438 1.8586 1.0643 0.8970 0.8970 0.9403 0.9403 0.6543
0.6543 0.5941 0.4989
free energy = -0.658682671750E+03 energy without entropy= -0.658731733434E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4888
total energy-change (2. order) : 0.1079533E-03 ( 0.1165412E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0038601 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
2.8048 1.2042 1.2042 2.0104 1.1613 1.1613 0.9915 0.9915 0.9420 0.8474
0.6882 0.6882 0.5435 0.5435
free energy = -0.658682563796E+03 energy without entropy= -0.658730436155E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.1810515E-03 (-0.4706344E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0038655 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0943
2.8001 1.9828 1.1286 1.1286 1.3037 1.3037 0.9913 0.9913 0.9431 0.8097
0.8097 0.6335 0.6335 0.4775 0.4775
free energy = -0.658682382745E+03 energy without entropy= -0.658728383707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) : 0.4637182E-04 (-0.1466783E-04)
number of electron 386.0000243 magnetization
augmentation part 19.0038277 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0473
2.8404 2.0243 1.0773 1.0773 1.3609 1.3609 0.9877 0.9877 0.8541 0.8430
0.8430 0.6549 0.6549 0.4916 0.4408 0.2580
free energy = -0.658682336373E+03 energy without entropy= -0.658727760462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.7863717E-04 ( 0.1375062E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0038044 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1287
2.9622 2.0045 2.0045 1.9730 0.9560 0.9560 1.0224 1.0224 0.8481 0.8481
0.9812 0.8700 0.6516 0.5571 0.5571 0.4873 0.4873
free energy = -0.658682257736E+03 energy without entropy= -0.658726912489E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4328
total energy-change (2. order) : 0.9133924E-04 (-0.3328070E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0038259 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0627
2.9233 1.9300 1.9300 1.9712 0.9688 0.9688 1.0142 1.0142 0.8113 0.8113
0.9732 0.8703 0.6748 0.5443 0.5443 0.5006 0.5006 0.1782
free energy = -0.658682166397E+03 energy without entropy= -0.658725946831E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4184
total energy-change (2. order) : 0.3269452E-04 (-0.4568521E-05)
number of electron 386.0000243 magnetization
augmentation part 19.0037913 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0148
2.9478 1.8179 1.8179 1.9346 0.9566 0.9566 1.0094 1.0094 1.0321 0.7630
0.7630 0.8389 0.5746 0.5746 0.5632 0.5310 0.5310 0.3299 0.3299
free energy = -0.658682133702E+03 energy without entropy= -0.658725575321E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 48( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2344
total energy-change (2. order) :-0.6626848E-05 (-0.3432437E-06)
number of electron 386.0000243 magnetization
augmentation part 19.0037913 magnetization
free energy = -0.658682140329E+03 energy without entropy= -0.658725648728E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
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6 -86.0892 7 -85.8796 8 -86.2946 9 -86.5112 10 -86.6700
11 -86.6068 12 -86.2807 13 -86.7874 14 -85.9591 15 -86.2115
16 -86.3656 17 -86.5768 18 -87.0384 19 -85.7262 20 -86.4707
21 -86.2892 22 -86.9564 23 -86.8740 24 -86.5167 25 -85.7256
26 -72.5246 27 -72.6137 28 -72.6099 29 -72.3063 30 -72.3468
31 -72.5081 32 -72.9541 33 -72.5883 34 -72.7226 35 -72.7926
36 -72.4251 37 -72.4417 38 -72.7336 39 -73.0799 40 -72.5319
41 -72.6611 42 -72.4922 43 -72.6467 44 -72.6243 45 -72.9540
46 -72.8640 47 -72.6607 48 -72.8704 49 -72.6868 50 -72.2000
51 -72.6979 52 -72.5905 53 -72.6907 54 -72.8485 55 -72.5320
56 -72.9861 57 -50.1326 58 -50.0726 59 -50.6392 60 -50.2289
61 -49.9178 62 -49.5840 63 -50.0887 64 -64.7289 65 -64.6097
66 -64.5453 67 -64.4401 68 -64.7765 69 -64.5245 70 -64.4509
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81 -33.7226 82 -34.3703 83 -34.1995 84 -34.1730 85 -34.5578
86 -33.9999 87 -33.9990 88 -34.4219 89 -35.1977 90 -34.2880
91 -34.1351 92 -32.6355 93 -32.6348 94 -32.7600 95 -32.8325
96 -32.3242 97 -32.5425 98 -32.7696 99 -34.1016 100 -35.7202
101 -35.2079
E-fermi : 2.6098 XC(G=0): -9.1569 alpha+bet :-10.1318
Fermi energy: 2.6098198497
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4435.86157 -4011.10795 -3708.33892 429.69504 -211.33514 230.83326
Hartree 2466.93866 2627.38632 2920.72047 23.18320 -101.91173 71.43394
E(xc) -1666.67266 -1666.22462 -1667.11302 0.36071 -0.46799 0.68238
Local -3343.13971 -3863.57349 -4489.35073 -406.92374 304.82249 -264.42642
n-local -138.26413 -123.40261 -128.70327 16.98545 -0.11201 -3.96886
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Kinetic 6548.67137 6456.33427 6487.78865 -77.42899 9.28085 -30.74468
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.2559201 3.7233397 -1.2739358 -18.0397641 0.1303451 2.8393828
in kB 29.4166853 5.6880332 -1.9461531 -27.5588006 0.1991243 4.3376391
external PRESSURE = 11.0528551 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.454E+02 -.121E+03 -.105E+02 0.114E-12 -.220E-12 0.107E-12 -.454E+02 0.121E+03 0.106E+02 0.362E-01 -.104E-01 -.839E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83557 6.80542 9.04688 0.022943 -0.030462 -0.006496
7.91478 5.91578 7.19322 -0.110336 0.040111 0.003562
3.89630 4.33720 0.52164 -0.100339 0.035017 -0.014785
2.35954 7.63643 2.37373 -0.057747 0.026863 -0.105477
7.02333 8.25567 0.31734 0.055171 0.000063 -0.050146
5.60590 5.71916 7.17100 0.082902 -0.014841 0.042094
2.38753 1.15638 4.81802 0.026458 0.081812 -0.058076
5.55705 4.32950 3.11669 0.147847 -0.093095 -0.205777
5.43378 0.96302 9.48971 -0.056327 0.038218 0.181297
0.38090 4.97553 5.34018 0.006046 -0.005419 0.052311
4.45944 0.21654 6.90630 0.060912 -0.023607 -0.030968
2.25044 2.30090 9.79614 0.025260 -0.046584 0.026376
9.89402 1.51306 8.80125 0.005430 -0.021132 0.059527
8.59857 8.84846 4.01186 -0.079126 -0.023480 -0.000466
5.93530 1.60598 2.13219 -0.005240 0.015191 -0.100607
9.92609 6.91362 0.48053 0.027913 0.041415 0.069620
8.82051 3.81658 7.33976 0.023725 -0.008838 -0.082507
6.05526 2.74037 7.21117 -0.037006 0.062636 -0.089240
1.81300 0.55205 1.94704 -0.143594 -0.057335 0.029740
5.59118 8.10354 5.39543 0.093054 -0.045553 0.025578
0.16593 9.83970 6.28132 0.045661 0.056569 0.011197
5.01384 8.86996 2.56869 -0.080047 -0.061373 -0.105232
0.18943 7.25763 7.61877 0.038884 -0.077786 -0.051183
8.42918 5.81919 3.02390 0.183719 0.032310 0.024366
8.99609 1.50758 1.67730 0.072393 -0.048161 0.129527
6.38395 6.98101 9.64433 0.006988 0.036923 -0.020312
3.94683 5.78094 9.94463 -0.036870 -0.004167 0.048721
5.21817 4.25825 1.47726 0.030965 -0.028907 -0.029876
2.65554 0.43385 3.34242 0.027926 0.081912 0.001754
2.52150 0.97629 0.54952 -0.047103 0.013561 0.080201
3.66612 3.14062 9.53415 -0.061335 0.042328 0.015474
5.18664 4.11839 7.04407 0.027451 -0.074620 -0.093648
6.20934 8.12309 1.74864 0.033689 -0.061894 0.020775
5.37366 6.52989 5.75825 -0.051977 0.002667 0.058635
4.19154 0.53229 8.49437 -0.034492 -0.069680 -0.067262
4.95464 1.33741 0.83402 -0.041352 0.110815 -0.027838
8.56798 7.42429 3.23505 -0.020792 0.152596 -0.020302
6.16916 2.27010 8.76055 -0.048627 -0.026643 -0.008004
5.44784 1.45924 6.37940 -0.046889 -0.000220 0.000519
0.49898 6.71447 9.13792 -0.005485 -0.041431 -0.023403
1.34748 1.75933 8.53112 0.007900 -0.033264 -0.031677
0.91502 8.70044 7.29580 -0.020700 0.035338 0.009054
8.68771 7.34074 7.60184 -0.055689 -0.049706 -0.060275
1.10685 7.19949 1.40050 0.037787 0.065668 -0.003298
7.54970 3.02590 6.59742 -0.047022 -0.019210 0.079448
9.19663 3.01539 8.71757 -0.020564 -0.043887 -0.054678
6.89791 5.26945 3.29710 -0.147336 -0.054370 -0.037445
4.68924 8.19197 4.02789 0.018867 0.086227 -0.098950
5.10629 8.87076 6.78813 0.034654 -0.023617 0.077028
9.86962 8.79580 5.08436 -0.002118 0.063190 -0.029089
3.58134 8.62840 1.75436 -0.022800 0.073346 0.052459
5.68525 0.16172 2.89288 -0.029369 -0.032709 0.063743
0.60812 6.17877 6.45917 -0.031524 -0.067860 -0.125031
10.08956 3.68217 6.28034 -0.057345 0.034009 -0.048229
9.42547 5.15519 4.14389 0.089635 0.047513 -0.008088
9.66531 0.97062 0.20720 0.008583 0.101424 -0.053245
6.70805 9.79980 9.50013 0.036566 -0.013690 0.054567
8.84907 0.32583 3.12318 0.050184 -0.004538 0.083529
1.37614 3.68281 0.50607 0.001856 0.117839 0.032064
9.12999 0.40531 7.50262 0.047366 0.040470 0.168358
7.17958 8.96417 5.18500 0.061905 0.090030 0.012029
7.41515 2.32418 1.29945 0.006867 -0.221212 0.095940
8.91562 5.52010 1.23612 -0.001300 0.058264 -0.076399
8.75571 8.18419 0.39347 -0.018176 -0.020954 0.040768
3.19624 0.06514 5.84629 -0.013355 0.030424 -0.032433
1.78744 4.74242 4.45920 -0.046064 -0.115191 0.054689
4.20838 4.81274 4.00847 -0.107502 0.240351 0.054066
5.75569 2.66767 3.47457 0.072401 -0.043098 -0.095961
0.78420 1.06207 5.42252 0.074403 -0.077157 0.059601
3.17930 2.66434 4.78350 0.076004 -0.162063 0.132360
2.42199 4.21087 1.39088 0.002998 -0.066354 -0.049449
3.05242 4.03559 4.42815 -0.104253 0.170895 0.169580
9.15651 9.11146 0.21691 0.001685 0.014176 0.036309
2.94311 9.24996 5.68769 -0.036454 -0.011913 0.001165
5.96148 2.30152 4.40717 -0.066484 0.003729 -0.171060
7.27122 2.55806 0.24052 0.034458 -0.059831 0.144142
0.41968 1.95781 5.77831 0.001153 -0.020767 -0.067764
2.16603 5.09812 1.82018 -0.108821 -0.005367 0.036781
6.75722 9.42182 8.46371 -0.011299 0.032175 0.052770
8.12814 0.94347 3.70872 -0.016860 -0.020531 -0.119696
1.07121 4.40747 9.88912 -0.100980 0.026177 0.004135
8.31969 0.96834 7.02072 0.086307 0.008795 -0.002932
7.64827 8.84600 6.17202 -0.008845 -0.034963 0.032063
9.35100 4.53137 1.08822 0.006018 0.009745 0.074405
7.62557 0.22563 9.62548 0.041998 0.030065 0.043882
9.78007 0.59946 3.65468 0.100480 0.025090 -0.002563
0.49452 3.40917 1.08972 0.054091 -0.103770 -0.043560
8.66462 9.71236 8.00449 0.045717 -0.041570 0.031040
4.08370 5.81695 4.14031 0.000889 -0.159554 0.007141
6.81245 10.00440 5.17433 0.037766 0.004065 -0.008685
7.95583 5.48993 0.68980 0.011368 0.051063 -0.078319
4.10120 8.08852 9.03480 0.015391 -0.021239 0.034730
7.99168 5.84944 5.70678 0.007212 0.006870 0.015968
3.07386 6.37331 2.61400 -0.005876 0.007619 -0.026331
1.08230 9.45720 1.67806 0.028088 -0.012913 0.161940
9.69045 2.64841 2.33465 -0.040802 0.028041 -0.084857
1.79956 8.14816 3.64528 0.050770 0.012592 -0.097183
0.90575 1.64867 2.28425 -0.012807 0.003829 -0.037377
7.56390 3.27879 1.82288 -0.037519 -0.094539 -0.194271
1.63042 5.19270 3.55884 0.131699 0.159369 0.032298
4.15304 2.41615 4.54538 -0.091854 -0.048332 0.101125
-----------------------------------------------------------------------------------
total drift: 0.000484 0.009639 -0.006078
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6821403289 eV
energy without entropy= -658.7256487279 energy(sigma->0) = -658.69664313
d Force = 0.3839650E-01[ 0.189E-01, 0.579E-01] d Energy = 0.3879868E-01-0.402E-03
d Force =-0.4552263E+01[-0.446E+01,-0.464E+01] d Ewald =-0.4552826E+01 0.563E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.038799 1 .order -0.038396 -0.057918 -0.018875
(g-gl).g = 0.113E+00 g.g = 0.140E+00 gl.gl = 0.143E+00
g(Force) = 0.140E+00 g(Stress)= 0.000E+00 ortho = 0.117E-02
gamma = 0.78666
trial = 0.41209
opt step = 0.59499 (harmonic = 0.61131) maximal distance =0.03840488
next E = -658.686364 (d E = -0.04302)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.6972291E-03 (-0.2694143E+00)
number of electron 386.0000266 magnetization
augmentation part 19.0056837 magnetization
free energy = -0.658682830931E+03 energy without entropy= -0.658724918834E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.4070703E-02 (-0.5578822E-02)
number of electron 386.0000266 magnetization
augmentation part 19.0060266 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
0.8898
free energy = -0.658686901634E+03 energy without entropy= -0.658726222149E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4648
total energy-change (2. order) : 0.7422476E-03 (-0.2138434E-03)
number of electron 386.0000266 magnetization
augmentation part 19.0058098 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3240
1.0101 1.6379
free energy = -0.658686159387E+03 energy without entropy= -0.658723901842E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4728
total energy-change (2. order) : 0.6132734E-03 (-0.7271253E-04)
number of electron 386.0000266 magnetization
augmentation part 19.0058571 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
2.3186 0.9143 0.9143
free energy = -0.658685546113E+03 energy without entropy= -0.658721598276E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.1333879E-03 (-0.7164869E-04)
number of electron 386.0000266 magnetization
augmentation part 19.0058428 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.3375 0.9406 0.9406 0.6722
free energy = -0.658685412726E+03 energy without entropy= -0.658720256766E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) : 0.3697585E-04 (-0.3360989E-04)
number of electron 386.0000266 magnetization
augmentation part 19.0059761 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2788
2.5172 1.0531 1.0531 0.8852 0.8852
free energy = -0.658685375750E+03 energy without entropy= -0.658719769243E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) : 0.5500880E-04 (-0.2320370E-05)
number of electron 386.0000266 magnetization
augmentation part 19.0059784 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4294
2.8708 2.0323 0.9712 0.9227 0.8898 0.8898
free energy = -0.658685320741E+03 energy without entropy= -0.658719155981E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4432
total energy-change (2. order) : 0.3249647E-04 (-0.3804778E-05)
number of electron 386.0000266 magnetization
augmentation part 19.0060295 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5440
3.8306 2.2226 0.9215 0.9215 0.9983 0.9568 0.9568
free energy = -0.658685288244E+03 energy without entropy= -0.658718494997E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 49( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4528
total energy-change (2. order) : 0.2707646E-05 (-0.6034423E-05)
number of electron 386.0000266 magnetization
augmentation part 19.0060295 magnetization
free energy = -0.658685285537E+03 energy without entropy= -0.658718080181E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8426 2 -85.4408 3 -86.3908 4 -86.1270 5 -86.2895
6 -86.0394 7 -85.9577 8 -86.2880 9 -86.5268 10 -86.6598
11 -86.6588 12 -86.2681 13 -86.7947 14 -85.9754 15 -86.2205
16 -86.3491 17 -86.5588 18 -87.0326 19 -85.7398 20 -86.4653
21 -86.3415 22 -86.9595 23 -86.8568 24 -86.5059 25 -85.7367
26 -72.5138 27 -72.5543 28 -72.5939 29 -72.3507 30 -72.3468
31 -72.4790 32 -72.9246 33 -72.5948 34 -72.6899 35 -72.8237
36 -72.4228 37 -72.4400 38 -72.7322 39 -73.1147 40 -72.5035
41 -72.6750 42 -72.5159 43 -72.6210 44 -72.6076 45 -72.9417
46 -72.8585 47 -72.6536 48 -72.8708 49 -72.7040 50 -72.2382
51 -72.6942 52 -72.6096 53 -72.6756 54 -72.8446 55 -72.5138
56 -72.9911 57 -50.1460 58 -50.0985 59 -50.5986 60 -50.2497
61 -49.9257 62 -49.5871 63 -50.0767 64 -64.7208 65 -64.7179
66 -64.5305 67 -64.4269 68 -64.7899 69 -64.6427 70 -64.5042
71 -64.8424 72 -28.8127 73 -35.6102 74 -35.9298 75 -35.8885
76 -33.8899 77 -35.3575 78 -35.5112 79 -34.4428 80 -34.3682
81 -33.6611 82 -34.3922 83 -34.2105 84 -34.1599 85 -34.5590
86 -34.0414 87 -33.9629 88 -34.4413 89 -35.1703 90 -34.3013
91 -34.1184 92 -32.5964 93 -32.6013 94 -32.7309 95 -32.8466
96 -32.3344 97 -32.5437 98 -32.7945 99 -34.1122 100 -35.7168
101 -35.2520
E-fermi : 2.6672 XC(G=0): -9.1568 alpha+bet :-10.1318
Fermi energy: 2.6671557854
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -17.9171 2.00000
3 -17.8395 2.00000
4 -17.6827 2.00000
5 -17.5944 2.00000
6 -17.4788 2.00000
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19 -16.5963 2.00000
20 -16.5601 2.00000
21 -16.5005 2.00000
22 -16.4629 2.00000
23 -16.4232 2.00000
24 -16.3753 2.00000
25 -16.3601 2.00000
26 -16.2965 2.00000
27 -16.2437 2.00000
28 -16.2160 2.00000
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32 -13.8460 2.00000
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44 -9.2254 2.00000
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49 -6.9516 2.00000
50 -6.8609 2.00000
51 -6.7577 2.00000
52 -6.5335 2.00000
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54 -6.4928 2.00000
55 -6.4079 2.00000
56 -6.1255 2.00000
57 -5.9895 2.00000
58 -5.8827 2.00000
59 -5.7346 2.00000
60 -5.4918 2.00000
61 -5.4352 2.00000
62 -5.3307 2.00000
63 -5.2665 2.00000
64 -5.1144 2.00000
65 -5.0336 2.00000
66 -4.8987 2.00000
67 -4.7767 2.00000
68 -4.7357 2.00000
69 -4.6489 2.00000
70 -4.5403 2.00000
71 -4.4611 2.00000
72 -4.4490 2.00000
73 -4.3721 2.00000
74 -4.2036 2.00000
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88 -3.3526 2.00000
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90 -3.2063 2.00000
91 -3.1767 2.00000
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93 -3.0637 2.00000
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95 -2.9258 2.00000
96 -2.8652 2.00000
97 -2.7865 2.00000
98 -2.7396 2.00000
99 -2.6744 2.00000
100 -2.6429 2.00000
101 -2.5857 2.00000
102 -2.4809 2.00000
103 -2.3858 2.00000
104 -2.3636 2.00000
105 -2.3270 2.00000
106 -2.2344 2.00000
107 -2.1766 2.00000
108 -2.0928 2.00000
109 -2.0791 2.00000
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111 -1.9911 2.00000
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113 -1.8568 2.00000
114 -1.7948 2.00000
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116 -1.6733 2.00000
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118 -1.6051 2.00000
119 -1.5549 2.00000
120 -1.5188 2.00000
121 -1.4763 2.00000
122 -1.4456 2.00000
123 -1.3681 2.00000
124 -1.3296 2.00000
125 -1.2926 2.00000
126 -1.2473 2.00000
127 -1.2188 2.00000
128 -1.1579 2.00000
129 -1.1375 2.00000
130 -1.0915 2.00000
131 -1.0789 2.00000
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136 -0.8228 2.00000
137 -0.7794 2.00000
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139 -0.7018 2.00000
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141 -0.6220 2.00000
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148 -0.3772 2.00000
149 -0.3467 2.00000
150 -0.3104 2.00000
151 -0.2763 2.00000
152 -0.2498 2.00000
153 -0.2088 2.00000
154 -0.1826 2.00000
155 -0.1148 2.00000
156 -0.0955 2.00000
157 -0.0574 2.00000
158 -0.0512 2.00000
159 0.0015 2.00000
160 0.0386 2.00000
161 0.0785 2.00000
162 0.1160 2.00000
163 0.1518 2.00000
164 0.1987 2.00000
165 0.2495 2.00000
166 0.3237 2.00000
167 0.3489 2.00000
168 0.3961 2.00000
169 0.4503 2.00000
170 0.4975 2.00000
171 0.5358 2.00000
172 0.5760 2.00000
173 0.6378 2.00000
174 0.6946 2.00000
175 0.7133 2.00000
176 0.7986 2.00000
177 0.8128 2.00000
178 0.8636 2.00000
179 0.9745 2.00000
180 1.0021 2.00000
181 1.0675 2.00000
182 1.2503 2.00000
183 1.2828 2.00000
184 1.3390 2.00000
185 1.5738 2.00000
186 1.6217 2.00000
187 1.7605 2.00000
188 2.0457 2.00010
189 2.1086 2.00057
190 2.1295 2.00096
191 2.3424 2.04392
192 2.3777 2.05985
193 2.5333 1.89731
194 6.4190 -0.00000
195 6.8283 -0.00000
196 7.0344 -0.00000
197 7.1451 -0.00000
198 7.3266 -0.00000
199 7.6369 -0.00000
200 7.7645 -0.00000
201 7.8726 -0.00000
202 7.9052 -0.00000
203 7.9576 -0.00000
204 8.1125 0.00000
205 8.1776 0.00000
206 8.3137 0.00000
207 8.4036 0.00000
208 8.4346 0.00000
209 8.4869 0.00000
210 8.5481 0.00000
211 8.6262 0.00000
212 8.7283 0.00000
213 8.8190 0.00000
214 8.9196 0.00000
215 8.9533 0.00000
216 9.0010 0.00000
217 9.0627 0.00000
218 9.1282 0.00000
219 9.2024 0.00000
220 9.2822 0.00000
221 9.3438 0.00000
222 9.3548 0.00000
223 9.4136 0.00000
224 9.4557 0.00000
225 9.5083 0.00000
226 9.5740 0.00000
227 9.6339 0.00000
228 9.7892 0.00000
229 9.8138 0.00000
230 9.8378 0.00000
231 9.8686 0.00000
232 9.9272 0.00000
233 10.0256 0.00000
234 10.0391 0.00000
235 10.0973 0.00000
236 10.1603 0.00000
237 10.2701 0.00000
238 10.2811 0.00000
239 10.3407 0.00000
240 10.4001 0.00000
241 10.4523 0.00000
242 10.5382 0.00000
243 10.5658 0.00000
244 10.5775 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2781 2.00000
2 -17.9392 2.00000
3 -17.8510 2.00000
4 -17.6862 2.00000
5 -17.5629 2.00000
6 -17.4464 2.00000
7 -17.3842 2.00000
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19 -16.6025 2.00000
20 -16.5807 2.00000
21 -16.4961 2.00000
22 -16.4353 2.00000
23 -16.4266 2.00000
24 -16.3950 2.00000
25 -16.3573 2.00000
26 -16.3000 2.00000
27 -16.2394 2.00000
28 -16.2151 2.00000
29 -16.1534 2.00000
30 -16.1089 2.00000
31 -16.0055 2.00000
32 -13.8428 2.00000
33 -13.7221 2.00000
34 -13.3328 2.00000
35 -12.9982 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.707 26.102 -0.004 0.010 0.005 -0.007 0.019 0.009
26.102 36.424 -0.005 0.014 0.006 -0.010 0.026 0.012
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0.010 0.014 -0.002 4.216 -0.000 -0.004 7.859 -0.000
0.005 0.006 0.002 -0.000 4.219 0.004 -0.000 7.864
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0.019 0.026 -0.004 7.859 -0.000 -0.007 14.660 -0.000
0.009 0.012 0.004 -0.000 7.864 0.008 -0.000 14.670
total augmentation occupancy for first ion, spin component: 1
9.651 -4.706 -1.035 1.988 0.468 0.456 -0.785 -0.206
-4.706 2.490 0.760 -1.421 -0.374 -0.312 0.508 0.149
-1.035 0.760 4.543 -0.585 0.535 -1.275 0.280 -0.296
1.988 -1.421 -0.585 3.877 -0.244 0.280 -1.073 0.078
0.468 -0.374 0.535 -0.244 5.435 -0.297 0.079 -1.758
0.456 -0.312 -1.275 0.280 -0.297 0.377 -0.113 0.132
-0.785 0.508 0.280 -1.073 0.079 -0.113 0.319 -0.028
-0.206 0.149 -0.296 0.078 -1.758 0.132 -0.028 0.589
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4435.84600 -4011.56357 -3705.93665 428.60243 -212.61774 234.35102
Hartree 2466.94238 2626.68498 2922.97608 22.25424 -103.00778 72.51023
E(xc) -1666.71399 -1666.24213 -1667.15382 0.35370 -0.48307 0.67793
Local -3343.22237 -3861.96331 -4494.28334 -404.88354 307.01370 -268.56502
n-local -138.16191 -123.60987 -128.71860 16.99762 0.07034 -3.80942
augment 95.11691 91.86212 91.27446 -3.91176 -0.15559 -0.98332
Kinetic 6548.61718 6456.35991 6488.36272 -77.25401 9.40816 -31.01694
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.2032857 3.9992188 -1.0080648 -17.8413294 0.2280227 3.1644919
in kB 29.3362772 6.1094853 -1.5399901 -27.2556580 0.3483434 4.8342983
external PRESSURE = 11.3019242 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.774E+02 -.371E+02 0.900E+02 -.788E+02 0.379E+02 -.923E+02 0.131E+01 -.894E+00 0.231E+01 0.402E-03 0.220E-03 0.101E-02
0.415E+02 0.523E+02 -.215E+02 -.444E+02 -.564E+02 0.158E+02 0.270E+01 0.414E+01 0.574E+01 0.287E-03 -.111E-04 -.185E-02
0.515E+01 -.440E+02 0.121E+02 -.108E+02 0.459E+02 -.969E+01 0.548E+01 -.185E+01 -.247E+01 0.155E-02 -.135E-02 0.306E-02
0.297E+02 0.358E+02 -.599E+02 -.290E+02 -.407E+02 0.670E+02 -.732E+00 0.489E+01 -.718E+01 0.599E-03 0.262E-04 0.232E-02
-.305E+02 -.194E+02 0.242E+02 0.299E+02 0.221E+02 -.274E+02 0.736E+00 -.271E+01 0.317E+01 0.222E-03 0.109E-02 0.188E-02
0.174E+02 -.290E+02 -.718E+02 -.146E+02 0.331E+02 0.759E+02 -.271E+01 -.411E+01 -.399E+01 -.393E-03 -.161E-02 -.402E-02
0.527E+02 -.393E+02 -.141E+02 -.520E+02 0.392E+02 0.173E+02 -.700E+00 0.314E+00 -.336E+01 0.147E-02 0.321E-02 -.245E-02
-.200E+02 -.250E+02 -.338E+02 0.155E+02 0.216E+02 0.374E+02 0.465E+01 0.331E+01 -.383E+01 -.109E-02 -.872E-03 0.249E-02
-.329E+02 0.641E+02 -.101E+01 0.362E+02 -.675E+02 0.124E+01 -.327E+01 0.358E+01 0.620E-01 0.638E-03 0.618E-03 0.130E-02
-.446E+02 -.222E+01 0.734E+01 0.489E+02 -.409E+00 -.104E+02 -.428E+01 0.266E+01 0.318E+01 0.170E-02 -.102E-02 -.220E-02
0.467E+02 0.209E+02 -.114E+01 -.505E+02 -.233E+02 -.211E+01 0.399E+01 0.235E+01 0.334E+01 0.869E-03 0.191E-02 -.140E-02
0.462E+02 -.356E+02 0.338E+02 -.511E+02 0.397E+02 -.279E+02 0.491E+01 -.402E+01 -.574E+01 0.962E-03 -.146E-02 0.977E-03
0.127E+02 0.483E+02 0.279E+02 -.135E+02 -.481E+02 -.311E+02 0.814E+00 -.175E+00 0.327E+01 -.490E-03 -.311E-03 0.335E-03
0.527E+01 -.550E+02 0.321E+02 -.812E+01 0.564E+02 -.287E+02 0.273E+01 -.148E+01 -.344E+01 -.765E-03 0.104E-02 -.898E-03
-.720E+02 -.344E+02 -.282E+02 0.757E+02 0.362E+02 0.271E+02 -.368E+01 -.178E+01 0.971E+00 0.179E-03 0.110E-02 0.264E-02
0.436E+01 0.360E+02 -.320E+01 -.893E+01 -.362E+02 0.488E+01 0.463E+01 0.181E+00 -.161E+01 0.185E-03 0.646E-03 0.196E-02
0.374E+01 -.931E+02 -.268E+02 -.467E+01 0.965E+02 0.269E+02 0.927E+00 -.332E+01 -.141E+00 -.210E-03 -.108E-02 -.187E-02
0.472E+00 -.430E+02 0.275E+02 0.894E+00 0.422E+02 -.256E+02 -.138E+01 0.102E+01 -.199E+01 -.563E-03 0.819E-04 -.214E-02
0.104E+03 0.290E+02 -.128E+02 -.110E+03 -.265E+02 0.138E+02 0.631E+01 -.257E+01 -.964E+00 -.174E-03 0.402E-03 0.200E-02
-.280E+02 0.146E+02 -.121E+02 0.321E+02 -.133E+02 0.115E+02 -.394E+01 -.145E+01 0.684E+00 0.543E-03 -.891E-03 -.257E-02
-.127E+02 -.416E+02 -.133E+02 0.758E+01 0.444E+02 0.133E+02 0.514E+01 -.283E+01 0.943E-01 -.777E-03 0.597E-03 -.156E-02
0.258E+02 0.243E+02 0.148E+02 -.234E+02 -.250E+02 -.141E+02 -.256E+01 0.529E+00 -.836E+00 -.256E-03 0.602E-03 0.123E-02
-.742E+02 0.117E+02 -.189E+02 0.715E+02 -.118E+02 0.190E+02 0.272E+01 -.101E+00 -.497E-01 -.756E-03 -.285E-03 -.119E-02
-.281E+02 0.527E+02 0.480E+02 0.304E+02 -.516E+02 -.510E+02 -.205E+01 -.107E+01 0.309E+01 -.972E-03 -.110E-02 0.164E-02
-.248E+02 -.294E+02 -.710E+02 0.194E+02 0.356E+02 0.755E+02 0.544E+01 -.622E+01 -.437E+01 -.616E-03 -.150E-03 0.229E-02
-.206E+02 0.970E+02 0.521E+02 0.350E+02 -.117E+03 -.572E+02 -.143E+02 0.197E+02 0.513E+01 -.783E-04 -.130E-02 0.592E-02
0.877E+02 -.103E+03 0.812E+02 -.105E+03 0.112E+03 -.785E+02 0.173E+02 -.918E+01 -.269E+01 0.149E-03 -.714E-03 0.217E-02
-.786E+02 -.648E+02 0.480E+02 0.982E+02 0.637E+02 -.574E+02 -.195E+02 0.105E+01 0.935E+01 0.419E-02 -.498E-03 0.477E-02
0.430E+02 0.259E+02 -.481E+01 -.225E+02 -.402E+02 0.665E+01 -.204E+02 0.144E+02 -.171E+01 -.216E-03 0.369E-02 0.183E-02
0.449E+02 0.116E+03 0.934E+01 -.263E+02 -.134E+03 -.198E+02 -.187E+02 0.179E+02 0.105E+02 0.596E-03 -.274E-03 0.280E-02
0.610E+01 -.840E+02 0.151E+03 0.137E+02 0.794E+02 -.175E+03 -.198E+02 0.456E+01 0.240E+02 0.177E-02 -.225E-02 0.210E-02
0.128E+03 -.836E+02 0.104E+02 -.154E+03 0.815E+02 -.155E+02 0.252E+02 0.199E+01 0.498E+01 0.707E-03 -.326E-02 -.343E-02
-.303E+02 0.866E+02 -.549E+00 0.386E+02 -.104E+03 0.103E+02 -.826E+01 0.173E+02 -.971E+01 0.217E-02 0.230E-02 0.552E-02
0.658E+02 0.688E+02 -.186E+02 -.739E+02 -.841E+02 -.691E+00 0.812E+01 0.154E+02 0.193E+02 -.403E-03 -.394E-02 -.717E-02
0.147E+03 0.105E+03 -.897E+01 -.175E+03 -.108E+03 0.206E+02 0.279E+02 0.323E+01 -.118E+02 0.246E-02 0.222E-02 -.221E-02
0.410E+02 0.103E+02 -.294E+02 -.676E+02 -.901E+01 0.352E+02 0.265E+02 -.121E+01 -.591E+01 0.212E-02 -.159E-02 0.106E-02
-.493E+02 -.199E+02 0.221E+02 0.516E+02 0.232E+02 -.335E+02 -.233E+01 -.304E+01 0.114E+02 -.566E-03 -.921E-03 0.238E-02
-.935E+02 -.927E+02 -.460E+02 0.108E+03 0.106E+03 0.637E+02 -.143E+02 -.133E+02 -.177E+02 -.782E-03 -.706E-03 0.166E-02
-.344E+02 -.279E+01 0.111E+03 0.394E+02 -.391E+00 -.135E+03 -.508E+01 0.306E+01 0.240E+02 0.431E-03 -.184E-03 -.496E-02
-.130E+03 0.652E+02 -.672E+01 0.149E+03 -.784E+02 0.109E+02 -.191E+02 0.132E+02 -.424E+01 -.507E-03 0.303E-03 0.153E-03
-.479E+02 0.418E+01 0.130E+03 0.597E+02 -.101E+02 -.158E+03 -.118E+02 0.582E+01 0.280E+02 -.680E-03 0.974E-03 -.456E-03
-.171E+03 0.965E+00 -.707E+02 0.197E+03 0.773E+01 0.816E+02 -.252E+02 -.853E+01 -.109E+02 -.244E-03 0.471E-02 -.253E-02
0.825E+02 -.258E+02 -.237E+02 -.978E+02 0.510E+02 0.310E+02 0.152E+02 -.252E+02 -.738E+01 -.199E-02 0.988E-03 -.941E-03
-.304E+02 -.204E+01 -.607E+01 0.317E+02 -.174E+01 0.480E+01 -.127E+01 0.386E+01 0.126E+01 -.498E-03 0.109E-02 0.340E-02
-.525E+02 0.379E+00 0.135E+03 0.594E+02 -.793E+01 -.159E+03 -.691E+01 0.752E+01 0.246E+02 0.165E-03 0.617E-03 -.342E-02
0.107E+02 -.115E+03 -.881E+02 -.159E+02 0.126E+03 0.112E+03 0.520E+01 -.118E+02 -.244E+02 -.295E-03 0.462E-03 -.690E-04
-.184E+02 0.432E+01 -.310E+02 0.150E+02 0.341E+01 0.400E+02 0.324E+01 -.782E+01 -.905E+01 -.672E-03 -.845E-02 0.223E-02
0.111E+03 0.865E+02 -.439E+02 -.134E+03 -.975E+02 0.456E+02 0.224E+02 0.111E+02 -.182E+01 -.206E-03 -.677E-02 -.379E-02
0.301E+02 0.106E+03 -.993E+02 -.271E+02 -.121E+03 0.121E+03 -.297E+01 0.147E+02 -.214E+02 0.232E-02 0.323E-02 -.211E-02
-.772E+02 0.497E+02 0.524E+02 0.909E+02 -.699E+02 -.550E+02 -.137E+02 0.203E+02 0.264E+01 -.803E-04 -.106E-02 -.827E-03
0.847E+02 0.522E+02 0.125E+03 -.890E+02 -.422E+02 -.151E+03 0.429E+01 -.995E+01 0.252E+02 0.107E-02 -.614E-03 0.368E-02
-.685E+02 -.253E+02 -.852E+02 0.762E+02 0.275E+02 0.106E+03 -.764E+01 -.218E+01 -.205E+02 -.228E-02 0.571E-02 0.556E-02
-.158E+03 0.710E+01 -.256E+01 0.172E+03 -.578E+01 -.358E+00 -.140E+02 -.145E+01 0.273E+01 0.170E-02 -.430E-02 -.465E-02
-.795E+02 0.591E+02 0.229E+02 0.933E+02 -.814E+02 -.243E+02 -.138E+02 0.224E+02 0.143E+01 0.203E-02 0.189E-02 -.319E-02
-.188E+02 0.779E+02 0.375E+02 0.167E+02 -.881E+02 -.392E+02 0.215E+01 0.102E+02 0.166E+01 0.197E-02 -.222E-02 -.351E-02
-.141E+02 0.681E+02 -.550E+02 0.205E+02 -.851E+02 0.586E+02 -.636E+01 0.171E+02 -.360E+01 -.413E-03 -.136E-02 0.346E-02
-.153E+02 0.324E+02 0.939E+01 0.119E+02 -.333E+02 -.640E+01 0.353E+01 0.989E+00 -.298E+01 -.380E-03 0.136E-02 -.884E-03
-.171E+02 -.185E+02 0.179E+02 0.169E+02 0.143E+02 -.225E+02 0.263E+00 0.411E+01 0.474E+01 -.448E-03 0.386E-03 0.760E-03
0.102E+03 -.295E+02 0.181E+02 -.105E+03 0.260E+02 -.214E+02 0.295E+01 0.369E+01 0.326E+01 0.869E-03 -.717E-03 0.251E-02
0.101E+02 0.562E+01 0.133E+02 -.763E+01 -.562E+01 -.144E+02 -.239E+01 0.231E-01 0.119E+01 -.850E-03 -.879E-04 -.163E-02
-.265E+02 -.830E+01 -.479E+01 0.276E+02 0.545E+01 0.100E+01 -.105E+01 0.295E+01 0.379E+01 0.297E-04 0.560E-03 -.193E-02
-.673E+02 -.318E+02 -.115E+02 0.667E+02 0.294E+02 0.111E+02 0.545E+00 0.205E+01 0.553E+00 -.192E-02 -.656E-03 0.485E-02
-.157E+02 0.489E+02 0.254E+02 0.176E+02 -.472E+02 -.240E+02 -.186E+01 -.166E+01 -.150E+01 -.640E-03 -.717E-03 0.187E-02
-.410E+02 -.126E+02 -.521E+01 0.385E+02 0.593E+01 0.848E+01 0.238E+01 0.673E+01 -.323E+01 -.144E-02 0.266E-02 0.138E-02
0.644E+02 0.423E+02 -.287E+02 -.652E+02 -.348E+02 0.293E+02 0.735E+00 -.747E+01 -.702E+00 -.793E-03 0.410E-02 -.477E-02
0.860E+01 -.325E+02 -.224E+02 -.580E+01 0.285E+02 0.300E+02 -.275E+01 0.378E+01 -.743E+01 0.573E-02 0.872E-03 0.162E-02
0.207E+02 -.606E+02 -.416E+02 -.192E+02 0.550E+02 0.448E+02 -.162E+01 0.590E+01 -.314E+01 -.282E-03 0.105E-02 0.211E-02
-.583E+02 -.547E+00 -.653E+02 0.551E+02 0.227E+01 0.612E+02 0.329E+01 -.178E+01 0.405E+01 -.296E-02 0.862E-03 0.168E-02
0.415E+02 -.443E+02 0.399E+02 -.450E+02 0.393E+02 -.482E+02 0.362E+01 0.486E+01 0.830E+01 0.114E-02 0.263E-02 -.429E-02
0.591E+02 -.215E+02 -.639E+02 -.660E+02 0.245E+02 0.716E+02 0.691E+01 -.340E+01 -.747E+01 -.685E-03 -.220E-02 -.396E-02
0.497E+02 -.344E+02 -.998E+02 -.431E+02 0.217E+02 0.113E+03 -.658E+01 0.126E+02 -.136E+02 0.391E-02 -.240E-03 0.237E-02
0.305E+02 -.209E+02 -.303E+02 -.307E+02 0.209E+02 0.303E+02 -.287E-02 0.404E+00 0.122E+00 0.120E-02 0.684E-03 -.400E-03
-.321E+02 -.448E+02 0.728E+01 0.349E+02 0.511E+02 -.836E+01 -.278E+01 -.632E+01 0.112E+01 -.461E-04 0.318E-03 0.426E-03
0.272E+02 0.746E+02 0.390E+01 -.289E+02 -.814E+02 -.501E+01 0.172E+01 0.682E+01 0.112E+01 -.146E-03 -.948E-05 -.775E-03
-.287E+02 0.162E+02 -.511E+02 0.301E+02 -.188E+02 0.573E+02 -.148E+01 0.258E+01 -.640E+01 -.446E-03 0.279E-03 -.492E-03
-.125E+02 -.256E+02 0.287E+02 0.118E+02 0.269E+02 -.341E+02 0.713E+00 -.131E+01 0.542E+01 -.346E-03 -.180E-03 0.213E-03
0.195E+02 -.442E+02 -.581E+01 -.220E+02 0.502E+02 0.805E+01 0.244E+01 -.604E+01 -.229E+01 0.310E-03 0.306E-03 -.700E-03
0.239E+02 -.522E+02 -.290E+02 -.258E+02 0.586E+02 0.321E+02 0.176E+01 -.626E+01 -.302E+01 0.438E-03 0.949E-04 0.116E-02
-.819E+01 0.202E+02 0.398E+02 0.840E+01 -.220E+02 -.447E+02 -.215E+00 0.184E+01 0.496E+01 0.421E-04 0.531E-03 0.383E-04
0.145E+02 -.343E+02 -.274E+02 -.177E+02 0.370E+02 0.300E+02 0.318E+01 -.277E+01 -.273E+01 -.379E-03 0.250E-03 -.720E-04
0.176E+02 -.359E+02 0.381E+02 -.192E+02 0.395E+02 -.419E+02 0.152E+01 -.353E+01 0.383E+01 -.670E-04 -.110E-04 0.189E-03
0.264E+02 -.108E+02 0.268E+02 -.303E+02 0.136E+02 -.292E+02 0.404E+01 -.276E+01 0.242E+01 -.291E-03 -.527E-06 -.498E-03
-.146E+02 0.842E+00 -.375E+02 0.170E+02 -.148E+01 0.424E+02 -.236E+01 0.602E+00 -.485E+01 -.142E-04 0.209E-03 -.382E-03
-.130E+02 0.371E+02 0.560E+01 0.152E+02 -.421E+02 -.635E+01 -.217E+01 0.503E+01 0.827E+00 -.418E-03 -.144E-03 0.651E-03
-.359E+02 -.150E+02 -.291E+01 0.404E+02 0.179E+02 0.353E+01 -.451E+01 -.287E+01 -.586E+00 -.127E-03 0.198E-03 0.144E-03
-.287E+02 -.207E+02 -.109E+02 0.332E+02 0.221E+02 0.136E+02 -.446E+01 -.138E+01 -.265E+01 -.114E-03 0.884E-04 -.311E-03
0.416E+02 0.188E+01 -.301E+02 -.460E+02 -.340E+01 0.331E+02 0.446E+01 0.141E+01 -.305E+01 -.420E-03 -.422E-03 0.912E-03
0.171E+02 0.291E+02 -.167E+02 -.194E+02 -.335E+02 0.192E+02 0.239E+01 0.433E+01 -.250E+01 -.229E-03 0.330E-04 -.189E-03
0.208E+02 -.599E+02 -.127E+02 -.217E+02 0.668E+02 0.137E+02 0.842E+00 -.706E+01 -.107E+01 0.327E-04 -.838E-03 -.168E-03
-.182E+01 -.452E+02 -.315E+00 0.150E+00 0.502E+02 0.234E+00 0.170E+01 -.503E+01 0.733E-01 0.321E-04 0.427E-03 -.521E-03
0.305E+02 0.146E+02 0.286E+02 -.351E+02 -.148E+02 -.313E+02 0.461E+01 0.254E+00 0.266E+01 0.281E-04 -.264E-03 0.656E-03
0.297E+02 -.692E+01 0.535E+01 -.313E+02 0.972E+01 -.536E+01 0.168E+01 -.282E+01 0.428E-01 -.192E-04 0.379E-03 0.275E-03
0.627E+01 0.208E+01 0.114E+02 -.618E+01 -.222E+01 -.144E+02 -.745E-01 0.147E+00 0.300E+01 -.143E-03 -.132E-03 -.657E-03
-.119E+01 0.874E+01 -.701E+01 0.284E+01 -.114E+02 0.756E+01 -.167E+01 0.268E+01 -.572E+00 0.418E-03 -.243E-03 0.106E-02
0.186E+02 0.153E+02 0.499E+01 -.203E+02 -.179E+02 -.555E+01 0.175E+01 0.256E+01 0.709E+00 -.713E-04 0.280E-03 0.446E-03
-.691E+01 -.204E+02 -.218E+02 0.822E+01 0.227E+02 0.233E+02 -.134E+01 -.233E+01 -.152E+01 -.226E-03 -.269E-03 0.539E-03
0.112E+02 0.609E+01 -.242E+02 -.124E+02 -.499E+01 0.269E+02 0.126E+01 -.109E+01 -.279E+01 0.112E-03 -.862E-04 -.212E-04
0.172E+02 -.209E+02 -.171E+02 -.190E+02 0.235E+02 0.180E+02 0.174E+01 -.257E+01 -.885E+00 0.429E-04 -.195E-03 0.544E-03
-.251E+02 -.379E+02 -.170E+02 0.258E+02 0.425E+02 0.193E+02 -.741E+00 -.472E+01 -.244E+01 -.458E-03 -.185E-03 0.982E-03
0.122E+02 -.319E+02 0.492E+02 -.132E+02 0.352E+02 -.555E+02 0.102E+01 -.314E+01 0.627E+01 0.705E-03 -.316E-04 0.784E-03
-.414E+02 0.108E+02 0.383E+01 0.477E+02 -.124E+02 -.529E+01 -.645E+01 0.152E+01 0.156E+01 0.454E-03 0.606E-04 -.742E-03
-----------------------------------------------------------------------------------------------
0.442E+02 -.121E+03 -.119E+02 -.476E-12 0.242E-12 -.346E-12 -.442E+02 0.121E+03 0.119E+02 0.176E-01 0.138E-03 0.132E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.83781 6.80431 9.04550 -0.075491 -0.084000 -0.023925
7.91385 5.91561 7.19276 -0.130591 0.001677 0.006415
3.89537 4.33686 0.52327 -0.205775 0.068739 -0.035653
2.36050 7.63917 2.37230 -0.054771 -0.034046 -0.110282
7.02236 8.25515 0.31666 0.116562 -0.032437 -0.053479
5.60464 5.71775 7.16931 0.114153 0.031354 0.088140
2.38796 1.15409 4.82073 0.092351 0.176656 -0.177152
5.55628 4.33035 3.11790 0.167762 -0.084831 -0.228803
5.43420 0.96201 9.48902 -0.048166 0.114174 0.285881
0.37863 4.97405 5.33967 0.014471 0.030099 0.070663
4.45748 0.21589 6.90744 0.217981 -0.045695 0.087935
2.25068 2.29984 9.79444 0.052376 0.033656 0.104404
9.89474 1.51192 8.80169 -0.003187 0.028408 0.075523
8.59853 8.85006 4.01192 -0.128818 -0.066663 -0.041606
5.93602 1.60767 2.13074 0.028397 0.018582 -0.114547
9.92624 6.91290 0.48057 0.064674 0.020487 0.070311
8.81987 3.81496 7.34054 -0.008049 0.057752 -0.104475
6.05370 2.73846 7.20972 -0.015955 0.230784 -0.037802
1.81432 0.55322 1.94850 -0.153761 -0.064435 -0.045489
5.59038 8.10523 5.39504 0.127363 -0.131490 0.043700
0.16596 9.83957 6.28056 -0.003247 -0.038916 0.098362
5.01581 8.87206 2.56603 -0.168648 -0.164303 -0.079100
0.18969 7.25823 7.61678 -0.014133 -0.189647 0.056191
8.42660 5.82130 3.02398 0.220835 0.004388 0.049595
8.99750 1.51055 1.67855 0.073976 -0.057585 0.102477
6.38546 6.98284 9.63929 0.049877 0.047076 0.012984
3.94809 5.78032 9.94574 0.002212 0.028677 0.040783
5.21443 4.25701 1.47945 0.107556 -0.042881 0.005419
2.65722 0.43524 3.34193 0.042656 0.114827 0.129835
2.52119 0.97646 0.55029 -0.047237 0.001049 0.077479
3.66565 3.14205 9.53366 -0.070576 -0.005433 0.002316
5.18478 4.11842 7.04146 0.042253 -0.174651 -0.097175
6.20638 8.11975 1.74595 0.052576 -0.067828 0.025596
5.37265 6.53136 5.75845 -0.057882 0.036226 0.005875
4.19101 0.53115 8.49668 -0.057112 -0.084279 -0.135148
4.95352 1.33984 0.83517 -0.025896 0.087842 -0.116231
8.56789 7.42582 3.23392 -0.018658 0.205599 0.001735
6.16940 2.27022 8.75962 -0.071186 -0.066528 0.000419
5.44623 1.46003 6.38073 -0.120516 -0.117330 -0.050675
0.49844 6.71427 9.13803 -0.009593 -0.021817 -0.066212
1.34797 1.75843 8.53091 -0.005998 -0.063253 -0.080479
0.91443 8.69816 7.29590 0.012049 0.169592 -0.051760
8.68839 7.33992 7.60100 -0.057526 -0.019484 -0.060475
1.10806 7.19853 1.40060 0.022757 0.077529 -0.007409
7.54824 3.02526 6.59727 -0.035272 -0.037406 0.073422
9.19590 3.01390 8.71740 -0.004157 -0.078919 -0.041037
6.89433 5.27613 3.29649 -0.175128 -0.092288 -0.037421
4.68996 8.19703 4.02856 -0.001936 0.108180 -0.162399
5.10587 8.86925 6.78892 -0.005645 0.074676 0.086579
9.86916 8.79691 5.08320 0.035356 0.088085 -0.005884
3.58132 8.63029 1.75282 0.013614 0.106574 0.069425
5.68848 0.16001 2.88813 0.009798 0.070138 0.083389
0.60696 6.17977 6.45847 -0.011849 -0.126070 -0.185222
10.08840 3.68080 6.28019 -0.036292 0.002838 -0.057246
9.42256 5.15676 4.14584 0.054515 0.059354 -0.051699
9.66577 0.97238 0.20765 0.013392 0.087415 -0.027554
6.70941 9.80050 9.50333 0.063278 0.013366 0.006223
8.84833 0.32678 3.12163 0.048548 -0.007399 0.125482
1.37542 3.68165 0.50509 -0.029302 0.124956 -0.004812
9.13084 0.40567 7.50338 0.061478 0.021790 0.139013
7.17923 8.96484 5.18555 0.074055 0.103583 -0.008823
7.41731 2.32466 1.29524 -0.028479 -0.263794 0.125594
8.91534 5.52046 1.23795 -0.024665 0.051115 -0.107896
8.75664 8.18278 0.39436 -0.074456 0.019761 0.038389
3.19720 0.06332 5.84797 -0.126888 0.023113 -0.092842
1.78327 4.73735 4.45632 0.052567 -0.195441 0.153562
4.20705 4.81078 4.00734 -0.181193 0.278673 0.125554
5.75909 2.66799 3.47397 0.072646 -0.058540 -0.080596
0.78461 1.06141 5.42370 0.125132 -0.087267 0.039447
3.18140 2.66494 4.78736 0.032128 -0.401897 0.188768
2.41921 4.21054 1.39150 0.072506 -0.137347 -0.086526
3.05112 4.03116 4.42986 -0.130905 0.401180 0.086587
9.15801 9.11033 0.21966 -0.004213 0.007307 0.036917
2.94712 9.24777 5.68700 -0.040358 -0.014662 -0.000159
5.96366 2.29805 4.40543 -0.061130 0.020400 -0.173286
7.27298 2.55191 0.23639 0.031455 -0.055346 0.099850
0.41985 1.95692 5.77766 -0.015375 0.021962 -0.053049
2.16301 5.09774 1.81716 -0.129971 0.048604 0.059927
6.75937 9.42405 8.46517 -0.005690 0.039093 0.083506
8.12873 0.94582 3.70836 -0.009432 -0.030368 -0.127529
1.06922 4.40457 9.88556 -0.089514 0.015623 0.026159
8.32061 0.96904 7.02213 0.082404 0.014887 -0.006201
7.64876 8.84609 6.17145 -0.005032 -0.038872 0.051338
9.34908 4.53092 1.09053 0.015358 0.011717 0.076584
7.62818 0.22625 9.63144 0.001437 0.012214 0.035202
9.77991 0.59846 3.65291 0.101907 0.027973 -0.008303
0.49275 3.40913 1.08794 0.057122 -0.111446 -0.050739
8.66520 9.71287 8.00486 0.045115 -0.052134 0.031760
4.08124 5.81625 4.14058 0.009889 -0.224085 -0.000231
6.81261 10.00513 5.17528 0.039131 0.010720 -0.008339
7.95657 5.49056 0.68813 0.027247 0.053791 -0.060988
4.09943 8.08567 9.03541 0.026493 -0.018004 0.037690
7.99206 5.84912 5.70657 0.012003 0.005958 0.016539
3.07789 6.37644 2.61375 -0.022573 0.024329 -0.025716
1.08744 9.45616 1.68357 0.009791 -0.020665 0.153174
9.68810 2.64892 2.34396 -0.034138 0.032743 -0.091525
1.79924 8.14868 3.64390 0.051227 0.020283 -0.088173
0.90385 1.64732 2.28310 -0.017733 0.015376 -0.026182
7.56319 3.28243 1.81023 -0.036181 -0.053517 -0.159143
1.63677 5.20184 3.56371 0.117299 0.189843 -0.039332
4.15620 2.41462 4.55719 -0.089451 -0.029799 0.094609
-----------------------------------------------------------------------------------
total drift: 0.005827 0.007821 -0.004622
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.6852855368 eV
energy without entropy= -658.7180801814 energy(sigma->0) = -658.69621708
d Force = 0.4256766E-02[ 0.136E-03, 0.838E-02] d Energy = 0.3145208E-02 0.111E-02
d Force =-0.1962158E+01[-0.194E+01,-0.198E+01] d Ewald =-0.1962198E+01 0.391E-04
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.1369359E-01 (-0.1626104E+01)
number of electron 386.0000279 magnetization
augmentation part 19.0120263 magnetization
free energy = -0.658698981838E+03 energy without entropy= -0.658733415943E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.2782458E-01 (-0.3290197E-01)
number of electron 386.0000279 magnetization
augmentation part 19.0127920 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8663
0.8663
free energy = -0.658726806420E+03 energy without entropy= -0.658762304405E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.2438445E-02 (-0.6853604E-03)
number of electron 386.0000279 magnetization
augmentation part 19.0107213 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4445
1.0046 1.8843
free energy = -0.658724367975E+03 energy without entropy= -0.658760551554E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.1087004E-02 (-0.5571041E-03)
number of electron 386.0000279 magnetization
augmentation part 19.0099918 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3052
2.1297 0.8930 0.8930
free energy = -0.658723280971E+03 energy without entropy= -0.658760388517E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) :-0.6209834E-04 (-0.1602350E-03)
number of electron 386.0000279 magnetization
augmentation part 19.0101686 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2164
2.2613 0.9170 0.9170 0.7703
free energy = -0.658723343069E+03 energy without entropy= -0.658760737072E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.2779378E-04 (-0.4073447E-04)
number of electron 386.0000279 magnetization
augmentation part 19.0101475 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2401
2.3304 1.0308 1.0308 0.9044 0.9044
free energy = -0.658723315275E+03 energy without entropy= -0.658760802901E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) : 0.1709181E-04 (-0.2867898E-05)
number of electron 386.0000279 magnetization
augmentation part 19.0102218 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
2.5775 1.7618 1.1286 0.8071 0.9180 0.9180
free energy = -0.658723298184E+03 energy without entropy= -0.658760939815E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3648
total energy-change (2. order) : 0.1293063E-04 (-0.2314234E-05)
number of electron 386.0000279 magnetization
augmentation part 19.0102747 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3251
2.6542 1.7407 1.2840 0.9167 0.9167 0.8817 0.8817
free energy = -0.658723285253E+03 energy without entropy= -0.658761165641E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 50( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) : 0.2612906E-05 (-0.1862716E-05)
number of electron 386.0000279 magnetization
augmentation part 19.0102747 magnetization
free energy = -0.658723282640E+03 energy without entropy= -0.658761325544E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8620 2 -85.4621 3 -86.4069 4 -86.1315 5 -86.2897
6 -86.0700 7 -85.9027 8 -86.2832 9 -86.5345 10 -86.6870
11 -86.6257 12 -86.2773 13 -86.7643 14 -85.9591 15 -86.2100
16 -86.3684 17 -86.5718 18 -87.0155 19 -85.7454 20 -86.4610
21 -86.3129 22 -86.9336 23 -86.8668 24 -86.5441 25 -85.7344
26 -72.5432 27 -72.5696 28 -72.6027 29 -72.3279 30 -72.3583
31 -72.4899 32 -72.9411 33 -72.5880 34 -72.7071 35 -72.8121
36 -72.4370 37 -72.4565 38 -72.7043 39 -73.0993 40 -72.5096
41 -72.6607 42 -72.5072 43 -72.6254 44 -72.6411 45 -72.9416
46 -72.8497 47 -72.6537 48 -72.8329 49 -72.6828 50 -72.2187
51 -72.7007 52 -72.5800 53 -72.7080 54 -72.8693 55 -72.5510
56 -72.9834 57 -50.1515 58 -50.0783 59 -50.6192 60 -50.2244
61 -49.9185 62 -49.5675 63 -50.1049 64 -64.7249 65 -64.6574
66 -64.5755 67 -64.4017 68 -64.7797 69 -64.5933 70 -64.4666
71 -64.8929 72 -28.8069 73 -35.6070 74 -35.8788 75 -35.9057
76 -33.8937 77 -35.3199 78 -35.5134 79 -34.4414 80 -34.3628
81 -33.6781 82 -34.3705 83 -34.2088 84 -34.1771 85 -34.5408
86 -34.0315 87 -33.9798 88 -34.4253 89 -35.2316 90 -34.3096
91 -34.1418 92 -32.5881 93 -32.6211 94 -32.7177 95 -32.8926
96 -32.3478 97 -32.5408 98 -32.8337 99 -34.1204 100 -35.7042
101 -35.2739
E-fermi : 2.6290 XC(G=0): -9.1560 alpha+bet :-10.1318
Fermi energy: 2.6289724826
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -18.2781 2.00000
2 -17.9050 2.00000
3 -17.8433 2.00000
4 -17.6880 2.00000
5 -17.5975 2.00000
6 -17.4736 2.00000
7 -17.3956 2.00000
8 -17.3315 2.00000
9 -17.1659 2.00000
10 -17.1490 2.00000
11 -17.0423 2.00000
12 -16.9781 2.00000
13 -16.9008 2.00000
14 -16.8595 2.00000
15 -16.7878 2.00000
16 -16.7319 2.00000
17 -16.7196 2.00000
18 -16.6441 2.00000
19 -16.5913 2.00000
20 -16.5660 2.00000
21 -16.4846 2.00000
22 -16.4641 2.00000
23 -16.4262 2.00000
24 -16.3836 2.00000
25 -16.3646 2.00000
26 -16.3132 2.00000
27 -16.2519 2.00000
28 -16.2376 2.00000
29 -16.1774 2.00000
30 -16.0931 2.00000
31 -16.0085 2.00000
32 -13.8650 2.00000
33 -13.7246 2.00000
34 -13.2972 2.00000
35 -12.9940 2.00000
36 -12.8293 2.00000
37 -12.4906 2.00000
38 -12.4268 2.00000
39 -12.2024 2.00000
40 -9.9947 2.00000
41 -9.8954 2.00000
42 -9.5933 2.00000
43 -9.4566 2.00000
44 -9.2245 2.00000
45 -8.9159 2.00000
46 -8.3593 2.00000
47 -7.4650 2.00000
48 -7.3330 2.00000
49 -6.9548 2.00000
50 -6.8702 2.00000
51 -6.7542 2.00000
52 -6.5486 2.00000
53 -6.5139 2.00000
54 -6.4953 2.00000
55 -6.4075 2.00000
56 -6.1304 2.00000
57 -5.9967 2.00000
58 -5.8861 2.00000
59 -5.7232 2.00000
60 -5.4900 2.00000
61 -5.4333 2.00000
62 -5.3352 2.00000
63 -5.2771 2.00000
64 -5.1175 2.00000
65 -5.0391 2.00000
66 -4.9001 2.00000
67 -4.7735 2.00000
68 -4.7475 2.00000
69 -4.6524 2.00000
70 -4.5293 2.00000
71 -4.4598 2.00000
72 -4.4463 2.00000
73 -4.3747 2.00000
74 -4.2051 2.00000
75 -4.1253 2.00000
76 -4.0741 2.00000
77 -4.0042 2.00000
78 -3.9391 2.00000
79 -3.8550 2.00000
80 -3.8464 2.00000
81 -3.7736 2.00000
82 -3.6980 2.00000
83 -3.6581 2.00000
84 -3.5800 2.00000
85 -3.5200 2.00000
86 -3.4464 2.00000
87 -3.3973 2.00000
88 -3.3570 2.00000
89 -3.3038 2.00000
90 -3.2122 2.00000
91 -3.1831 2.00000
92 -3.1176 2.00000
93 -3.0668 2.00000
94 -3.0150 2.00000
95 -2.9254 2.00000
96 -2.8672 2.00000
97 -2.7781 2.00000
98 -2.7402 2.00000
99 -2.6671 2.00000
100 -2.6459 2.00000
101 -2.5895 2.00000
102 -2.4820 2.00000
103 -2.3842 2.00000
104 -2.3626 2.00000
105 -2.3215 2.00000
106 -2.2275 2.00000
107 -2.1675 2.00000
108 -2.0956 2.00000
109 -2.0773 2.00000
110 -2.0346 2.00000
111 -1.9856 2.00000
112 -1.9433 2.00000
113 -1.8569 2.00000
114 -1.7875 2.00000
115 -1.7543 2.00000
116 -1.6749 2.00000
117 -1.6341 2.00000
118 -1.6110 2.00000
119 -1.5592 2.00000
120 -1.5194 2.00000
121 -1.4805 2.00000
122 -1.4471 2.00000
123 -1.3743 2.00000
124 -1.3252 2.00000
125 -1.2952 2.00000
126 -1.2482 2.00000
127 -1.2228 2.00000
128 -1.1589 2.00000
129 -1.1402 2.00000
130 -1.0912 2.00000
131 -1.0869 2.00000
132 -1.0155 2.00000
133 -0.9509 2.00000
134 -0.9211 2.00000
135 -0.8619 2.00000
136 -0.8254 2.00000
137 -0.7792 2.00000
138 -0.7592 2.00000
139 -0.7016 2.00000
140 -0.6812 2.00000
141 -0.6190 2.00000
142 -0.6085 2.00000
143 -0.5570 2.00000
144 -0.5298 2.00000
145 -0.4656 2.00000
146 -0.4332 2.00000
147 -0.4101 2.00000
148 -0.3758 2.00000
149 -0.3439 2.00000
150 -0.3167 2.00000
151 -0.2713 2.00000
152 -0.2441 2.00000
153 -0.2131 2.00000
154 -0.1818 2.00000
155 -0.1229 2.00000
156 -0.0967 2.00000
157 -0.0557 2.00000
158 -0.0525 2.00000
159 0.0017 2.00000
160 0.0382 2.00000
161 0.0817 2.00000
162 0.1195 2.00000
163 0.1406 2.00000
164 0.2018 2.00000
165 0.2413 2.00000
166 0.3156 2.00000
167 0.3532 2.00000
168 0.3897 2.00000
169 0.4450 2.00000
170 0.4932 2.00000
171 0.5346 2.00000
172 0.5792 2.00000
173 0.6411 2.00000
174 0.6944 2.00000
175 0.7250 2.00000
176 0.7930 2.00000
177 0.8176 2.00000
178 0.8684 2.00000
179 0.9689 2.00000
180 1.0029 2.00000
181 1.0669 2.00000
182 1.2554 2.00000
183 1.2865 2.00000
184 1.3487 2.00000
185 1.5676 2.00000
186 1.6199 2.00000
187 1.7597 2.00000
188 2.0303 2.00019
189 2.0956 2.00106
190 2.1756 2.00616
191 2.3153 2.04905
192 2.3917 2.07043
193 2.5007 1.87538
194 6.3949 -0.00000
195 6.8117 -0.00000
196 7.0253 -0.00000
197 7.1458 -0.00000
198 7.3213 -0.00000
199 7.6236 -0.00000
200 7.7620 -0.00000
201 7.8749 -0.00000
202 7.9038 -0.00000
203 7.9605 0.00000
204 8.1178 0.00000
205 8.1851 0.00000
206 8.3175 0.00000
207 8.4105 0.00000
208 8.4401 0.00000
209 8.4840 0.00000
210 8.5519 0.00000
211 8.6193 0.00000
212 8.7338 0.00000
213 8.8359 0.00000
214 8.9246 0.00000
215 8.9538 0.00000
216 9.0063 0.00000
217 9.0641 0.00000
218 9.1314 0.00000
219 9.1970 0.00000
220 9.2886 0.00000
221 9.3447 0.00000
222 9.3560 0.00000
223 9.4169 0.00000
224 9.4530 0.00000
225 9.5058 0.00000
226 9.5775 0.00000
227 9.6312 0.00000
228 9.7899 0.00000
229 9.8178 0.00000
230 9.8533 0.00000
231 9.8757 0.00000
232 9.9323 0.00000
233 10.0272 0.00000
234 10.0391 0.00000
235 10.1018 0.00000
236 10.1623 0.00000
237 10.2713 0.00000
238 10.2808 0.00000
239 10.3436 0.00000
240 10.3877 0.00000
241 10.4499 0.00000
242 10.5390 0.00000
243 10.5632 0.00000
244 10.5783 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2691 2.00000
2 -17.9345 2.00000
3 -17.8451 2.00000
4 -17.6938 2.00000
5 -17.5648 2.00000
6 -17.4477 2.00000
7 -17.3872 2.00000
8 -17.3256 2.00000
9 -17.2463 2.00000
10 -17.1409 2.00000
11 -17.0175 2.00000
12 -16.9624 2.00000
13 -16.9175 2.00000
14 -16.8573 2.00000
15 -16.7841 2.00000
16 -16.7728 2.00000
17 -16.6840 2.00000
18 -16.6228 2.00000
19 -16.5968 2.00000
20 -16.5871 2.00000
21 -16.4840 2.00000
22 -16.4338 2.00000
23 -16.4303 2.00000
24 -16.4004 2.00000
25 -16.3643 2.00000
26 -16.3163 2.00000
27 -16.2481 2.00000
28 -16.2367 2.00000
29 -16.1669 2.00000
30 -16.1101 2.00000
31 -16.0037 2.00000
32 -13.8635 2.00000
33 -13.7200 2.00000
34 -13.2933 2.00000
35 -13.0032 2.00000
36 -12.8305 2.00000
37 -12.4902 2.00000
38 -12.4220 2.00000
39 -12.2122 2.00000
40 -9.9974 2.00000
41 -9.8953 2.00000
42 -9.5916 2.00000
43 -9.4558 2.00000
44 -9.2249 2.00000
45 -8.9189 2.00000
46 -8.3424 2.00000
47 -7.4320 2.00000
48 -7.2633 2.00000
49 -7.0796 2.00000
50 -6.8483 2.00000
51 -6.7295 2.00000
52 -6.6192 2.00000
53 -6.4775 2.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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total augmentation occupancy for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4430.61914 -4014.55067 -3702.97046 426.26569 -215.11834 240.15694
Hartree 2471.05197 2622.49856 2928.06840 20.92679 -104.50131 75.48935
E(xc) -1666.80572 -1666.33511 -1667.27030 0.33259 -0.50818 0.68224
Local -3352.38369 -3853.76671 -4503.51338 -401.47960 310.52198 -277.37095
n-local -138.32176 -123.63360 -128.76297 17.19882 0.17095 -3.68810
augment 95.13595 91.86341 91.31568 -3.91981 -0.14021 -0.99275
Kinetic 6548.69294 6456.03677 6490.01550 -76.94130 10.41230 -31.11259
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.2216299 4.5837300 -0.6464607 -17.6168318 0.8372027 3.1641322
in kB 29.3643012 7.0024254 -0.9875784 -26.9126998 1.2789692 4.8337488
external PRESSURE = 11.7930494 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.145E+02 -.344E+02 -.275E+02 -.177E+02 0.372E+02 0.301E+02 0.319E+01 -.279E+01 -.273E+01 -.377E-03 0.339E-03 -.175E-03
0.177E+02 -.358E+02 0.381E+02 -.193E+02 0.393E+02 -.419E+02 0.154E+01 -.348E+01 0.385E+01 0.135E-03 0.685E-03 0.449E-04
0.264E+02 -.107E+02 0.269E+02 -.304E+02 0.135E+02 -.293E+02 0.403E+01 -.275E+01 0.242E+01 -.334E-03 0.395E-03 0.364E-03
-.147E+02 0.973E+00 -.376E+02 0.170E+02 -.162E+01 0.425E+02 -.237E+01 0.626E+00 -.485E+01 -.146E-03 -.107E-02 0.316E-03
-.129E+02 0.371E+02 0.537E+01 0.151E+02 -.421E+02 -.609E+01 -.216E+01 0.503E+01 0.799E+00 0.133E-03 0.784E-03 -.173E-03
-.357E+02 -.148E+02 -.306E+01 0.402E+02 0.176E+02 0.369E+01 -.449E+01 -.285E+01 -.618E+00 -.138E-03 -.272E-03 0.595E-04
-.289E+02 -.206E+02 -.110E+02 0.335E+02 0.220E+02 0.136E+02 -.448E+01 -.136E+01 -.264E+01 -.233E-03 -.120E-03 -.628E-03
0.416E+02 0.179E+01 -.301E+02 -.461E+02 -.332E+01 0.331E+02 0.447E+01 0.143E+01 -.303E+01 0.299E-03 0.111E-02 -.318E-03
0.171E+02 0.292E+02 -.166E+02 -.195E+02 -.336E+02 0.191E+02 0.239E+01 0.433E+01 -.248E+01 -.254E-03 -.786E-03 0.397E-03
0.209E+02 -.608E+02 -.129E+02 -.217E+02 0.681E+02 0.140E+02 0.857E+00 -.723E+01 -.111E+01 -.378E-04 -.130E-03 -.293E-04
-.173E+01 -.453E+02 -.369E+00 0.345E-01 0.504E+02 0.294E+00 0.171E+01 -.505E+01 0.704E-01 -.649E-04 -.377E-03 0.424E-04
0.304E+02 0.146E+02 0.287E+02 -.350E+02 -.148E+02 -.314E+02 0.458E+01 0.252E+00 0.269E+01 0.462E-04 0.796E-04 -.163E-03
0.297E+02 -.692E+01 0.534E+01 -.314E+02 0.969E+01 -.535E+01 0.169E+01 -.281E+01 0.272E-01 0.864E-04 -.136E-02 0.305E-03
0.635E+01 0.211E+01 0.114E+02 -.627E+01 -.225E+01 -.144E+02 -.907E-01 0.146E+00 0.300E+01 -.174E-03 -.263E-03 0.306E-03
-.117E+01 0.890E+01 -.707E+01 0.280E+01 -.115E+02 0.760E+01 -.168E+01 0.265E+01 -.575E+00 0.519E-04 -.646E-03 -.333E-03
0.189E+02 0.154E+02 0.492E+01 -.207E+02 -.181E+02 -.549E+01 0.174E+01 0.259E+01 0.680E+00 0.962E-04 -.805E-03 -.377E-03
-.692E+01 -.205E+02 -.219E+02 0.823E+01 0.229E+02 0.233E+02 -.133E+01 -.233E+01 -.156E+01 0.102E-03 0.119E-02 -.334E-03
0.112E+02 0.623E+01 -.243E+02 -.124E+02 -.513E+01 0.270E+02 0.126E+01 -.108E+01 -.280E+01 0.461E-04 -.128E-02 -.402E-03
0.171E+02 -.209E+02 -.172E+02 -.189E+02 0.235E+02 0.180E+02 0.174E+01 -.257E+01 -.880E+00 0.184E-03 0.816E-03 -.640E-03
-.247E+02 -.389E+02 -.162E+02 0.254E+02 0.437E+02 0.184E+02 -.714E+00 -.481E+01 -.232E+01 -.118E-03 0.122E-02 -.206E-03
0.109E+02 -.342E+02 0.478E+02 -.116E+02 0.377E+02 -.537E+02 0.823E+00 -.336E+01 0.609E+01 0.131E-03 0.170E-03 -.253E-03
-.423E+02 0.103E+02 0.360E+01 0.489E+02 -.118E+02 -.502E+01 -.658E+01 0.154E+01 0.148E+01 0.177E-03 0.131E-02 -.277E-03
-----------------------------------------------------------------------------------------------
0.432E+02 -.119E+03 -.137E+02 -.661E-12 -.782E-13 0.584E-12 -.432E+02 0.119E+03 0.137E+02 0.266E-02 0.262E-02 -.117E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84127 6.80005 9.04190 -0.171155 -0.046976 0.051542
7.90903 5.91525 7.19185 -0.029826 -0.012549 0.013122
3.88902 4.33751 0.52620 -0.046607 0.034147 -0.068432
2.36152 7.64463 2.36678 0.033859 -0.049762 -0.021194
7.02259 8.25332 0.31403 0.155214 0.008032 0.033864
5.60417 5.71522 7.16734 0.046263 -0.016395 0.001708
2.39085 1.15263 4.82311 0.056383 0.090603 -0.095695
5.55805 4.33052 3.11584 -0.078703 -0.084718 -0.010689
5.43412 0.96212 9.49342 -0.056513 0.117199 0.129938
0.37384 4.97135 5.33998 0.025702 0.002257 0.036394
4.45761 0.21350 6.91183 0.100048 -0.063392 -0.026602
2.25232 2.29815 9.79281 -0.030186 0.024729 0.088078
9.89629 1.50995 8.80425 0.020526 0.054123 0.010012
8.59575 8.85227 4.01120 -0.076602 0.068251 0.006676
5.93824 1.61186 2.12510 0.063448 -0.078334 -0.012453
9.92793 6.91171 0.48214 0.066352 0.033072 0.018374
8.81827 3.81253 7.34013 -0.066162 0.027493 -0.066829
6.04988 2.73896 7.20568 -0.007718 0.101455 0.094287
1.81409 0.55450 1.95085 -0.051627 -0.049216 0.055083
5.59122 8.10628 5.39509 0.072750 0.001341 -0.012716
0.16596 9.83847 6.28089 0.010171 0.017449 0.117206
5.01673 8.87337 2.55840 -0.133091 -0.147264 0.039139
0.18997 7.25563 7.61347 -0.038639 -0.141096 0.116049
8.42539 5.82615 3.02519 0.053611 0.040013 0.050606
9.00222 1.51601 1.68349 0.044267 -0.121252 0.048470
6.38989 6.98792 9.62825 0.030514 -0.038780 -0.014163
3.95099 5.77951 9.94909 0.027169 0.069028 0.011234
5.20826 4.25333 1.48448 0.069565 -0.045351 -0.135893
2.66186 0.44075 3.34352 -0.010391 0.109248 0.015346
2.51953 0.97686 0.55363 -0.030454 0.023261 0.018965
3.66312 3.14515 9.53259 -0.054490 -0.008796 0.010434
5.18149 4.11484 7.03359 0.022241 -0.020682 -0.084905
6.20083 8.11083 1.74044 0.089616 -0.084762 -0.015833
5.36919 6.53541 5.75902 -0.053086 -0.058938 0.034432
4.18862 0.52683 8.49905 0.029442 -0.041075 0.002446
4.95044 1.34713 0.83532 -0.061485 0.088988 -0.128143
8.56731 7.43353 3.23141 -0.025974 0.003277 -0.050691
6.16846 2.26910 8.75754 -0.112681 -0.068354 -0.028753
5.44011 1.45936 6.38267 -0.078250 -0.115187 -0.076961
0.49702 6.71338 9.13689 -0.005611 -0.033067 -0.066082
1.34894 1.75511 8.52876 0.035407 -0.034982 -0.027927
0.91333 8.69658 7.29504 0.016028 0.121256 -0.044015
8.68871 7.33767 7.59787 -0.083769 -0.030039 -0.053076
1.11126 7.19798 1.40068 -0.058959 0.045246 -0.086603
7.54420 3.02302 6.59845 0.053821 -0.000214 0.037415
9.19417 3.00892 8.71616 -0.008085 0.004067 -0.066892
6.88264 5.28920 3.29433 0.066985 -0.030897 -0.043836
4.69153 8.21066 4.02667 0.021527 0.029299 -0.091895
5.10480 8.86741 6.79249 0.053999 0.033230 0.055746
9.86885 8.80125 5.08049 0.009818 0.036892 -0.010339
3.58157 8.63674 1.75081 -0.029515 0.096375 0.011562
5.69596 0.15764 2.87919 0.040331 0.182645 0.021407
0.60412 6.17938 6.45305 0.020647 -0.134355 -0.176192
10.08505 3.67779 6.27864 -0.034248 0.019420 -0.059382
9.41714 5.16153 4.14913 0.032937 0.060081 -0.080694
9.66708 0.97815 0.20807 0.025923 0.048888 0.100747
6.71377 9.80235 9.51065 0.060359 0.083206 -0.029182
8.84768 0.32876 3.12076 0.068708 -0.043209 0.112086
1.37321 3.68162 0.50279 -0.056652 0.007100 -0.072357
9.13402 0.40692 7.50798 0.029578 -0.036008 0.060760
7.17998 8.96849 5.18662 0.049048 0.022265 0.002426
7.42156 2.32024 1.28840 -0.058472 -0.240523 0.092378
8.91420 5.52231 1.23984 -0.015187 0.004339 -0.111771
8.75719 8.18004 0.39716 -0.053470 0.053805 0.022460
3.19672 0.05972 5.84981 -0.050887 -0.012095 -0.035831
1.77499 4.72191 4.45304 -0.003503 -0.052465 0.022732
4.20031 4.81218 4.00740 -0.062472 -0.149134 0.038706
5.76825 2.66750 3.47094 0.043472 0.033166 -0.155493
0.78815 1.05811 5.42715 0.094666 0.001526 0.014327
3.18680 2.65793 4.79994 -0.105959 -0.006036 0.170874
2.41447 4.20694 1.39111 -0.031046 0.044193 -0.029671
3.04546 4.02956 4.43550 0.085351 0.116673 0.074966
9.16130 9.10793 0.22659 -0.029197 -0.011260 0.038850
2.95530 9.24255 5.68542 -0.052680 0.001573 -0.008242
5.96728 2.29066 4.39792 -0.043227 0.004186 -0.075518
7.27760 2.53694 0.22920 0.034555 -0.078711 0.021838
0.41991 1.95537 5.77508 -0.001760 -0.024845 -0.058085
2.15350 5.09792 1.81163 -0.089069 -0.029700 0.061923
6.76406 9.42986 8.47017 0.004678 0.053303 0.102985
8.12988 0.95047 3.70491 -0.017452 -0.019569 -0.100290
1.06287 4.39839 9.87809 -0.053248 0.037832 0.062887
8.32440 0.97093 7.02517 0.088355 0.004353 0.008960
7.64974 8.84548 6.17123 0.007089 -0.027235 0.067040
9.34510 4.53016 1.09730 0.020485 0.028562 0.075363
7.63410 0.22790 9.64557 -0.062976 -0.016031 0.012238
9.78167 0.59679 3.64876 0.096939 0.030455 0.020459
0.48997 3.40672 1.08289 0.044168 -0.107953 -0.033474
8.66744 9.71293 8.00635 0.037171 -0.051165 0.036867
4.07591 5.81001 4.14119 -0.015618 0.091115 0.036249
6.81376 10.00699 5.17725 0.018831 0.058464 -0.004557
7.95881 5.49309 0.68310 0.033067 0.058207 -0.034363
4.09601 8.07887 9.03756 0.045402 -0.031360 0.021347
7.99319 5.84853 5.70646 -0.006544 0.002934 0.012800
3.08649 6.38400 2.61265 -0.055332 0.033835 -0.041405
1.09921 9.45339 1.69914 -0.057317 -0.077778 0.108024
9.68213 2.65075 2.36297 -0.007938 0.070583 -0.103292
1.79959 8.15027 3.63895 0.049055 0.025167 -0.072250
0.89921 1.64460 2.27996 -0.036196 0.034824 -0.011964
7.56085 3.28949 1.77848 -0.036369 -0.006259 -0.073601
1.65348 5.22634 3.57384 0.122590 0.118597 0.114996
4.16142 2.41058 4.58568 0.008272 -0.033863 0.063411
-----------------------------------------------------------------------------------
total drift: 0.007948 0.006801 -0.002510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.7232826401 eV
energy without entropy= -658.7613255444 energy(sigma->0) = -658.73596361
d Force = 0.3803472E-01[ 0.215E-01, 0.545E-01] d Energy = 0.3799710E-01 0.376E-04
d Force =-0.5206366E+01[-0.507E+01,-0.535E+01] d Ewald =-0.5205978E+01-0.389E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.037997 1 .order -0.038035 -0.054545 -0.021524
(g-gl).g = 0.133E+00 g.g = 0.126E+00 gl.gl = 0.140E+00
g(Force) = 0.126E+00 g(Stress)= 0.000E+00 ortho = 0.744E-03
gamma = 0.95261
trial = 0.43138
opt step = 0.71258 (harmonic = 0.71258) maximal distance =0.04706724
next E = -658.730335 (d E = -0.04505)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) : 0.3416547E-02 (-0.6914942E+00)
number of electron 386.0000268 magnetization
augmentation part 19.0133996 magnetization
free energy = -0.658719868706E+03 energy without entropy= -0.658758641989E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.1183215E-01 (-0.1394515E-01)
number of electron 386.0000268 magnetization
augmentation part 19.0135082 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8679
0.8679
free energy = -0.658731700860E+03 energy without entropy= -0.658770833043E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.1053426E-02 (-0.2803707E-03)
number of electron 386.0000268 magnetization
augmentation part 19.0126659 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4638
1.0001 1.9275
free energy = -0.658730647434E+03 energy without entropy= -0.658770289536E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4624
total energy-change (2. order) : 0.4949294E-03 (-0.2422868E-03)
number of electron 386.0000268 magnetization
augmentation part 19.0124894 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3003
2.1300 0.8854 0.8854
free energy = -0.658730152505E+03 energy without entropy= -0.658770909873E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.1785047E-04 (-0.7879854E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0125459 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1989
2.2541 0.8821 0.8821 0.7773
free energy = -0.658730170355E+03 energy without entropy= -0.658771346624E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4616
total energy-change (2. order) : 0.2622738E-04 (-0.1702909E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0125530 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2387
2.3277 1.0571 1.0571 0.8757 0.8757
free energy = -0.658730144128E+03 energy without entropy= -0.658771578707E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3608
total energy-change (2. order) : 0.2811754E-04 (-0.6367242E-06)
number of electron 386.0000268 magnetization
augmentation part 19.0125687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
2.6387 1.8463 1.1162 0.8319 0.8791 0.8791
free energy = -0.658730116010E+03 energy without entropy= -0.658772016993E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4288
total energy-change (2. order) : 0.3600377E-04 (-0.1764945E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0125891 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1937
2.6485 1.8532 1.1185 0.8307 0.8793 0.8793 0.1461
free energy = -0.658730080006E+03 energy without entropy= -0.658772775009E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5008
total energy-change (2. order) : 0.3008277E-04 (-0.4354428E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0125549 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2800
2.6414 1.9205 1.0778 0.8450 0.8741 0.8741 1.0035 1.0035
free energy = -0.658730049924E+03 energy without entropy= -0.658773599634E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4512
total energy-change (2. order) : 0.2902760E-04 (-0.6999930E-06)
number of electron 386.0000268 magnetization
augmentation part 19.0126006 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4195
2.7086 1.8586 1.8586 2.0677 0.8841 0.8841 1.0505 0.8507 0.6128
free energy = -0.658730020896E+03 energy without entropy= -0.658774390485E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5488
total energy-change (2. order) : 0.9105514E-04 ( 0.1087896E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0126365 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3657
1.8520 2.6204 1.9007 1.3880 1.3880 0.8896 0.8896 1.0855 0.8218 0.8218
free energy = -0.658729929841E+03 energy without entropy= -0.658776383515E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5688
total energy-change (2. order) :-0.1005082E-03 ( 0.2053333E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0125593 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
2.9339 2.6187 1.9862 1.4006 1.4006 0.9012 0.9012 1.0284 0.8509 0.8509
0.4404
free energy = -0.658730030349E+03 energy without entropy= -0.658773884145E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4336
total energy-change (2. order) :-0.2528994E-04 (-0.1315412E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0126122 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6596
6.6940 2.6246 1.8722 1.0615 1.0615 0.8762 0.8762 1.1627 1.1627 1.0027
0.7885 0.7325
free energy = -0.658730055639E+03 energy without entropy= -0.658773345462E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5712
total energy-change (2. order) :-0.8928915E-04 ( 0.7021425E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0126286 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6217
7.7346 2.6226 1.8600 1.0543 1.0543 1.1617 1.1617 0.8772 0.8772 1.0055
0.7610 0.7610 0.1508
free energy = -0.658730144928E+03 energy without entropy= -0.658770846433E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4576
total energy-change (2. order) :-0.1055400E-03 (-0.4474284E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0127050 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
4.6367 2.6355 1.8856 1.2290 1.2290 0.8828 0.8828 1.2772 1.2503 0.9365
0.8001 0.8001 0.5406 0.3505
free energy = -0.658730250468E+03 energy without entropy= -0.658769821692E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.8025643E-04 (-0.1086102E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0126605 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3242
4.1963 2.5516 1.3628 1.3628 1.4250 1.4250 0.9068 0.9068 1.0099 1.0099
0.9235 0.9235 0.7204 0.7204 0.4185
free energy = -0.658730170212E+03 energy without entropy= -0.658770891099E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5592
total energy-change (2. order) : 0.1466705E-03 (-0.1819580E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0125942 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
4.6112 2.5891 1.5202 1.5202 1.5206 1.5206 0.9867 0.9867 1.0374 0.8934
0.8934 0.8977 0.6507 0.6507 0.7174 0.4674
free energy = -0.658730023541E+03 energy without entropy= -0.658773442076E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4408
total energy-change (2. order) :-0.2377408E-04 (-0.3230573E-04)
number of electron 386.0000268 magnetization
augmentation part 19.0126687 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3850
6.4106 2.6325 1.3378 1.3378 1.6179 1.4065 0.9717 0.9717 0.9304 0.9304
0.9704 0.9704 0.7052 0.7052 0.6616 0.5275 0.4574
free energy = -0.658730047315E+03 energy without entropy= -0.658773632180E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4416
total energy-change (2. order) : 0.4088453E-04 ( 0.2365350E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0127000 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3820
7.3887 2.6301 1.2458 1.2458 1.5730 1.5730 1.0037 1.0037 0.9263 0.9263
0.9575 0.9575 0.7324 0.7324 0.7029 0.4485 0.4147 0.4147
free energy = -0.658730006431E+03 energy without entropy= -0.658774664878E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4456
total energy-change (2. order) : 0.1496058E-04 (-0.6406257E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0126634 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4168
8.6001 2.6310 1.1701 1.1701 1.8123 1.8123 0.7734 0.7734 1.1009 0.8868
0.8868 0.9105 0.8701 0.8701 0.7302 0.4788 0.4788 0.4819 0.4819
free energy = -0.658729991470E+03 energy without entropy= -0.658775155370E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3528
total energy-change (2. order) : 0.2902955E-04 ( 0.1471936E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0126908 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4005
9.3561 2.6353 1.1294 1.1294 1.8253 1.8253 0.7667 0.7667 1.1106 0.8899
0.8899 0.9149 0.8811 0.8811 0.7193 0.5503 0.5503 0.4542 0.4542 0.2800
free energy = -0.658729962441E+03 energy without entropy= -0.658775848493E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 51( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4160
total energy-change (2. order) : 0.7912058E-05 (-0.4047236E-05)
number of electron 386.0000268 magnetization
augmentation part 19.0126908 magnetization
free energy = -0.658729954529E+03 energy without entropy= -0.658776110391E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8848 2 -85.4848 3 -86.4279 4 -86.1391 5 -86.2911
6 -86.1019 7 -85.8478 8 -86.2983 9 -86.5365 10 -86.7107
11 -86.5850 12 -86.2839 13 -86.7383 14 -85.9397 15 -86.2054
16 -86.3835 17 -86.5831 18 -87.0052 19 -85.7444 20 -86.4563
21 -86.2709 22 -86.9166 23 -86.8723 24 -86.5737 25 -85.7274
26 -72.5677 27 -72.5903 28 -72.6212 29 -72.3056 30 -72.3638
31 -72.5015 32 -72.9614 33 -72.5844 34 -72.7278 35 -72.7969
36 -72.4469 37 -72.4659 38 -72.6856 39 -73.0839 40 -72.5146
41 -72.6456 42 -72.4908 43 -72.6302 44 -72.6664 45 -72.9425
46 -72.8426 47 -72.6638 48 -72.8055 49 -72.6581 50 -72.1911
51 -72.7065 52 -72.5597 53 -72.7313 54 -72.8850 55 -72.5804
56 -72.9738 57 -50.1526 58 -50.0513 59 -50.6382 60 -50.1968
61 -49.9084 62 -49.5552 63 -50.1271 64 -64.7268 65 -64.5692
66 -64.6202 67 -64.4264 68 -64.7842 69 -64.5049 70 -64.4669
71 -64.9372 72 -28.8255 73 -35.6041 74 -35.8089 75 -35.9240
76 -33.8957 77 -35.2550 78 -35.5269 79 -34.4371 80 -34.3483
81 -33.6964 82 -34.3461 83 -34.2015 84 -34.1920 85 -34.5257
86 -34.0056 87 -33.9963 88 -34.4047 89 -35.3022 90 -34.3091
91 -34.1616 92 -32.5897 93 -32.6418 94 -32.7207 95 -32.9193
96 -32.3513 97 -32.5401 98 -32.8539 99 -34.1235 100 -35.6982
101 -35.3008
E-fermi : 2.5920 XC(G=0): -9.1556 alpha+bet :-10.1318
Fermi energy: 2.5919651667
k-point 1 : 0.0000 0.0000 0.0000
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k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
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band No. band energies occupation
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soft charge-density along one line, spin component 1
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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 492.47108 492.47108 492.47108
Ewald -4427.22480 -4016.46273 -3701.20927 424.83898 -216.53448 244.02519
Hartree 2474.02497 2619.38481 2931.45066 20.05158 -105.34906 77.45638
E(xc) -1666.85431 -1666.38501 -1667.33674 0.31867 -0.52333 0.68349
Local -3358.76064 -3847.94112 -4509.41574 -399.33036 312.56175 -283.27740
n-local -138.46074 -123.64033 -128.75887 17.35482 0.21717 -3.57973
augment 95.15250 91.86095 91.33610 -3.92771 -0.12953 -1.00159
Kinetic 6548.89730 6455.66579 6490.98097 -76.80287 11.06162 -31.16552
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.2453579 4.9534413 -0.4818109 -17.4968971 1.3041549 3.1408181
in kB 29.4005496 7.5672220 -0.7360479 -26.7294791 1.9923179 4.7981326
external PRESSURE = 12.0772412 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
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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-----------------------------------------------------------------------------------------------
0.425E+02 -.118E+03 -.150E+02 0.163E-12 -.817E-13 -.249E-13 -.425E+02 0.118E+03 0.149E+02 -.202E-02 0.155E-01 0.341E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84352 6.79728 9.03955 -0.229478 -0.010077 0.110776
7.90590 5.91502 7.19126 0.046879 -0.013073 0.018456
3.88488 4.33794 0.52810 0.059866 0.004208 -0.100386
2.36218 7.64819 2.36319 0.088908 -0.046115 0.037343
7.02275 8.25212 0.31232 0.183372 0.042923 0.093577
5.60387 5.71358 7.16606 -0.001158 -0.052539 -0.063768
2.39273 1.15168 4.82467 -0.022481 -0.035272 0.023742
5.55921 4.33062 3.11450 -0.197346 -0.098014 0.105741
5.43408 0.96219 9.49628 -0.064779 0.113181 0.023447
0.37072 4.96960 5.34019 0.021415 -0.016775 0.025820
4.45769 0.21194 6.91468 -0.027704 -0.088711 -0.148740
2.25338 2.29705 9.79174 -0.089426 0.004431 0.069874
9.89730 1.50866 8.80592 0.038477 0.061094 -0.041599
8.59394 8.85371 4.01073 -0.033533 0.172129 0.044730
5.93969 1.61459 2.12142 0.089761 -0.154683 0.045016
9.92902 6.91093 0.48316 0.064326 0.046051 -0.017217
8.81723 3.81095 7.33987 -0.100743 -0.005489 -0.041790
6.04739 2.73929 7.20305 0.001898 -0.002782 0.180897
1.81394 0.55533 1.95238 0.011835 -0.037551 0.128064
5.59177 8.10697 5.39512 0.032251 0.117921 -0.045190
0.16595 9.83775 6.28111 0.047791 0.107057 0.100516
5.01733 8.87423 2.55342 -0.108706 -0.132535 0.123361
0.19015 7.25393 7.61132 -0.047723 -0.091339 0.151383
8.42460 5.82931 3.02598 -0.046958 0.075373 0.048631
9.00529 1.51956 1.68671 0.025595 -0.170403 0.021392
6.39279 6.99124 9.62105 0.011563 -0.098895 -0.036264
3.95287 5.77898 9.95128 0.044792 0.092185 -0.010702
5.20424 4.25093 1.48776 0.039154 -0.043227 -0.218017
2.66489 0.44434 3.34457 -0.036039 0.113949 -0.075685
2.51844 0.97712 0.55581 -0.017880 0.040916 -0.021086
3.66146 3.14718 9.53189 -0.041590 -0.003627 0.020316
5.17935 4.11251 7.02846 0.006819 0.090682 -0.080234
6.19721 8.10502 1.73685 0.112961 -0.098007 -0.044402
5.36693 6.53805 5.75940 -0.053794 -0.138388 0.057448
4.18707 0.52402 8.50059 0.092158 -0.008762 0.105265
4.94844 1.35188 0.83542 -0.084470 0.093488 -0.131763
8.56693 7.43856 3.22977 -0.032940 -0.141960 -0.089584
6.16785 2.26837 8.75618 -0.138426 -0.064547 -0.046347
5.43613 1.45892 6.38393 -0.041495 -0.095618 -0.093106
0.49610 6.71280 9.13615 -0.004107 -0.043378 -0.063143
1.34958 1.75295 8.52735 0.065507 -0.010960 0.013351
0.91262 8.69555 7.29448 0.014328 0.073616 -0.030314
8.68892 7.33621 7.59583 -0.107796 -0.045483 -0.049262
1.11335 7.19762 1.40074 -0.109269 0.020762 -0.136556
7.54157 3.02157 6.59922 0.111068 0.029273 0.013952
9.19304 3.00568 8.71535 -0.013765 0.066572 -0.084766
6.87503 5.29773 3.29292 0.207744 0.002350 -0.043862
4.69255 8.21954 4.02544 0.037767 -0.029352 -0.051759
5.10410 8.86621 6.79482 0.106778 -0.012872 0.042762
9.86865 8.80408 5.07872 -0.015179 -0.011854 -0.018763
3.58173 8.64095 1.74950 -0.059752 0.084567 -0.026894
5.70083 0.15609 2.87336 0.060207 0.258701 -0.020530
0.60226 6.17913 6.44951 0.042686 -0.145557 -0.175234
10.08287 3.67583 6.27764 -0.036236 0.043253 -0.060605
9.41361 5.16463 4.15128 0.021906 0.058345 -0.097831
9.66793 0.98191 0.20834 0.033627 0.025189 0.185169
6.71661 9.80356 9.51543 0.058647 0.127230 -0.050020
8.84726 0.33005 3.12020 0.080409 -0.069672 0.095194
1.37177 3.68161 0.50129 -0.074881 -0.071586 -0.115248
9.13610 0.40774 7.51098 0.003847 -0.075300 0.015603
7.18047 8.97088 5.18731 0.032317 -0.035804 0.009102
7.42434 2.31736 1.28394 -0.078572 -0.213949 0.077413
8.91346 5.52351 1.24106 -0.010054 -0.028777 -0.114014
8.75755 8.17825 0.39898 -0.038781 0.071865 0.012090
3.19641 0.05737 5.85100 0.040764 -0.027332 0.009165
1.76959 4.71184 4.45090 -0.028136 0.069843 -0.106841
4.19591 4.81309 4.00744 0.004701 -0.426309 -0.010407
5.77422 2.66718 3.46896 0.017576 0.106220 -0.196840
0.79045 1.05596 5.42941 0.064534 0.067878 -0.004558
3.19032 2.65337 4.80815 -0.178039 0.283615 0.141175
2.41138 4.20459 1.39086 -0.101416 0.169659 0.008708
3.04177 4.02852 4.43917 0.206380 -0.078596 0.077527
9.16344 9.10636 0.23111 -0.045999 -0.023002 0.040098
2.96063 9.23914 5.68440 -0.056235 0.023961 -0.013092
5.96964 2.28585 4.39302 -0.030379 -0.009224 -0.010575
7.28061 2.52718 0.22451 0.036028 -0.094916 -0.027390
0.41996 1.95436 5.77340 0.011485 -0.074360 -0.067687
2.14731 5.09803 1.80803 -0.063344 -0.079489 0.065254
6.76712 9.43366 8.47343 0.011121 0.063233 0.115731
8.13062 0.95350 3.70266 -0.021225 -0.012322 -0.081429
1.05874 4.39436 9.87323 -0.028432 0.052333 0.087940
8.32687 0.97216 7.02715 0.092195 -0.003855 0.018663
7.65039 8.84508 6.17109 0.015136 -0.018813 0.076793
9.34250 4.52966 1.10171 0.022612 0.040178 0.074798
7.63795 0.22898 9.65478 -0.104455 -0.035287 -0.003203
9.78282 0.59570 3.64606 0.090922 0.032909 0.042292
0.48816 3.40515 1.07960 0.036050 -0.105349 -0.021767
8.66891 9.71297 8.00733 0.030532 -0.049232 0.041165
4.07244 5.80595 4.14158 -0.031871 0.312858 0.065411
6.81452 10.00821 5.17853 0.004554 0.089230 -0.001878
7.96027 5.49474 0.67981 0.038299 0.060973 -0.016499
4.09379 8.07444 9.03896 0.057359 -0.041896 0.008865
7.99392 5.84815 5.70639 -0.021423 0.001427 0.010279
3.09209 6.38892 2.61193 -0.074250 0.036231 -0.051570
1.10688 9.45158 1.70929 -0.100088 -0.115217 0.078879
9.67823 2.65194 2.37536 0.008562 0.095910 -0.111982
1.79982 8.15131 3.63572 0.048509 0.025979 -0.061711
0.89618 1.64283 2.27792 -0.048426 0.047629 -0.003647
7.55932 3.29409 1.75779 -0.037481 0.016595 -0.024126
1.66437 5.24231 3.58043 0.124546 0.041725 0.249787
4.16483 2.40795 4.60426 0.077733 -0.037563 0.046921
-----------------------------------------------------------------------------------
total drift: 0.010091 0.005240 -0.002752
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.7299545286 eV
energy without entropy= -658.7761103912 energy(sigma->0) = -658.74533982
d Force = 0.6631615E-02[-0.767E-03, 0.140E-01] d Energy = 0.6671889E-02-0.403E-04
d Force =-0.3243766E+01[-0.319E+01,-0.330E+01] d Ewald =-0.3243591E+01-0.176E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3904
total energy-change (2. order) :-0.2213572E-02 (-0.1912266E+01)
number of electron 386.0000215 magnetization
augmentation part 19.0143669 magnetization
free energy = -0.658732176013E+03 energy without entropy= -0.658776852583E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.3363656E-01 (-0.3924077E-01)
number of electron 386.0000215 magnetization
augmentation part 19.0154306 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
0.8768
free energy = -0.658765812576E+03 energy without entropy= -0.658810213867E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4656
total energy-change (2. order) : 0.2983143E-02 (-0.7579653E-03)
number of electron 386.0000215 magnetization
augmentation part 19.0138969 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4688
1.0057 1.9319
free energy = -0.658762829432E+03 energy without entropy= -0.658807481832E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) : 0.1194611E-02 (-0.6949091E-03)
number of electron 386.0000215 magnetization
augmentation part 19.0124083 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3209
2.1272 0.9177 0.9177
free energy = -0.658761634821E+03 energy without entropy= -0.658806636402E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4640
total energy-change (2. order) :-0.9014821E-04 (-0.1789320E-03)
number of electron 386.0000215 magnetization
augmentation part 19.0132004 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2431
2.2846 0.9540 0.9540 0.7797
free energy = -0.658761724969E+03 energy without entropy= -0.658806786371E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4544
total energy-change (2. order) : 0.1463533E-04 (-0.3887929E-04)
number of electron 386.0000215 magnetization
augmentation part 19.0130613 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2513
2.3523 1.0261 1.0261 0.9260 0.9260
free energy = -0.658761710334E+03 energy without entropy= -0.658806772328E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 52( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3328
total energy-change (2. order) : 0.9143776E-05 (-0.3460010E-05)
number of electron 386.0000215 magnetization
augmentation part 19.0130613 magnetization
free energy = -0.658761701190E+03 energy without entropy= -0.658806765971E+03
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.6991 0.7089 0.7672 0.5201
(the norm of the test charge is 1.0000)
1 -85.8664 2 -85.4804 3 -86.4208 4 -86.1729 5 -86.2736
6 -86.0951 7 -85.8489 8 -86.3013 9 -86.5118 10 -86.6885
11 -86.5713 12 -86.2773 13 -86.7328 14 -85.9364 15 -86.1782
16 -86.3933 17 -86.5772 18 -87.0156 19 -85.7660 20 -86.4979
21 -86.2637 22 -86.9518 23 -86.9082 24 -86.5433 25 -85.7219
26 -72.5330 27 -72.6031 28 -72.6019 29 -72.3397 30 -72.3655
31 -72.4963 32 -72.9739 33 -72.5771 34 -72.7309 35 -72.7636
36 -72.4355 37 -72.4496 38 -72.6890 39 -73.0733 40 -72.5470
41 -72.6421 42 -72.4891 43 -72.6389 44 -72.6993 45 -72.9510
46 -72.8365 47 -72.6249 48 -72.8496 49 -72.6649 50 -72.1686
51 -72.7529 52 -72.5628 53 -72.7430 54 -72.8857 55 -72.5591
56 -72.9647 57 -50.1283 58 -50.0522 59 -50.6292 60 -50.1919
61 -49.9343 62 -49.5336 63 -50.1084 64 -64.7341 65 -64.5742
66 -64.6138 67 -64.4393 68 -64.7824 69 -64.5031 70 -64.4633
71 -64.9256 72 -28.8043 73 -35.6293 74 -35.8201 75 -35.9044
76 -33.8792 77 -35.2778 78 -35.5387 79 -34.4359 80 -34.3682
81 -33.7012 82 -34.3486 83 -34.2162 84 -34.1803 85 -34.5221
86 -34.0213 87 -33.9971 88 -34.4086 89 -35.2241 90 -34.3275
91 -34.1552 92 -32.5850 93 -32.6359 94 -32.7598 95 -32.9626
96 -32.3368 97 -32.5675 98 -32.8883 99 -34.0777 100 -35.6799
101 -35.2704
E-fermi : 2.5959 XC(G=0): -9.1550 alpha+bet :-10.1318
Fermi energy: 2.5959414892
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -17.9105 2.00000
3 -17.8468 2.00000
4 -17.6907 2.00000
5 -17.6024 2.00000
6 -17.4662 2.00000
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60 -5.4940 2.00000
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62 -5.3333 2.00000
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65 -5.0442 2.00000
66 -4.9035 2.00000
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69 -4.6632 2.00000
70 -4.5166 2.00000
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100 -2.6544 2.00000
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102 -2.4840 2.00000
103 -2.3836 2.00000
104 -2.3502 2.00000
105 -2.3223 2.00000
106 -2.2128 2.00000
107 -2.1597 2.00000
108 -2.0985 2.00000
109 -2.0705 2.00000
110 -2.0295 2.00000
111 -1.9792 2.00000
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113 -1.8567 2.00000
114 -1.7817 2.00000
115 -1.7470 2.00000
116 -1.6789 2.00000
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118 -1.6190 2.00000
119 -1.5575 2.00000
120 -1.5201 2.00000
121 -1.4899 2.00000
122 -1.4458 2.00000
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124 -1.3188 2.00000
125 -1.2989 2.00000
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128 -1.1578 2.00000
129 -1.1486 2.00000
130 -1.0951 2.00000
131 -1.0854 2.00000
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149 -0.3458 2.00000
150 -0.3213 2.00000
151 -0.2623 2.00000
152 -0.2346 2.00000
153 -0.2184 2.00000
154 -0.1763 2.00000
155 -0.1373 2.00000
156 -0.0979 2.00000
157 -0.0541 2.00000
158 -0.0487 2.00000
159 -0.0015 2.00000
160 0.0443 2.00000
161 0.0880 2.00000
162 0.1238 2.00000
163 0.1315 2.00000
164 0.2144 2.00000
165 0.2374 2.00000
166 0.3082 2.00000
167 0.3541 2.00000
168 0.3825 2.00000
169 0.4524 2.00000
170 0.4926 2.00000
171 0.5274 2.00000
172 0.5829 2.00000
173 0.6470 2.00000
174 0.6964 2.00000
175 0.7328 2.00000
176 0.7898 2.00000
177 0.8389 2.00000
178 0.8740 2.00000
179 0.9551 2.00000
180 0.9978 2.00000
181 1.0757 2.00000
182 1.2579 2.00000
183 1.2919 2.00000
184 1.3627 2.00000
185 1.5673 2.00000
186 1.6107 2.00000
187 1.7534 2.00000
188 2.0080 2.00026
189 2.0811 2.00165
190 2.2387 2.02993
191 2.2899 2.05255
192 2.3831 2.06113
193 2.4732 1.85203
194 6.3735 -0.00000
195 6.7961 -0.00000
196 7.0168 -0.00000
197 7.1496 -0.00000
198 7.3233 -0.00000
199 7.5954 -0.00000
200 7.7560 -0.00000
201 7.8722 -0.00000
202 7.9036 -0.00000
203 7.9723 0.00000
204 8.1289 0.00000
205 8.2015 0.00000
206 8.3183 0.00000
207 8.4307 0.00000
208 8.4548 0.00000
209 8.4828 0.00000
210 8.5578 0.00000
211 8.6120 0.00000
212 8.7400 0.00000
213 8.8578 0.00000
214 8.9357 0.00000
215 8.9576 0.00000
216 9.0188 0.00000
217 9.0675 0.00000
218 9.1287 0.00000
219 9.1941 0.00000
220 9.2876 0.00000
221 9.3470 0.00000
222 9.3549 0.00000
223 9.4285 0.00000
224 9.4491 0.00000
225 9.5114 0.00000
226 9.5869 0.00000
227 9.6266 0.00000
228 9.7877 0.00000
229 9.8243 0.00000
230 9.8601 0.00000
231 9.8902 0.00000
232 9.9359 0.00000
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235 10.1058 0.00000
236 10.1667 0.00000
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238 10.2833 0.00000
239 10.3445 0.00000
240 10.3630 0.00000
241 10.4554 0.00000
242 10.5301 0.00000
243 10.5609 0.00000
244 10.5905 0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -18.2578 2.00000
2 -17.9399 2.00000
3 -17.8466 2.00000
4 -17.6999 2.00000
5 -17.5685 2.00000
6 -17.4458 2.00000
7 -17.3891 2.00000
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14 -16.8547 2.00000
15 -16.7824 2.00000
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18 -16.6212 2.00000
19 -16.5922 2.00000
20 -16.5873 2.00000
21 -16.4789 2.00000
22 -16.4647 2.00000
23 -16.4263 2.00000
24 -16.4023 2.00000
25 -16.3715 2.00000
26 -16.3238 2.00000
27 -16.2537 2.00000
28 -16.2345 2.00000
29 -16.2031 2.00000
30 -16.1030 2.00000
31 -15.9785 2.00000
32 -13.8823 2.00000
33 -13.7133 2.00000
34 -13.2480 2.00000
35 -13.0059 2.00000
36 -12.8526 2.00000
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40 -10.0008 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
18.710 26.106 -0.004 0.010 0.005 -0.008 0.018 0.009
26.106 36.429 -0.006 0.013 0.007 -0.011 0.026 0.013
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0.018 0.026 -0.004 7.860 -0.000 -0.007 14.662 -0.001
0.009 0.013 0.004 -0.000 7.865 0.008 -0.001 14.671
total augmentation occupancy for first ion, spin component: 1
9.659 -4.711 -1.010 1.985 0.448 0.444 -0.784 -0.198
-4.711 2.493 0.743 -1.419 -0.365 -0.305 0.508 0.145
-1.010 0.743 4.525 -0.576 0.547 -1.269 0.278 -0.302
1.985 -1.419 -0.576 3.891 -0.304 0.278 -1.079 0.101
0.448 -0.365 0.547 -0.304 5.441 -0.303 0.102 -1.759
0.444 -0.305 -1.269 0.278 -0.303 0.375 -0.112 0.135
-0.784 0.508 0.278 -1.079 0.102 -0.112 0.321 -0.037
-0.198 0.145 -0.302 0.101 -1.759 0.135 -0.037 0.589
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 492.47108 492.47108 492.47108
Ewald -4419.80704 -4022.31335 -3699.51037 420.18944 -229.74955 248.49606
Hartree 2479.20741 2614.00223 2934.74333 17.55426 -109.53271 80.26761
E(xc) -1666.90862 -1666.41743 -1667.41696 0.31370 -0.52295 0.68751
Local -3371.35753 -3835.92743 -4515.44622 -392.19681 328.38181 -290.77396
n-local -138.33446 -123.71672 -128.64989 17.22241 -0.30777 -3.55357
augment 95.14581 91.86097 91.35361 -3.90479 -0.06973 -0.99432
Kinetic 6548.85009 6455.00960 6492.46373 -76.34594 12.52243 -31.01128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 19.2667358 4.9689574 0.0082927 -17.1677228 0.7215441 3.1180342
in kB 29.4332081 7.5909255 0.0126685 -26.2266095 1.1022810 4.7633263
external PRESSURE = 12.3456007 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1048.77
direct lattice vectors reciprocal lattice vectors
10.160000000 0.000000000 0.000000000 0.098425197 0.000000000 0.000000000
0.000000000 10.160000000 0.000000000 0.000000000 0.098425197 0.000000000
0.000000000 0.000000000 10.160000000 0.000000000 0.000000000 0.098425197
length of vectors
10.160000000 10.160000000 10.160000000 0.098425197 0.098425197 0.098425197
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.773E+02 -.348E+02 0.892E+02 -.789E+02 0.358E+02 -.915E+02 0.155E+01 -.943E+00 0.232E+01 -.479E-02 -.352E-04 -.519E-04
0.415E+02 0.529E+02 -.217E+02 -.442E+02 -.570E+02 0.158E+02 0.267E+01 0.402E+01 0.589E+01 0.561E-03 0.229E-02 -.389E-03
0.634E+01 -.455E+02 0.109E+02 -.119E+02 0.473E+02 -.866E+01 0.557E+01 -.185E+01 -.228E+01 -.324E-02 0.466E-02 0.266E-03
0.293E+02 0.376E+02 -.595E+02 -.286E+02 -.424E+02 0.668E+02 -.661E+00 0.474E+01 -.730E+01 0.376E-03 0.833E-03 0.141E-02
-.306E+02 -.189E+02 0.232E+02 0.300E+02 0.218E+02 -.264E+02 0.669E+00 -.287E+01 0.323E+01 0.118E-02 0.108E-03 0.219E-02
0.173E+02 -.276E+02 -.714E+02 -.144E+02 0.318E+02 0.756E+02 -.289E+01 -.419E+01 -.415E+01 -.241E-02 0.347E-02 -.123E-02
0.533E+02 -.381E+02 -.125E+02 -.525E+02 0.380E+02 0.160E+02 -.847E+00 0.154E+00 -.343E+01 0.500E-04 -.489E-02 -.271E-02
-.199E+02 -.245E+02 -.373E+02 0.158E+02 0.211E+02 0.404E+02 0.404E+01 0.351E+01 -.304E+01 -.459E-02 0.164E-02 0.146E-03
-.331E+02 0.653E+02 0.975E+00 0.363E+02 -.684E+02 -.545E+00 -.317E+01 0.315E+01 -.558E+00 -.480E-03 -.149E-02 0.172E-02
-.453E+02 -.139E+01 0.931E+01 0.494E+02 -.110E+01 -.121E+02 -.407E+01 0.241E+01 0.257E+01 0.360E-02 0.542E-02 0.175E-02
0.460E+02 0.222E+02 -.231E+01 -.498E+02 -.246E+02 -.111E+01 0.381E+01 0.235E+01 0.346E+01 -.999E-03 -.363E-02 -.289E-02
0.458E+02 -.350E+02 0.344E+02 -.508E+02 0.392E+02 -.286E+02 0.488E+01 -.412E+01 -.569E+01 -.356E-03 0.853E-03 0.281E-02
0.115E+02 0.482E+02 0.277E+02 -.125E+02 -.482E+02 -.310E+02 0.102E+01 0.304E-01 0.328E+01 0.285E-03 -.190E-02 0.480E-03
0.602E+01 -.545E+02 0.304E+02 -.870E+01 0.560E+02 -.271E+02 0.275E+01 -.146E+01 -.334E+01 0.147E-02 -.514E-03 -.337E-03
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0.337E+01 0.364E+02 -.230E+01 -.812E+01 -.366E+02 0.411E+01 0.468E+01 0.157E+00 -.188E+01 0.609E-02 0.326E-02 0.414E-03
0.340E+01 -.944E+02 -.270E+02 -.439E+01 0.976E+02 0.271E+02 0.947E+00 -.314E+01 -.121E+00 0.921E-03 0.307E-02 -.165E-04
0.106E+00 -.428E+02 0.268E+02 0.123E+01 0.420E+02 -.248E+02 -.135E+01 0.689E+00 -.187E+01 -.397E-03 0.169E-02 -.763E-04
0.105E+03 0.286E+02 -.136E+02 -.111E+03 -.263E+02 0.145E+02 0.621E+01 -.227E+01 -.998E+00 0.148E-02 -.713E-02 0.650E-03
-.280E+02 0.160E+02 -.106E+02 0.321E+02 -.145E+02 0.101E+02 -.417E+01 -.153E+01 0.501E+00 -.422E-02 -.136E-02 -.365E-02
-.110E+02 -.400E+02 -.136E+02 0.615E+01 0.430E+02 0.135E+02 0.484E+01 -.298E+01 0.107E+00 0.207E-02 -.472E-02 -.489E-03
0.239E+02 0.243E+02 0.157E+02 -.216E+02 -.251E+02 -.147E+02 -.205E+01 0.880E+00 -.951E+00 -.593E-02 -.292E-02 0.323E-02
-.755E+02 0.130E+02 -.181E+02 0.726E+02 -.127E+02 0.184E+02 0.285E+01 -.225E+00 -.347E+00 0.286E-02 -.362E-03 0.160E-02
-.267E+02 0.550E+02 0.471E+02 0.291E+02 -.538E+02 -.501E+02 -.255E+01 -.121E+01 0.301E+01 0.234E-02 0.485E-02 0.288E-03
-.261E+02 -.314E+02 -.716E+02 0.202E+02 0.372E+02 0.762E+02 0.591E+01 -.592E+01 -.456E+01 0.115E-02 -.475E-02 -.427E-03
-.199E+02 0.970E+02 0.532E+02 0.343E+02 -.116E+03 -.593E+02 -.145E+02 0.189E+02 0.605E+01 0.237E-02 0.380E-02 -.105E-01
0.859E+02 -.103E+03 0.796E+02 -.103E+03 0.112E+03 -.766E+02 0.166E+02 -.957E+01 -.291E+01 -.271E-02 0.105E-01 0.226E-02
-.773E+02 -.652E+02 0.474E+02 0.963E+02 0.637E+02 -.570E+02 -.189E+02 0.150E+01 0.948E+01 -.125E-01 -.110E-02 -.512E-04
0.412E+02 0.237E+02 -.433E+01 -.203E+02 -.375E+02 0.582E+01 -.209E+02 0.139E+02 -.150E+01 0.287E-02 -.603E-02 -.429E-02
0.456E+02 0.115E+03 0.917E+01 -.271E+02 -.133E+03 -.195E+02 -.186E+02 0.177E+02 0.103E+02 -.223E-02 -.469E-02 0.495E-02
0.544E+01 -.859E+02 0.153E+03 0.144E+02 0.818E+02 -.177E+03 -.199E+02 0.415E+01 0.242E+02 -.643E-02 0.675E-02 0.133E-02
0.128E+03 -.858E+02 0.102E+02 -.154E+03 0.840E+02 -.160E+02 0.255E+02 0.187E+01 0.574E+01 -.513E-02 0.679E-02 -.106E-01
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0.684E+02 0.684E+02 -.165E+02 -.770E+02 -.833E+02 -.242E+01 0.857E+01 0.150E+02 0.189E+02 -.117E-01 -.111E-02 0.376E-02
0.145E+03 0.107E+03 -.104E+02 -.173E+03 -.110E+03 0.223E+02 0.278E+02 0.352E+01 -.118E+02 -.195E-02 -.756E-02 0.770E-02
0.424E+02 0.796E+01 -.312E+02 -.695E+02 -.586E+01 0.374E+02 0.271E+02 -.198E+01 -.615E+01 -.561E-02 0.286E-02 -.259E-02
-.504E+02 -.185E+02 0.223E+02 0.529E+02 0.218E+02 -.343E+02 -.249E+01 -.324E+01 0.120E+02 0.214E-02 0.302E-02 -.739E-02
-.925E+02 -.932E+02 -.445E+02 0.107E+03 0.106E+03 0.618E+02 -.144E+02 -.129E+02 -.173E+02 -.554E-02 -.371E-02 -.149E-02
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-.130E+03 0.654E+02 -.665E+01 0.148E+03 -.785E+02 0.111E+02 -.187E+02 0.130E+02 -.440E+01 0.702E-02 0.860E-03 0.613E-03
-.479E+02 0.424E+01 0.129E+03 0.598E+02 -.103E+02 -.157E+03 -.118E+02 0.609E+01 0.283E+02 0.175E-02 -.463E-02 0.241E-02
-.170E+03 0.408E+01 -.708E+02 0.196E+03 0.445E+01 0.819E+02 -.251E+02 -.863E+01 -.110E+02 0.372E-02 -.604E-03 -.132E-02
0.806E+02 -.261E+02 -.235E+02 -.955E+02 0.515E+02 0.306E+02 0.149E+02 -.253E+02 -.712E+01 -.179E-02 -.455E-02 -.384E-02
-.306E+02 -.406E+00 -.595E+01 0.319E+02 -.360E+01 0.487E+01 -.127E+01 0.406E+01 0.102E+01 0.508E-02 0.426E-02 -.471E-02
-.529E+02 0.253E+00 0.135E+03 0.599E+02 -.800E+01 -.160E+03 -.697E+01 0.772E+01 0.243E+02 0.210E-02 0.299E-02 0.239E-02
0.109E+02 -.116E+03 -.865E+02 -.164E+02 0.128E+03 0.111E+03 0.552E+01 -.114E+02 -.242E+02 0.118E-03 -.149E-02 -.380E-02
-.177E+02 0.294E+01 -.299E+02 0.141E+02 0.630E+01 0.384E+02 0.375E+01 -.937E+01 -.848E+01 -.579E-02 0.218E-01 -.548E-03
0.110E+03 0.868E+02 -.466E+02 -.132E+03 -.965E+02 0.490E+02 0.222E+02 0.960E+01 -.229E+01 -.855E-02 0.114E-01 -.902E-02
0.287E+02 0.108E+03 -.986E+02 -.256E+02 -.123E+03 0.120E+03 -.287E+01 0.150E+02 -.214E+02 -.377E-02 -.553E-02 0.136E-02
-.775E+02 0.504E+02 0.519E+02 0.913E+02 -.701E+02 -.549E+02 -.138E+02 0.197E+02 0.305E+01 0.472E-02 -.114E-02 -.607E-02
0.854E+02 0.532E+02 0.125E+03 -.901E+02 -.426E+02 -.150E+03 0.458E+01 -.106E+02 0.250E+02 -.709E-02 0.856E-03 0.358E-02
-.703E+02 -.237E+02 -.843E+02 0.784E+02 0.252E+02 0.105E+03 -.812E+01 -.161E+01 -.203E+02 0.841E-02 0.369E-02 -.610E-02
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-.141E+02 0.688E+02 -.562E+02 0.200E+02 -.854E+02 0.601E+02 -.577E+01 0.167E+02 -.379E+01 0.369E-02 -.478E-04 0.687E-02
-.155E+02 0.312E+02 0.101E+02 0.121E+02 -.320E+02 -.710E+01 0.335E+01 0.953E+00 -.294E+01 0.391E-02 -.209E-03 0.536E-02
-.170E+02 -.182E+02 0.170E+02 0.167E+02 0.140E+02 -.216E+02 0.367E+00 0.420E+01 0.466E+01 0.152E-02 -.383E-02 -.774E-03
0.102E+03 -.316E+02 0.188E+02 -.105E+03 0.279E+02 -.222E+02 0.286E+01 0.360E+01 0.332E+01 0.136E-02 0.303E-02 -.153E-02
0.108E+02 0.730E+01 0.136E+02 -.834E+01 -.729E+01 -.146E+02 -.251E+01 -.852E-01 0.101E+01 0.340E-02 -.295E-02 0.253E-02
-.257E+02 -.857E+01 -.557E+01 0.268E+02 0.577E+01 0.185E+01 -.113E+01 0.279E+01 0.377E+01 -.111E-03 -.431E-03 -.165E-02
-.667E+02 -.330E+02 -.141E+02 0.664E+02 0.304E+02 0.139E+02 0.350E+00 0.250E+01 0.153E+00 -.448E-03 -.817E-02 -.352E-02
-.156E+02 0.497E+02 0.245E+02 0.174E+02 -.480E+02 -.231E+02 -.177E+01 -.171E+01 -.148E+01 0.302E-02 0.587E-02 -.176E-02
-.420E+02 -.124E+02 -.413E+01 0.395E+02 0.566E+01 0.738E+01 0.262E+01 0.679E+01 -.326E+01 0.168E-02 -.845E-03 0.388E-02
0.653E+02 0.450E+02 -.283E+02 -.666E+02 -.374E+02 0.293E+02 0.130E+01 -.760E+01 -.102E+01 0.492E-03 -.103E-01 -.308E-02
0.137E+02 -.266E+02 -.154E+02 -.128E+02 0.197E+02 0.210E+02 -.693E+00 0.694E+01 -.572E+01 -.171E-02 0.260E-04 -.132E-02
0.204E+02 -.605E+02 -.394E+02 -.187E+02 0.545E+02 0.420E+02 -.163E+01 0.609E+01 -.252E+01 -.946E-02 -.320E-02 0.500E-03
-.602E+02 -.307E+01 -.674E+02 0.576E+02 0.511E+01 0.633E+02 0.265E+01 -.204E+01 0.412E+01 0.338E-02 -.102E-02 -.905E-02
0.416E+02 -.439E+02 0.396E+02 -.447E+02 0.389E+02 -.474E+02 0.311E+01 0.505E+01 0.780E+01 0.571E-02 -.597E-02 0.374E-03
0.573E+02 -.265E+02 -.617E+02 -.643E+02 0.301E+02 0.693E+02 0.706E+01 -.341E+01 -.745E+01 -.164E-02 0.329E-02 0.112E-01
0.497E+02 -.355E+02 -.102E+03 -.432E+02 0.227E+02 0.116E+03 -.657E+01 0.129E+02 -.142E+02 -.467E-02 0.631E-02 0.158E-02
0.292E+02 -.207E+02 -.311E+02 -.292E+02 0.203E+02 0.310E+02 0.955E-02 0.207E+00 0.119E+00 -.375E-03 0.458E-02 0.177E-03
-.328E+02 -.451E+02 0.675E+01 0.356E+02 0.514E+02 -.777E+01 -.283E+01 -.631E+01 0.105E+01 0.750E-03 -.907E-03 0.533E-03
0.267E+02 0.751E+02 0.457E+01 -.284E+02 -.820E+02 -.577E+01 0.158E+01 0.684E+01 0.118E+01 -.489E-04 -.161E-02 -.118E-02
-.280E+02 0.173E+02 -.512E+02 0.293E+02 -.200E+02 0.575E+02 -.139E+01 0.276E+01 -.639E+01 0.519E-04 -.933E-03 0.432E-04
-.124E+02 -.249E+02 0.288E+02 0.117E+02 0.260E+02 -.343E+02 0.695E+00 -.123E+01 0.546E+01 0.475E-04 -.810E-03 0.381E-03
0.204E+02 -.446E+02 -.489E+01 -.229E+02 0.507E+02 0.704E+01 0.251E+01 -.607E+01 -.219E+01 0.243E-03 -.265E-03 -.294E-04
0.244E+02 -.524E+02 -.288E+02 -.264E+02 0.587E+02 0.318E+02 0.186E+01 -.625E+01 -.292E+01 0.444E-03 0.186E-02 -.388E-03
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0.146E+02 -.346E+02 -.276E+02 -.178E+02 0.374E+02 0.303E+02 0.321E+01 -.283E+01 -.270E+01 -.190E-03 -.127E-02 -.110E-03
0.178E+02 -.358E+02 0.382E+02 -.194E+02 0.393E+02 -.420E+02 0.158E+01 -.344E+01 0.388E+01 0.764E-03 0.107E-02 0.122E-03
0.265E+02 -.107E+02 0.270E+02 -.305E+02 0.134E+02 -.294E+02 0.401E+01 -.276E+01 0.243E+01 0.179E-03 -.305E-03 -.182E-03
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0.418E+02 0.164E+01 -.302E+02 -.462E+02 -.321E+01 0.332E+02 0.448E+01 0.145E+01 -.304E+01 0.138E-02 0.421E-03 -.787E-03
0.172E+02 0.295E+02 -.165E+02 -.196E+02 -.339E+02 0.190E+02 0.240E+01 0.435E+01 -.246E+01 0.861E-03 -.759E-03 0.226E-03
0.208E+02 -.607E+02 -.130E+02 -.215E+02 0.677E+02 0.141E+02 0.825E+00 -.711E+01 -.110E+01 -.172E-02 0.306E-02 0.194E-03
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0.304E+02 0.148E+02 0.289E+02 -.350E+02 -.150E+02 -.316E+02 0.457E+01 0.236E+00 0.274E+01 0.720E-03 0.113E-02 -.161E-03
0.298E+02 -.706E+01 0.538E+01 -.315E+02 0.988E+01 -.539E+01 0.171E+01 -.281E+01 0.814E-02 -.108E-02 -.114E-02 0.545E-03
0.651E+01 0.212E+01 0.115E+02 -.643E+01 -.227E+01 -.145E+02 -.115E+00 0.144E+00 0.300E+01 0.100E-03 0.756E-03 0.658E-03
-.121E+01 0.923E+01 -.721E+01 0.285E+01 -.119E+02 0.773E+01 -.170E+01 0.263E+01 -.577E+00 -.745E-03 0.169E-02 0.136E-03
0.194E+02 0.154E+02 0.474E+01 -.212E+02 -.182E+02 -.532E+01 0.173E+01 0.263E+01 0.628E+00 0.897E-03 -.172E-02 0.329E-03
-.681E+01 -.206E+02 -.219E+02 0.810E+01 0.230E+02 0.233E+02 -.128E+01 -.232E+01 -.159E+01 0.827E-03 -.577E-03 -.100E-03
0.113E+02 0.644E+01 -.245E+02 -.125E+02 -.532E+01 0.273E+02 0.127E+01 -.108E+01 -.281E+01 0.102E-02 -.407E-03 -.741E-03
0.168E+02 -.208E+02 -.173E+02 -.186E+02 0.235E+02 0.181E+02 0.174E+01 -.257E+01 -.859E+00 0.743E-03 -.925E-03 -.850E-04
-.239E+02 -.403E+02 -.144E+02 0.245E+02 0.452E+02 0.165E+02 -.661E+00 -.489E+01 -.206E+01 -.572E-04 -.228E-03 -.117E-03
0.846E+01 -.381E+02 0.453E+02 -.887E+01 0.419E+02 -.509E+02 0.492E+00 -.374E+01 0.579E+01 0.803E-03 0.196E-02 -.261E-03
-.431E+02 0.968E+01 0.318E+01 0.496E+02 -.112E+02 -.440E+01 -.659E+01 0.156E+01 0.130E+01 0.124E-03 -.197E-03 0.314E-03
-----------------------------------------------------------------------------------------------
0.411E+02 -.118E+03 -.133E+02 0.561E-12 0.160E-13 0.152E-12 -.411E+02 0.118E+03 0.134E+02 -.385E-01 0.100E-01 -.513E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.84160 6.79277 9.03853 -0.050453 0.050950 0.042947
7.90216 5.91436 7.19078 0.060555 -0.081696 0.004710
3.87989 4.33870 0.52868 0.048676 -0.014102 -0.053171
2.36530 7.65259 2.35851 0.001129 -0.050104 0.005022
7.02730 8.25128 0.31188 0.032279 0.009520 0.003068
5.60337 5.70980 7.16258 -0.047267 -0.003820 0.005995
2.39510 1.14938 4.82763 0.019656 0.039060 0.065116
5.55635 4.32848 3.11492 -0.113270 0.046647 0.061151
5.43248 0.96496 9.50126 -0.026998 -0.012120 -0.126901
0.36640 4.96649 5.34111 0.005546 -0.072343 -0.181027
4.45717 0.20744 6.91560 -0.030983 -0.024026 0.044630
2.25292 2.29545 9.79174 -0.092267 0.026260 0.040245
9.89976 1.50811 8.80752 0.035583 0.069556 -0.003612
8.59036 8.85998 4.01105 0.067409 0.008116 -0.008498
5.94403 1.61517 2.11680 0.016279 -0.085343 -0.053306
9.93223 6.91081 0.48433 -0.072083 -0.006507 -0.062150
8.81325 3.80837 7.33847 -0.043267 0.038490 -0.023534
6.04359 2.73974 7.20324 -0.009101 -0.116280 0.072062
1.81398 0.55573 1.95775 0.027487 0.014093 -0.004276
5.59338 8.11081 5.39410 -0.028304 0.002348 0.017093
0.16707 9.83916 6.28381 0.020175 0.032572 0.026487
5.01570 8.87243 2.54864 0.186350 0.076413 0.019300
0.18931 7.24917 7.61155 -0.033685 -0.014560 -0.062461
8.42228 5.83596 3.02834 -0.113270 -0.003909 -0.064051
9.01064 1.52105 1.69218 -0.018225 -0.112164 0.011801
6.39752 6.99403 9.60909 -0.018780 -0.068294 -0.017267
3.95684 5.78033 9.95440 -0.033563 0.014624 0.062561
5.19896 4.24620 1.48769 0.053244 -0.019447 -0.183749
2.66872 0.45257 3.34439 0.000359 0.105792 -0.020283
2.51634 0.97848 0.55868 -0.045532 -0.006727 0.036032
3.65794 3.15021 9.53130 -0.038562 -0.016368 -0.001911
5.17620 4.11105 7.01864 0.009025 0.063809 -0.060533
6.19428 8.09373 1.73026 -0.013155 -0.010136 0.081002
5.36218 6.53887 5.76133 -0.045961 0.019311 -0.077675
4.18684 0.51947 8.50545 0.116688 -0.017715 0.024221
4.94336 1.36142 0.83247 -0.063957 0.115764 0.042027
8.56557 7.44298 3.22514 -0.029497 0.046247 -0.004234
6.16364 2.26573 8.75300 -0.115005 0.002849 -0.026015
5.42899 1.45600 6.38369 0.059266 0.022753 -0.066065
0.49458 6.71088 9.13352 0.013426 -0.061080 -0.003836
1.35210 1.74935 8.52550 0.052954 -0.000149 0.035699
0.91186 8.69570 7.29290 -0.009206 -0.089877 0.018369
8.68670 7.33288 7.59151 -0.023750 0.006549 -0.011522
1.11401 7.19756 1.39761 0.023521 0.055341 -0.064431
7.54013 3.02001 6.60073 0.009755 -0.016925 -0.017893
9.19098 3.00224 8.71211 0.008320 0.077831 -0.062479
6.86816 5.31094 3.28971 0.104592 -0.102577 -0.037308
4.69503 8.23256 4.02233 0.027660 -0.132256 0.106718
5.10554 8.86405 6.79942 0.140418 -0.056600 -0.033516
9.86798 8.80817 5.07555 -0.008511 0.013791 0.047724
3.58057 8.64944 1.74684 -0.070719 0.064614 -0.054950
5.70977 0.15979 2.86388 -0.039208 -0.064201 -0.021916
0.60040 6.17531 6.43993 0.040825 0.088224 0.079208
10.07864 3.67381 6.27466 -0.064095 -0.005280 -0.020633
9.40867 5.17079 4.15229 0.053993 0.025951 -0.053183
9.67004 0.98830 0.21313 0.089100 -0.010622 0.125275
6.72237 9.80842 9.52162 -0.069313 0.104048 0.030554
8.84850 0.33040 3.12156 0.091121 -0.037890 0.048398
1.36778 3.67990 0.49627 -0.050254 -0.085424 -0.069643
9.13940 0.40723 7.51598 -0.007117 -0.081838 -0.035645
7.18198 8.97371 5.18860 -0.024394 -0.008972 0.051686
7.42677 2.30788 1.27887 -0.012670 -0.018515 -0.003576
8.91207 5.52470 1.24028 0.036946 0.015403 -0.035552
8.75719 8.17718 0.40208 0.088907 0.009550 0.003076
3.19688 0.05310 5.85307 0.009264 -0.056617 -0.037383
1.76060 4.69794 4.44509 0.116064 0.084849 -0.080700
4.18924 4.80447 4.00725 0.079479 0.100808 0.034957
5.78385 2.66918 3.46127 0.024339 -0.000943 0.000904
0.79552 1.05423 5.43278 0.033920 0.025222 -0.030306
3.19157 2.65299 4.82414 -0.012314 0.154123 0.112260
2.40423 4.20495 1.39067 -0.055149 0.109027 -0.104380
3.04093 4.02507 4.44667 0.025018 -0.138204 0.043097
9.16566 9.10341 0.23903 -0.037898 0.038879 0.027844
2.96753 9.23445 5.68251 -0.080569 0.010232 -0.019786
5.97256 2.27820 4.38521 -0.049629 0.053989 -0.086796
7.28610 2.50988 0.21662 0.048236 -0.152628 -0.021498
0.42029 1.95105 5.76921 -0.013205 0.000452 -0.041119
2.13625 5.09633 1.80400 -0.090687 -0.013115 0.115929
6.77211 9.44100 8.48119 0.024761 0.049214 0.049841
8.13127 0.95789 3.69727 -0.017688 -0.001589 -0.045120
1.05169 4.38937 9.86778 -0.023105 0.076237 0.079204
8.33286 0.97397 7.03064 0.073949 -0.009025 0.027394
7.65174 8.84403 6.17269 0.008783 -0.006937 0.053960
9.33902 4.52983 1.11028 0.041658 0.010508 0.053973
7.64144 0.22981 9.66892 -0.038370 0.023720 -0.017014
9.78673 0.59479 3.64289 0.072369 0.029392 0.075852
0.48620 3.40025 1.07400 -0.004606 -0.106319 -0.003704
8.67189 9.71187 8.00980 0.015964 -0.056539 0.047612
4.06633 5.80703 4.14373 0.030983 -0.096770 0.005384
6.81579 10.01218 5.18046 0.012049 0.057985 0.010277
7.96342 5.49872 0.67436 -0.004674 0.051522 -0.026670
4.09170 8.06661 9.04133 0.034512 0.007186 -0.002307
7.99454 5.84759 5.70652 -0.033801 -0.005665 0.004483
3.09899 6.39737 2.60961 -0.067434 0.001315 -0.055740
1.11637 9.44609 1.72682 -0.133880 -0.121765 0.046583
9.67242 2.65604 2.39185 0.006473 0.080615 -0.134279
1.80131 8.15352 3.62929 0.040975 0.031249 -0.028073
0.89037 1.64121 2.27468 -0.047859 0.041964 0.012735
7.55608 3.30158 1.72528 -0.055532 -0.084702 0.005035
1.68412 5.26794 3.59650 0.089889 0.014987 0.259228
4.17192 2.40300 4.63404 -0.101105 0.038732 0.082946
-----------------------------------------------------------------------------------
total drift: 0.014320 0.002832 -0.000160
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -658.7617011904 eV
energy without entropy= -658.8067659714 energy(sigma->0) = -658.77672278
d Force = 0.3154375E-01[ 0.107E-01, 0.524E-01] d Energy = 0.3174666E-01-0.203E-03
d Force =-0.3266346E+01[-0.312E+01,-0.341E+01] d Ewald =-0.3266011E+01-0.335E-03
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
Conjugate gradient step on ions:
trial-energy change: -0.031747 1 .order -0.031544 -0.052392 -0.010695
(g-gl).g = 0.112E+00 g.g = 0.110E+00 gl.gl = 0.126E+00
g(Force) = 0.110E+00 g(Stress)= 0.000E+00 ortho =-0.273E-02
gamma = 0.89026
trial = 0.48762
opt step = 0.60830 (harmonic = 0.61269) maximal distance =0.03714694
next E = -658.763028 (d E = -0.03307)
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3912
total energy-change (2. order) : 0.3863228E-03 (-0.1174425E+00)
number of electron 386.0000206 magnetization
augmentation part 19.0136088 magnetization
free energy = -0.658761324011E+03 energy without entropy= -0.658806004167E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4592
total energy-change (2. order) :-0.2075848E-02 (-0.2429176E-02)
number of electron 386.0000206 magnetization
augmentation part 19.0132201 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8845
0.8845
free energy = -0.658763399860E+03 energy without entropy= -0.658807881684E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4664
total energy-change (2. order) : 0.1827078E-03 (-0.4792581E-04)
number of electron 386.0000206 magnetization
augmentation part 19.0132045 magnetization
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4731
1.0023 1.9439
free energy = -0.658763217152E+03 energy without entropy= -0.658807665008E+03
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 53( 4) ---------------------------------------